From bf46db808ea5f01d00d562df13acbf538ed509e5 Mon Sep 17 00:00:00 2001 From: Chandan Paul Date: Thu, 15 Aug 2024 13:24:06 -0400 Subject: [PATCH 1/3] FDS Verification: Add six additional mechanisms to the Verification guide. --- Manuals/Bibliography/FDS_general.bib | 67 + .../FDS_Verification_Guide.tex | 123 +- .../Cantera/Ethylene_TianfengLu.yaml | 1740 ++++++ .../{smooke.yaml => Methane_Smooke.yaml} | 0 .../Cantera/Methane_TianfengLu.yaml | 1211 ++++ ...{grimech30.yaml => Methane_grimech30.yaml} | 0 .../Cantera/Propane_USC.yaml | 2927 +++++++++ ...{mixtureZ66_C3H8.yaml => Propane_Z66.yaml} | 0 .../Cantera/nHeptane_Chalmers.yaml | 1284 ++++ .../Chemkin/Ethylene_TianfengLu_kinetics.dat | 539 ++ .../Chemkin/Ethylene_TianfengLu_thermo.dat | 403 ++ .../Chemkin/Ethylene_TianfengLu_transport.dat | 117 + .../Chemkin/Methane_TianfengLu_kinetics.dat | 477 ++ ...ermo.dat => Methane_TianfengLu_thermo.dat} | 0 ...t.dat => Methane_TianfengLu_transport.dat} | 0 ...ics.dat => Methane_grimech30_kinetics.dat} | 0 .../Chemkin/Methane_grimech30_thermo.dat | 222 + .../Chemkin/Methane_grimech30_transport.dat | 110 + .../Chemkin/Propane_USC_kinetics.dat | 963 +++ .../Chemkin/Propane_USC_thermo.dat | 403 ++ .../Chemkin/Propane_USC_transport.dat | 136 + .../Chemkin/nHeptane_Chalmers_kinetics.dat | 241 + .../Chemkin/nHeptane_Chalmers_thermo.dat | 171 + .../Chemkin/nHeptane_Chalmers_transport.dat | 999 ++++ .../FDS/Ethylene_TianfengLu.fds | 2397 ++++++++ .../FDS/Methane_Smooke.fds | 415 ++ .../FDS/Methane_TianfengLu.fds | 2151 +++++++ .../{grimech30.fds => Methane_grimech30.fds} | 0 .../Chemical_Mechanisms/FDS/Propane_USC.fds | 5245 +++++++++++++++++ .../Chemical_Mechanisms/FDS/Propane_Z66.fds | 815 +++ .../FDS/nHeptane_Chalmers.fds | 1988 +++++++ .../Chemical_Mechanisms/README.md | 22 + .../FDS_verification_dataplot_inputs.csv | 60 +- .../Python/scripts/cantera_ignition_delay.py | 218 +- ...elay_Ethylene_TianfengLu_T1100K_Phi1p0.fds | 22 + ...ign_delay_Methane_Smooke_T1100K_Phi1p0.fds | 22 + ...delay_Methane_TianfengLu_T1100K_Phi1p0.fds | 22 + ...delay_Methane_grimech30_T1000K_Phi0p6.fds} | 4 +- ...delay_Methane_grimech30_T1000K_Phi1p0.fds} | 4 +- ...delay_Methane_grimech30_T1000K_Phi1p4.fds} | 4 +- ...delay_Methane_grimech30_T1100K_Phi0p6.fds} | 4 +- ...delay_Methane_grimech30_T1100K_Phi1p0.fds} | 4 +- ...delay_Methane_grimech30_T1100K_Phi1p4.fds} | 4 +- ...delay_Methane_grimech30_T1200K_Phi0p6.fds} | 4 +- ...delay_Methane_grimech30_T1200K_Phi1p0.fds} | 4 +- ...delay_Methane_grimech30_T1200K_Phi1p4.fds} | 4 +- ..._delay_Methane_grimech30_T900K_Phi0p6.fds} | 4 +- ..._delay_Methane_grimech30_T900K_Phi1p0.fds} | 4 +- ..._delay_Methane_grimech30_T900K_Phi1p4.fds} | 4 +- .../ign_delay_Propane_USC_T1100K_Phi1p0.fds | 22 + .../ign_delay_Propane_Z66_T1100K_Phi1p0.fds | 22 + ..._delay_nHeptane_Chalmers_T1100K_Phi1p0.fds | 22 + Verification/FDS_Cases.sh | 30 +- 53 files changed, 25486 insertions(+), 168 deletions(-) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Ethylene_TianfengLu.yaml rename Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/{smooke.yaml => Methane_Smooke.yaml} (100%) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_TianfengLu.yaml rename Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/{grimech30.yaml => Methane_grimech30.yaml} (100%) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_USC.yaml rename Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/{mixtureZ66_C3H8.yaml => Propane_Z66.yaml} (100%) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/nHeptane_Chalmers.yaml create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_kinetics.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_thermo.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_transport.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_kinetics.dat rename Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/{grimech30_thermo.dat => Methane_TianfengLu_thermo.dat} (100%) rename Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/{grimech30_transport.dat => Methane_TianfengLu_transport.dat} (100%) rename Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/{grimech30_kinetics.dat => Methane_grimech30_kinetics.dat} (100%) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_thermo.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_transport.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_kinetics.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_thermo.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_transport.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_kinetics.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_thermo.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_transport.dat create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Ethylene_TianfengLu.fds create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_Smooke.fds create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_TianfengLu.fds rename Utilities/Input_Libraries/Chemical_Mechanisms/FDS/{grimech30.fds => Methane_grimech30.fds} (100%) create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_USC.fds create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_Z66.fds create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/FDS/nHeptane_Chalmers.fds create mode 100644 Utilities/Input_Libraries/Chemical_Mechanisms/README.md create mode 100644 Verification/Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0.fds create mode 100644 Verification/Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0.fds create mode 100644 Verification/Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0.fds rename Verification/Chemistry/{ignition_delay_T1000K_Phi0p6.fds => ign_delay_Methane_grimech30_T1000K_Phi0p6.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1000K_Phi1p0.fds => ign_delay_Methane_grimech30_T1000K_Phi1p0.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1000K_Phi1p4.fds => ign_delay_Methane_grimech30_T1000K_Phi1p4.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1100K_Phi0p6.fds => ign_delay_Methane_grimech30_T1100K_Phi0p6.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1100K_Phi1p0.fds => ign_delay_Methane_grimech30_T1100K_Phi1p0.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1100K_Phi1p4.fds => ign_delay_Methane_grimech30_T1100K_Phi1p4.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1200K_Phi0p6.fds => ign_delay_Methane_grimech30_T1200K_Phi0p6.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1200K_Phi1p0.fds => ign_delay_Methane_grimech30_T1200K_Phi1p0.fds} (99%) rename Verification/Chemistry/{ignition_delay_T1200K_Phi1p4.fds => ign_delay_Methane_grimech30_T1200K_Phi1p4.fds} (99%) rename Verification/Chemistry/{ignition_delay_T900K_Phi0p6.fds => ign_delay_Methane_grimech30_T900K_Phi0p6.fds} (99%) rename Verification/Chemistry/{ignition_delay_T900K_Phi1p0.fds => ign_delay_Methane_grimech30_T900K_Phi1p0.fds} (99%) rename Verification/Chemistry/{ignition_delay_T900K_Phi1p4.fds => ign_delay_Methane_grimech30_T900K_Phi1p4.fds} (99%) create mode 100644 Verification/Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0.fds create mode 100644 Verification/Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0.fds create mode 100644 Verification/Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0.fds diff --git a/Manuals/Bibliography/FDS_general.bib b/Manuals/Bibliography/FDS_general.bib index 991e5599348..db005e07e48 100644 --- a/Manuals/Bibliography/FDS_general.bib +++ b/Manuals/Bibliography/FDS_general.bib @@ -8065,3 +8065,70 @@ @techreport{chemkin:1989 year = {1989}, number = {SAND89-8009} } + +@article{TianfengLu:2008, +title = "A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with NO chemistry", +author = "Tianfeng Lu and Law, {Chung K.}", +year = "2008", +doi = "10.1016/j.combustflame.2008.04.025", +volume = "154", +pages = "761--774", +journal = "Combustion and Flame", +issn = "0010-2180", +number = "4", +} + +@InProceedings{Smooke:1995, +author="Smooke, Mitchell D. and Giovangigli, V.", +title="Simplified transport and reduced chemistry models of premixed and nonpremixed combustion", +booktitle="Modeling in Combustion Science", +year="1995", +publisher="Springer Berlin Heidelberg", +address="Berlin, Heidelberg", +pages="79--106" +} + +@article{Luo:2012, +title = {Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow}, +journal = {Combustion and Flame}, +volume = {159}, +number = {1}, +pages = {265-274}, +year = {2012}, +issn = {0010-2180}, +doi = {https://doi.org/10.1016/j.combustflame.2011.05.023}, +url = {https://www.sciencedirect.com/science/article/pii/S0010218011001696}, +author = {Zhaoyu Luo and Chun Sang Yoo and Edward S. Richardson and Jacqueline H. Chen and Chung K. Law and Tianfeng Lu} +} + +@article{Qin:20001, +title = {Combustion chemistry of propane: A case study of detailed reaction mechanism optimization}, +journal = {Proceedings of the Combustion Institute}, +volume = {28}, +number = {2}, +pages = {1663-1669}, +year = {2000}, +issn = {1540-7489}, +doi = {https://doi.org/10.1016/S0082-0784(00)80565-2}, +author = {Zhiwei Qin and Vitali V. Lissianski and Huixing Yang and William C. Gardiner and Scott G. Davis and Hai Wang}, +} + +@article{Zettervall2017, +title = {Large Eddy Simulation of a premixed bluff body stabilized flame using global and skeletal reaction mechanisms}, +journal = {Combustion and Flame}, +volume = {179}, +pages = {1-22}, +year = {2017}, +issn = {0010-2180}, +doi = {https://doi.org/10.1016/j.combustflame.2016.12.007}, +url = {https://www.sciencedirect.com/science/article/pii/S0010218016303704}, +author = {N. Zettervall and K. Nordin-Bates and E.J.K. Nilsson and C. Fureby}, +} + +@INPROCEEDINGS{Tao:2007, +author = {Tao, Feng and Reitz, Rolf and Foster, D.}, +year = {2007}, +title = {Revisit of Diesel Reference Fuel (n-Heptane) Mechanism Applied to Multidimensional Diesel Ignition and Combustion Simulations}, +booktitle = {Seventeenth International Multidimensional Engine Modeling User's Group Meeting at the SAE Congress, April 15, 2007, Detroit, Michigan}, +} + diff --git a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex index ea231448bea..3be9c239a48 100644 --- a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex +++ b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex @@ -3758,59 +3758,116 @@ \subsubsection{Soot Production (\textct{hrrpuv\_reac\_soot})} This example combi \section{Ignition Delay verification with Cantera (\textct{ignition\_delay})} \label{ignition_delay} -Twelve constant volume ignition delay cases are compared with the output from Cantera \cite{cantera:2023} to verify the implementation of detailed chemical mechanisms, as described in the FDS Tech Guide \cite{FDS_Math_Guide}. Cantera, an open-source software suite, is widely used for modeling chemical systems. These cases use methane ($\mathrm{CH_4}$) as fuel, with chemical kinetics represented by the GRI-3 mechanism \cite{gri3:1999}. They are configured for equivalence ratios of 0.6, 1.0, and 1.4, with initial temperatures of 626.85~$^\circ$C (900 K), 726.85~$^\circ$C (1000 K), 826.85~$^\circ$C (1100 K), and 926.85~$^\circ$C (1200 K) at standard atmospheric pressure. The comparisons of temperature and OH mass fraction between FDS and Cantera are shown in Figs. ~\ref{fig:ignition_delay_phi_0.6}-\ref{fig:ignition_delay_phi_1.4}. +Constant volume ignition delay cases are compared with output from Cantera \cite{cantera:2023} to verify the implementation of detailed chemical mechanisms, as described in the FDS Technical Guide \cite{FDS_Math_Guide}. Cantera, a widely used open-source software suite for modeling chemical systems, serves as a benchmark for verification. Various chemical mechanisms are considered for this purpose. These mechanisms, formatted for FDS, can be found in the {\ct Utilities/Input\_Libraries/Chemical\_Mechanisms/FDS/} directory. The FDS User Guide \cite{FDS_Users_Guide} provides detailed instructions on generating these FDS-formatted mechanism files. +Twelve constant volume ignition delay cases are configured using chemical kinetics based on the GRI-3 mechanism \cite{gri3:1999}, stored as "Methane\_grimech30" in the FDS repository. Methane ($\mathrm{CH_4}$) is used as the fuel. They are configured for equivalence ratios of 0.6, 1.0, and 1.4, with initial temperatures of 626.85~$^\circ$C (900 K), 726.85~$^\circ$C (1000 K), 826.85~$^\circ$C (1100 K), and 926.85~$^\circ$C (1200 K) at standard atmospheric pressure. Timestep ramps are derived from Cantera-3.0 to speed up the computation. The comparisons of temperature and OH mass fraction between FDS and Cantera are shown in Figs. ~\ref{fig:ign_delay_Methane_grimech30_phi_0.6}-\ref{fig:ign_delay_Methane_grimech30_phi_1.4}. + +Six additional constant volume ignition delay cases are configured using the following chemical mechanisms: Methane\_TianfengLu \cite{TianfengLu:2008}, Methane\_Smooke \cite{Smooke:1995}, Ethylene\_TianfengLu \cite{Luo:2012}, Propane\_USC \cite{Qin:20001}, Propane\_Z66 \cite{Zettervall2017}, and nHeptane\_Chalmers \cite{Tao:2007}. These cases are set with an equivalence ratio of 1.0, an initial temperature of 826.85~$^\circ$C (1100 K), and standard atmospheric pressure. A constant timestep of $10^{-4}$ seconds is applied. Comparisons of temperature and OH mass fraction between FDS and Cantera are illustrated in Figs. ~\ref{fig:ign_delay_Methane_TianfengLu_phi_1.0}-\ref{fig:ign_delay_nHeptane_Chalmers_phi_1.0}. + +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Methane\_grimech30 mechanism at an equivalence ratio of 0.6.} +\label{fig:ign_delay_Methane_grimech30_phi_0.6} +\end{figure} + +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Methane\_grimech30 mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Methane_grimech30_phi_1.0} +\end{figure} \begin{figure}[p] \begin{tabular*}{\textwidth}{lr} -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_0p6_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_0p6_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_0p6_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_0p6_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_0p6_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_0p6_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_0p6_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_0p6_OH} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_OH} \\ +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_OH} \end{tabular*} -\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for {\ct ignition\_delay} test case at an equivalence ratio of 0.6.} -\label{fig:ignition_delay_phi_0.6} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Methane\_grimech30 mechanism at an equivalence ratio of 1.4.} +\label{fig:ign_delay_Methane_grimech30_phi_1.4} \end{figure} + \begin{figure}[p] \begin{tabular*}{\textwidth}{lr} -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_1p0_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_1p0_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_1p0_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_1p0_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_1p0_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_1p0_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_1p0_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_1p0_OH} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_OH} \end{tabular*} -\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for {\ct ignition\_delay} test case at an equivalence ratio of 1.0.} -\label{fig:ignition_delay_phi_1.0} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Methane\_TianfengLu mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Methane_TianfengLu_phi_1.0} \end{figure} \begin{figure}[p] \begin{tabular*}{\textwidth}{lr} -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_1p4_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_900_1p4_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_1p4_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1000_1p4_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_1p4_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1100_1p4_OH} \\ -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_1p4_TMP} & -\includegraphics[height=2.15in]{SCRIPT_FIGURES/ignition_delay_1200_1p4_OH} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_OH} \end{tabular*} -\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for {\ct ignition\_delay} test case at an equivalence ratio of 1.4.} -\label{fig:ignition_delay_phi_1.4} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Methane\_Smooke mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Methane_Smooke_phi_1.0} \end{figure} +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Ethylene\_TianfengLu mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Ethylene_TianfengLu_phi_1.0} +\end{figure} + +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Propane\_USC mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Propane_USC_phi_1.0} +\end{figure} + +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for Propane\_Z66 mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_Propane_Z66_phi_1.0} +\end{figure} + +\begin{figure}[p] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_TMP} & +\includegraphics[height=2.15in]{SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_OH} +\end{tabular*} +\caption[Results of the {\ct ignition\_delay} test cases]{Comparison of temperature and OH mass fraction for nHeptane\_Chalmers mechanism at an equivalence ratio of 1.0.} +\label{fig:ign_delay_nHeptane_Chalmers_phi_1.0} +\end{figure} -\section{Mixture Fraction (\textct{burke\_schumann})} +\section{Mixture Fraction (\textct{burke\_schumann})}{} \label{Mix_Frac} -\label{burke_schumann_spec} +\label{burke_schumann_spec} \label{burke_schumann_temp} For simple one-step reactions of the form F + O $\rightarrow$ P, there is an optional output quantity called the mixture fraction. To test that this output is correctly implemented we consider a set of methane-air mixtures in a test chamber that span the entire range of equivalence ratio. The complete combustion of methane is given by: diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Ethylene_TianfengLu.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Ethylene_TianfengLu.yaml new file mode 100644 index 00000000000..6a6660613b1 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Ethylene_TianfengLu.yaml @@ -0,0 +1,1740 @@ +description: |- + **************************************************************************** + + A 32-Species Skeletal Mechanism for C2H4-air + + Z. Luo, C.S. Yoo, E.S. Richardson, J.H. Chen, C.K. Law, and T.F. Lu, + "Chemical explosive mode analysis for a turbulent lifted ethylene jet + flame in highly-heated coflow," + Combustion and Flame, + doi:10.1016/j.combustflame.2011.05.023, 2011. + + **************************************************************************** + +generator: ck2yaml +input-files: [Ethylene_TianfengLu_kinetics.dat, Ethylene_TianfengLu_thermo.dat, + Ethylene_TianfengLu_transport.dat] +cantera-version: 3.0.0 +date: Wed, 14 Aug 2024 11:41:38 -0400 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, CH, CH2, CH2*, CH3, CH4, CO, + CO2, HCO, CH2O, CH3O, C2H2, H2CC, C2H3, C2H4, C2H5, C2H6, HCCO, CH2CO, + CH2CHO, CH3CHO, aC3H5, C3H6, nC3H7, N2] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L 7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: L 1/90 + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, + 3858.657, 4.4766961] + note: RUS 78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L 8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: L 5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: L 7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH2* + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, + 1.67755843e+04, 8.48007179] + note: L11/89 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + note: L 7/88 + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: HCO + composition: {H: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, + 4011.91815, 9.79834492] + note: L12/89 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 +- name: CH2O + composition: {H: 2, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, + 978.6011, 13.152177] + - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, + 127.83252, 2.929575] + note: '121686' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, + 2.59359992e+04, -1.23028121] + note: L 1/91 + transport: + model: gas + geometry: linear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 +- name: H2CC + composition: {H: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.2815483, 6.9764791e-03, -2.3855244e-06, -1.2104432e-09, 9.8189545e-13, + 4.8621794e+04, 5.920391] + - [4.278034, 4.7562804e-03, -1.6301009e-06, 2.5462806e-10, -1.4886379e-14, + 4.8316688e+04, 0.64023701] + note: L12/89 + transport: + model: gas + geometry: nonlinear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14, + 3.46128739e+04, 7.78732378] + note: L 2/92 + transport: + model: gas + geometry: nonlinear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 1.0 + note: '*' +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, + 4939.88614, 10.3053693] + note: L 1/91 + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, + 1.285752e+04, 13.4624343] + note: L12/92 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, + -1.15222055e+04, 2.66682316] + - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, + -1.14263932e+04, 15.1156107] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- name: HCCO + composition: {H: 1, C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: SRIC91 + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 + note: '*' +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: L 5/90 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH2CHO + composition: {O: 1, H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4090624, 0.010738574, 1.8914925e-06, 7.1585831e-09, 2.8673851e-12, + 1521.4766, 9.5714535] + - [5.9756699, 8.1305914e-03, -2.7436245e-06, 4.0703041e-10, -2.1760171e-14, + 490.32178, -5.0320879] + note: T04/83 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: aC3H5 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.3631835, 0.019813821, 1.249706e-05, -3.3355555e-08, 1.5846571e-11, + 1.9245629e+04, 17.173214] + - [6.5007877, 0.014324731, -5.6781632e-06, 1.1080801e-09, -9.0363887e-14, + 1.7482449e+04, -11.24305] + note: PD5/98 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: C3H6 + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.493307, 0.02092518, 4.486794e-06, -1.668912e-08, 7.158146e-12, + 1074.826, 16.14534] + - [6.732257, 0.01490834, -4.949899e-06, 7.212022e-10, -3.766204e-14, + -923.5703, -13.31335] + note: '120186' + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: nC3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.0491173, 0.026008973, 2.3542516e-06, -1.9595132e-08, 9.3720207e-12, + 1.0312346e+04, 21.136034] + - [7.7097479, 0.016031485, -5.2720238e-06, 7.5888352e-10, -3.8862719e-14, + 7976.2236, -15.515297] + note: P11/94 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + +reactions: +- equation: H + O2 <=> O + OH # Reaction 1 + rate-constant: {A: 8.3e+13, b: 0.0, Ea: 1.4413e+04} + note: |- + R1 + GRI1.2 +- equation: O + H2 <=> H + OH # Reaction 2 + rate-constant: {A: 5.0e+04, b: 2.67, Ea: 6290.0} + note: |- + R2 + GRI1.2 +- equation: OH + H2 <=> H + H2O # Reaction 3 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} + note: |- + R3 + GRI1.2 +- equation: OH + OH <=> O + H2O # Reaction 4 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} + note: |- + R4 + GRI1.2 +- equation: H + H + M <=> H2 + M # Reaction 5 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CH4: 2.0, CO2: 0.0, C2H6: 3.0, C2H2: 3.0, + C2H4: 3.0} + note: |- + R5 + GRI1.2 +- equation: H + H + H2 <=> H2 + H2 # Reaction 6 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} + note: |- + R6 + GRI1.2 +- equation: H + H + H2O <=> H2 + H2O # Reaction 7 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} + note: |- + R7 + GRI1.2 +- equation: H + H + CO2 <=> H2 + CO2 # Reaction 8 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} + note: |- + R8 + GRI1.2 +- equation: H + OH + M <=> H2O + M # Reaction 9 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, CH4: 2.0, C2H6: 3.0, C2H2: 3.0, C2H4: 3.0} + note: |- + R9 + GRI1.2 +- equation: O + H + M <=> OH + M # Reaction 10 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R10 + GRI1.2 +- equation: O + O + M <=> O2 + M # Reaction 11 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, CH4: 2.0, CO: 1.75, CO2: 3.6, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R11 + GRI1.2 +- equation: H + O2 + M <=> HO2 + M # Reaction 12 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, CO: 0.75, CO2: 1.5, C2H6: 1.5, N2: 0.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R12 + GRI1.2 +- equation: H + O2 + O2 <=> HO2 + O2 # Reaction 13 + rate-constant: {A: 3.0e+20, b: -1.72, Ea: 0.0} + note: |- + R13 + GRI1.2 +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 14 + rate-constant: {A: 1.652e+19, b: -0.76, Ea: 0.0} + note: |- + R14 + GRI-Mech 1.2a +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 15 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0} + note: |- + R15 + New Stanf. measur. +- equation: OH + OH (+M) <=> H2O2 (+M) # Reaction 16 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R16 + GRI1.2 +- equation: HO2 + H <=> O + H2O # Reaction 17 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} + note: |- + R17 + GRI1.2 +- equation: HO2 + H <=> O2 + H2 # Reaction 18 + rate-constant: {A: 1.66e+13, b: 0.0, Ea: 820.0} + note: |- + R18 + Mueller et al. +- equation: HO2 + H <=> OH + OH # Reaction 19 + rate-constant: {A: 7.08e+13, b: 0.0, Ea: 300.0} + note: |- + R19 + Mueller et al. +- equation: HO2 + O <=> OH + O2 # Reaction 20 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + R20 + GRI1.2 +- equation: HO2 + OH <=> O2 + H2O # Reaction 21 + rate-constant: {A: 4.64e+13, b: 0.0, Ea: -500.0} + note: |- + R21 + GRI-Mech 1.2a +- equation: HO2 + HO2 <=> O2 + H2O2 # Reaction 22 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} + note: |- + R22 + GRI1.2 +- equation: HO2 + HO2 <=> O2 + H2O2 # Reaction 23 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} + note: |- + R23 + GRI1.2 +- equation: H2O2 + H <=> HO2 + H2 # Reaction 24 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} + note: |- + R24 + GRI1.2 +- equation: H2O2 + H <=> OH + H2O # Reaction 25 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} + note: |- + R25 + GRI1.2 +- equation: H2O2 + O <=> OH + HO2 # Reaction 26 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} + note: |- + R26 + GRI1.2 +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 27 + duplicate: true + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 320.0} + note: |- + R27 + GRI1.2 +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 28 + duplicate: true + rate-constant: {A: 5.8e+14, b: 0.0, Ea: 9560.0} + note: |- + R28 + GRI1.2 +- equation: CO + O + M <=> CO2 + M # Reaction 29 + type: three-body + rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} + efficiencies: {H2: 2.0, O2: 6.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 3.5, + C2H6: 3.0, C2H2: 3.0, C2H4: 3.0} + note: |- + R29 + GRI1.2 +- equation: CO + OH <=> CO2 + H # Reaction 30 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} + note: |- + R30 + GRI1.2 +- equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 31 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R31 + GRI1.2 +- equation: CO + O2 <=> CO2 + O # Reaction 32 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} + note: |- + R32 + GRI1.2 +- equation: CO + HO2 <=> CO2 + OH # Reaction 33 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} + note: |- + R33 + GRI1.2 +- equation: CH + O <=> CO + H # Reaction 34 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} + note: |- + R34 + GRI1.2 +- equation: CH + OH <=> HCO + H # Reaction 35 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R35 + GRI1.2 +- equation: CH + H2 <=> CH2 + H # Reaction 36 + rate-constant: {A: 1.107e+08, b: 1.79, Ea: 1670.0} + note: |- + R36 + GRI1.2 +- equation: CH + H2O <=> CH2O + H # Reaction 37 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.0} + note: |- + R37 + GRI1.2 +- equation: CH + O2 <=> HCO + O # Reaction 38 + rate-constant: {A: 3.3e+13, b: 0.0, Ea: 0.0} + note: |- + R38 + GRI1.2 +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 39 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R39 + GRI1.2 +- equation: CH + CO2 <=> HCO + CO # Reaction 40 + rate-constant: {A: 3.4e+12, b: 0.0, Ea: 690.0} + note: |- + R40 + GRI1.2 +- equation: HCO + H (+M) <=> CH2O (+M) # Reaction 41 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R41 + GRI1.2 +- equation: HCO + H <=> CO + H2 # Reaction 42 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} + note: |- + R42 + GRI1.2 +- equation: HCO + O <=> CO + OH # Reaction 43 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R43 + GRI1.2 +- equation: HCO + O <=> CO2 + H # Reaction 44 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R44 + GRI1.2 +- equation: HCO + OH <=> CO + H2O # Reaction 45 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + R45 + GRI1.2 +- equation: HCO + M <=> CO + H + M # Reaction 46 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R46 + GRI1.2 beta(H2O)=18 +- equation: HCO + O2 <=> CO + HO2 # Reaction 47 + rate-constant: {A: 7.6e+12, b: 0.0, Ea: 400.0} + note: |- + R47 + GRI1.2 +- equation: CH2 + H (+M) <=> CH3 (+M) # Reaction 48 + type: falloff + low-P-rate-constant: {A: 3.2e+27, b: -3.14, Ea: 1230.0} + high-P-rate-constant: {A: 2.5e+16, b: -0.8, Ea: 0.0} + Troe: {A: 0.68, T3: 78.0, T1: 1995.0, T2: 5590.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R48 + GRI1.2 +- equation: CH2 + H2 <=> H + CH3 # Reaction 49 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} + note: |- + R49 + GRI1.2 +- equation: CH2 + O <=> HCO + H # Reaction 50 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} + note: |- + R50 + GRI1.2 +- equation: CH2 + O2 <=> HCO + OH # Reaction 51 + rate-constant: {A: 1.056e+13, b: 0.0, Ea: 1500.0} + note: |- + R51 + GRI1.2 alpha = 0.8 +- equation: CH2 + O2 <=> CO2 + H + H # Reaction 52 + rate-constant: {A: 2.64e+12, b: 0.0, Ea: 1500.0} + note: |- + R52 + Wagner's CO/CO2 ratio, alpha = 0.2 +- equation: CH2 + OH <=> CH2O + H # Reaction 53 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + R53 + GRI1.2 +- equation: CH2 + OH <=> CH + H2O # Reaction 54 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} + note: |- + R54 + GRI1.2 +- equation: CH2 + HO2 <=> CH2O + OH # Reaction 55 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + R55 + GRI1.2 +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R56 + GRI1.2 +- equation: CH2 + CH <=> C2H2 + H # Reaction 57 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + R57 + GRI1.2 +- equation: CH2 + CH2 <=> C2H2 + H2 # Reaction 58 + rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} + note: |- + R58 + GRI1.2 +- equation: CH2* + N2 <=> CH2 + N2 # Reaction 59 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} + note: |- + R59 + GRI1.2 +- equation: CH2* + H <=> CH + H2 # Reaction 60 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R60 + GRI1.2 +- equation: CH2* + O <=> CO + H2 # Reaction 61 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + R61 + GRI1.2 +- equation: CH2* + O <=> HCO + H # Reaction 62 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + R62 + GRI1.2 +- equation: CH2* + OH <=> CH2O + H # Reaction 63 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R63 + GRI1.2 +- equation: CH2* + H2 <=> CH3 + H # Reaction 64 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: |- + R64 + GRI1.2 +- equation: CH2* + O2 <=> H + OH + CO # Reaction 65 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} + note: |- + R65 + GRI1.2 +- equation: CH2* + O2 <=> CO + H2O # Reaction 66 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + R66 + GRI1.2 +- equation: CH2* + H2O <=> CH2 + H2O # Reaction 67 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R67 + GRI1.2 +- equation: CH2* + CO <=> CH2 + CO # Reaction 68 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: |- + R68 + GRI1.2 +- equation: CH2* + CO2 <=> CH2 + CO2 # Reaction 69 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} + note: |- + R69 + GRI1.2 +- equation: CH2* + CO2 <=> CH2O + CO # Reaction 70 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} + note: |- + R70 + GRI1.2 +- equation: CH2O + H (+M) <=> CH3O (+M) # Reaction 71 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R71 + GRI1.2 +- equation: CH2O + H <=> HCO + H2 # Reaction 72 + rate-constant: {A: 2.3e+10, b: 1.05, Ea: 3275.0} + note: |- + R72 + GRI1.2 +- equation: CH2O + O <=> HCO + OH # Reaction 73 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} + note: |- + R73 + GRI1.2 +- equation: CH2O + OH <=> HCO + H2O # Reaction 74 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} + note: |- + R74 + GRI1.2 +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 75 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} + note: |- + R75 + GRI1.2 +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 76 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} + note: |- + R76 + GRI1.2 +- equation: CH2O + CH <=> CH2CO + H # Reaction 77 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} + note: |- + R77 + GRI1.2 +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 78 + type: falloff + low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 383.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R78 + GRI1.2 +- equation: CH3 + O <=> CH2O + H # Reaction 79 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} + note: |- + R79 + GRI1.2 +- equation: CH3 + OH <=> CH2 + H2O # Reaction 80 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} + note: |- + R80 + GRI1.2 +- equation: CH3 + OH <=> CH2* + H2O # Reaction 81 + rate-constant: {A: 2.501e+13, b: 0.0, Ea: 0.0} + note: |- + R81 + GRI1.2 +- equation: CH3 + O2 <=> O + CH3O # Reaction 82 + rate-constant: {A: 3.083e+13, b: 0.0, Ea: 2.88e+04} + note: |- + R82 + GRI-Mech 1.2a +- equation: CH3 + O2 <=> OH + CH2O # Reaction 83 + rate-constant: {A: 3.6e+10, b: 0.0, Ea: 8940.0} + note: |- + R83 + GRI1.2 +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 84 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} + note: |- + R84 + GRI1.2 +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 85 + rate-constant: {A: 1.34e+13, b: 0.0, Ea: 0.0} + note: |- + R85 + GRI-Mech 1.2a +- equation: CH3 + H2O2 <=> CH4 + HO2 # Reaction 86 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180.0} + note: |- + R86 + GRI1.2 +- equation: CH3 + CH <=> C2H3 + H # Reaction 87 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R87 + GRI1.2 +- equation: CH3 + HCO <=> CH4 + CO # Reaction 88 + rate-constant: {A: 8.48e+12, b: 0.0, Ea: 0.0} + note: |- + R88 + GRI1.2 - 1.8E13 for recombination +- equation: CH3 + HCO (+M) <=> CH3CHO (+M) # Reaction 89 + type: falloff + low-P-rate-constant: {A: 2.2e+48, b: -9.588, Ea: 5100.0} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.6173, T3: 13.076, T1: 2078.0, T2: 5093.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R89 + TS1, RRKM +- equation: CH3 + CH2O <=> CH4 + HCO # Reaction 90 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} + note: |- + R90 + GRI1.2 +- equation: CH3 + CH2 <=> C2H4 + H # Reaction 91 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + R91 + GRI1.2 +- equation: CH3 + CH2* <=> C2H4 + H # Reaction 92 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} + note: |- + R92 + GRI1.2 +- equation: CH3 + CH3 (+M) <=> C2H6 (+M) # Reaction 93 + type: falloff + low-P-rate-constant: {A: 1.77e+50, b: -9.67, Ea: 6220.0} + high-P-rate-constant: {A: 2.12e+16, b: -0.97, Ea: 620.0} + Troe: {A: 0.5325, T3: 151.0, T1: 1038.0, T2: 4970.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R93 + GRI1.2 +- equation: CH3 + CH3 <=> H + C2H5 # Reaction 94 + rate-constant: {A: 4.99e+12, b: 0.1, Ea: 1.06e+04} + note: |- + R94 + GRI1.2 +- equation: CH3 + HCCO <=> C2H4 + CO # Reaction 95 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + R95 + Est. HW AL +- equation: CH3O + H <=> CH2O + H2 # Reaction 96 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + R96 + GRI1.2 +- equation: CH3O + H <=> CH3 + OH # Reaction 97 + rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} + note: |- + R97 + GRI1.2 +- equation: CH3O + H <=> CH2* + H2O # Reaction 98 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 0.0} + note: |- + R98 + GRI1.2 +- equation: CH3O + O <=> CH2O + OH # Reaction 99 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + R99 + GRI1.2 +- equation: CH3O + OH <=> CH2O + H2O # Reaction 100 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: |- + R100 + GRI1.2 +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 101 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} + note: |- + R101 + GRI1.2 +- equation: CH4 + H <=> CH3 + H2 # Reaction 102 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} + note: |- + R102 + GRI1.2 +- equation: CH4 + O <=> CH3 + OH # Reaction 103 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} + note: |- + R103 + GRI1.2 +- equation: CH4 + OH <=> CH3 + H2O # Reaction 104 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} + note: |- + R104 + GRI1.2 +- equation: CH4 + CH <=> C2H4 + H # Reaction 105 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + R105 + GRI1.2 +- equation: CH4 + CH2 <=> CH3 + CH3 # Reaction 106 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} + note: |- + R106 + GRI1.2 +- equation: CH4 + CH2* <=> CH3 + CH3 # Reaction 107 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} + note: |- + R107 + GRI1.2 +- equation: HCCO + H <=> CH2* + CO # Reaction 108 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + R108 + GRI1.2 +- equation: HCCO + O <=> H + CO + CO # Reaction 109 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + R109 + GRI1.2 +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 110 + rate-constant: {A: 1.6e+12, b: 0.0, Ea: 854.0} + note: |- + R110 + GRI1.2 +- equation: HCCO + CH <=> C2H2 + CO # Reaction 111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + R111 + GRI1.2 +- equation: HCCO + CH2 <=> C2H3 + CO # Reaction 112 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R112 + GRI1.2 +- equation: HCCO + HCCO <=> C2H2 + CO + CO # Reaction 113 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + R113 + GRI1.2 +- equation: C2H2 (+M) <=> H2CC (+M) # Reaction 114 + type: falloff + low-P-rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.97e+04} + high-P-rate-constant: {A: 8.0e+14, b: -0.52, Ea: 5.075e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 2.5, C2H4: 2.5} + note: |- + R114 + RRKM with 97.7 kcal/mol for H2CC +- equation: C2H3 (+M) <=> C2H2 + H (+M) # Reaction 115 + type: falloff + low-P-rate-constant: {A: 2.565e+27, b: -3.4, Ea: 3.579872e+04} + high-P-rate-constant: {A: 3.86e+08, b: 1.62, Ea: 3.704822e+04} + Troe: {A: 1.9816, T3: 5383.7, T1: 4.2932, T2: -0.0795} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R115 + 96KNY/SLA, Zoran's Fc fit +- equation: C2H2 + O <=> HCCO + H # Reaction 116 + rate-constant: {A: 1.632e+07, b: 2.0, Ea: 1900.0} + note: |- + R116 + GRI1.2, alpha = 0.8 Michael & Wagner +- equation: C2H2 + O <=> CH2 + CO # Reaction 117 + rate-constant: {A: 4.08e+06, b: 2.0, Ea: 1900.0} + note: |- + R117 + GRI1.2, alpha = 0.2 +- equation: C2H2 + OH <=> CH2CO + H # Reaction 118 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000.0} + note: |- + R118 + GRI1.2 +- equation: C2H2 + OH <=> CH3 + CO # Reaction 119 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} + note: |- + R119 + GRI1.2 +- equation: C2H2 + HCO <=> C2H3 + CO # Reaction 120 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 6000.0} + note: |- + R120 + Estimated +- equation: C2H2 + CH3 + M <=> aC3H5 + M # Reaction 121 + type: three-body + rate-constant: {A: 2.2e+55, b: -11.82, Ea: 3.573e+04} + note: |- + R121 + WD RRKM p < 10 atm, T > 500 K, low-p limit +- equation: H2CC + H <=> C2H2 + H # Reaction 122 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + R122 + Estimated +- equation: H2CC + O <=> CH2 + CO # Reaction 123 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + R123 + Estimated +- equation: H2CC + OH <=> CH2CO + H # Reaction 124 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + R124 + Estimated +- equation: H2CC + O2 <=> CO2 + CH2 # Reaction 125 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + R125 + Estimated +- equation: CH2CO + H (+M) <=> CH2CHO (+M) # Reaction 126 + type: falloff + low-P-rate-constant: {A: 3.8e+41, b: -7.64, Ea: 1.19e+04} + high-P-rate-constant: {A: 3.3e+14, b: -0.06, Ea: 8500.0} + Troe: {A: 0.337, T3: 1707.0, T1: 3200.0, T2: 4131.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R126 + kinf, RRKM, Ko for He +- equation: CH2CO + H <=> HCCO + H2 # Reaction 127 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8000.0} + note: |- + R127 + GRI1.2 +- equation: CH2CO + H <=> CH3 + CO # Reaction 128 + rate-constant: {A: 1.5e+09, b: 1.43, Ea: 2690.0} + note: |- + R128 + RRKM, vista +- equation: CH2CO + O <=> HCCO + OH # Reaction 129 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} + note: |- + R129 + GRI1.2 +- equation: CH2CO + O <=> CH2 + CO2 # Reaction 130 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} + note: |- + R130 + GRI1.2 +- equation: CH2CO + OH <=> HCCO + H2O # Reaction 131 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.0} + note: |- + R131 + GRI1.2 +- equation: C2H3 + H (+M) <=> C2H4 (+M) # Reaction 132 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R132 + GRI1.2 +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 133 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + R133 + GRI1.2 +- equation: C2H3 + H <=> H2CC + H2 # Reaction 134 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + R134 + Estmated (Chemically activated) +- equation: C2H3 + O <=> CH2CO + H # Reaction 135 + rate-constant: {A: 4.8e+13, b: 0.0, Ea: 0.0} + note: |- + R135 + 86TSA/HAM, alpha = 0.5 +- equation: C2H3 + O <=> CH3 + CO # Reaction 136 + rate-constant: {A: 4.8e+13, b: 0.0, Ea: 0.0} + note: |- + R136 + 86TSA/HAM, alpha = 0.5, Donaldson et al. +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 137 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} + note: |- + R137 + 86TSA/HAM +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 138 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -383.4} + note: |- + R138 + 96MEB/DIA, 1 atm, negligible p dependence +- equation: C2H3 + O2 <=> CH2CHO + O # Reaction 139 + rate-constant: {A: 3.0e+11, b: 0.29, Ea: 11.0} + note: |- + R139 + 96MEB/DIA, 1 atm, negligible p dependence +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 140 + rate-constant: {A: 4.6e+16, b: -1.39, Ea: 1010.0} + note: |- + R140 + 96MEB/DIA, 1 atm, negligible p dependence +- equation: C2H3 + HO2 <=> CH2CHO + OH # Reaction 141 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + R141 + Estimated +- equation: C2H3 + H2O2 <=> C2H4 + HO2 # Reaction 142 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -596.0} + note: |- + R142 + Tsang Hampson 1 +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 143 + rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} + note: |- + R143 + 86TSA/HAM +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 144 + rate-constant: {A: 3.92e+11, b: 0.0, Ea: 0.0} + note: |- + R144 + Tsang Hampson 1 +- equation: C2H3 + CH3 (+M) <=> C3H6 (+M) # Reaction 145 + type: falloff + low-P-rate-constant: {A: 4.27e+58, b: -11.94, Ea: 9769.8} + high-P-rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 1.01398e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R145 + TS1 600cm-1 +- equation: C2H3 + CH3 <=> aC3H5 + H # Reaction 146 + rate-constant: {A: 1.5e+24, b: -2.83, Ea: 1.8618e+04} + note: |- + R146 + TS1 1 atm, but need to be further examined +- equation: CH2CHO <=> CH3 + CO # Reaction 147 + rate-constant: {A: 7.8e+41, b: -9.147, Ea: 4.69e+04} + note: |- + R147 + RRKM 760 Torr +- equation: CH2CHO + H (+M) <=> CH3CHO (+M) # Reaction 148 + type: falloff + low-P-rate-constant: {A: 5.2e+39, b: -7.297, Ea: 4700.0} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.55, T3: 8900.0, T1: 4350.0, T2: 7244.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R148 + Estimated, RRKM +- equation: CH2CHO + H <=> CH3 + HCO # Reaction 149 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: |- + R149 + RRKM, *1.2 /3 +- equation: CH2CHO + H <=> CH2CO + H2 # Reaction 150 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} + note: |- + R150 + 82MIL/MIT +- equation: CH2CHO + O <=> CH2CO + OH # Reaction 151 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} + note: |- + R151 + 82MIL/MIT +- equation: CH2CHO + OH <=> CH2CO + H2O # Reaction 152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2000.0} + note: |- + R152 + 82MIL/MIT +- equation: CH2CHO + O2 <=> CH2CO + HO2 # Reaction 153 + rate-constant: {A: 1.4e+11, b: 0.0, Ea: 0.0} + note: |- + R153 + Baulch et al 1994 +- equation: CH2CHO + O2 <=> CH2O + CO + OH # Reaction 154 + rate-constant: {A: 1.8e+10, b: 0.0, Ea: 0.0} + note: |- + R154 + Baulch et al 1994 +- equation: C2H4 (+M) <=> H2 + H2CC (+M) # Reaction 155 + type: falloff + low-P-rate-constant: {A: 7.0e+50, b: -9.31, Ea: 9.986e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.877e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R155 + GRI1.2 +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 156 + type: falloff + low-P-rate-constant: {A: 1.2e+42, b: -7.62, Ea: 6970.0} + high-P-rate-constant: {A: 1.08e+12, b: 0.454, Ea: 1820.0} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R156 + GRI1.2 +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 157 + rate-constant: {A: 5.07e+07, b: 1.93, Ea: 1.295e+04} + note: |- + R157 + 96KNY/BEN +- equation: C2H4 + O <=> OH + C2H3 # Reaction 158 + rate-constant: {A: 1.51e+07, b: 1.91, Ea: 3740.0} + note: |- + R158 + 87MAH/MAR +- equation: C2H4 + O <=> CH3 + HCO # Reaction 159 + rate-constant: {A: 1.92e+07, b: 1.83, Ea: 220.0} + note: |- + R159 + GRI 1.2 +- equation: C2H4 + O <=> CH2 + CH2O # Reaction 160 + rate-constant: {A: 3.84e+05, b: 1.83, Ea: 220.0} + note: |- + R160 + 2% GRI-Mech, Estimated for CH2 production +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 161 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2500.0} + note: |- + R161 + GRI1.2 +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 162 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 6.08e+04} + note: |- + R162 + Tsang-Hampson1+3.2 kcal/mol +- equation: C2H4 + HO2 <=> CH3CHO + OH # Reaction 163 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.4e+04} + note: |- + R163 + Estimated (QM in progress) +- equation: C2H4 + HCO <=> C2H5 + CO # Reaction 164 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 8000.0} + note: |- + R164 + Estimated +- equation: C2H4 + CH2 <=> aC3H5 + H # Reaction 165 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6000.0} + note: |- + R165 + Estimated +- equation: C2H4 + CH2* <=> H2CC + CH4 # Reaction 166 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + R166 + Estimated +- equation: C2H4 + CH2* <=> aC3H5 + H # Reaction 167 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + R167 + Estimated +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 168 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9200.0} + note: |- + R168 + GRI1.2 +- equation: C2H4 + CH3 <=> nC3H7 # Reaction 169 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7700.0} + note: |- + R169 + KP +- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 170 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R170 + GRI1.2 +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 171 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + R171 + GRI1.2 +- equation: C2H5 + O <=> CH3 + CH2O # Reaction 172 + rate-constant: {A: 1.604e+13, b: 0.0, Ea: 0.0} + note: |- + R172 + 86TSA/HAM +- equation: C2H5 + O <=> CH3CHO + H # Reaction 173 + rate-constant: {A: 8.02e+13, b: 0.0, Ea: 0.0} + note: |- + R173 + 86TSA/HAM +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 174 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + R174 + Based on Bozzelli (avoid pressure dependence) +- equation: C2H5 + HO2 <=> C2H6 + O2 # Reaction 175 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + R175 + TS1 +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 176 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + R176 + TS1 +- equation: C2H5 + HO2 <=> CH3 + CH2O + OH # Reaction 177 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + R177 + TS1 +- equation: C2H5 + H2O2 <=> C2H6 + HO2 # Reaction 178 + rate-constant: {A: 8.7e+09, b: 0.0, Ea: 974.0} + note: |- + R178 + TS1 +- equation: C2H5 + HCO <=> C2H6 + CO # Reaction 179 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: |- + R179 + TS1 +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 180 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} + note: |- + R180 + GRI1.2 +- equation: C2H6 + O <=> C2H5 + OH # Reaction 181 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} + note: |- + R181 + GRI1.2 +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 182 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} + note: |- + R182 + GRI1.2 +- equation: C2H6 + CH2* <=> C2H5 + CH3 # Reaction 183 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -550.0} + note: |- + R183 + GRI1.2 +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 184 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} + note: |- + R184 + GRI1.2 +- equation: aC3H5 + H (+M) <=> C3H6 (+M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.8} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1096.6, T1: 1096.6, T2: 6859.5} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H2: 3.0, C2H4: 3.0} + note: |- + R185 + TS5 600cm-1 +- equation: aC3H5 + H <=> H2CC + CH4 # Reaction 186 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} + note: |- + R186 + Estimated +- equation: aC3H5 + HO2 <=> C3H6 + O2 # Reaction 187 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} + note: |- + R187 + CEC +- equation: aC3H5 + HO2 <=> OH + C2H3 + CH2O # Reaction 188 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} + note: |- + R188 + CEC +- equation: aC3H5 + HCO <=> C3H6 + CO # Reaction 189 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + R189 + TS5 +- equation: C3H6 + H (+M) <=> nC3H7 (+M) # Reaction 190 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.0} + high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 3260.7} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.8097e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: |- + R190 + TS5 600 cm-1 +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 191 + rate-constant: {A: 1.6e+22, b: -2.39, Ea: 1.118e+04} + note: |- + R191 + TS5 1 atm little p dependence above 1000 K +- equation: C3H6 + H <=> aC3H5 + H2 # Reaction 192 + rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} + note: |- + R192 + TS5 k(a) +- equation: C3H6 + O <=> CH2CO + CH3 + H # Reaction 193 + rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} + note: |- + R193 + TS5 k(a+b) tot +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 194 + rate-constant: {A: 3.5e+07, b: 1.65, Ea: -972.0} + note: |- + R194 + TS5 k(c) +- equation: C3H6 + O <=> aC3H5 + OH # Reaction 195 + rate-constant: {A: 1.8e+11, b: 0.7, Ea: 5880.0} + note: |- + R195 + TS5 k(d) +- equation: C3H6 + OH <=> aC3H5 + H2O # Reaction 196 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.0} + note: |- + R196 + TS5 +- equation: C3H6 + HO2 <=> aC3H5 + H2O2 # Reaction 197 + rate-constant: {A: 9600.0, b: 2.6, Ea: 1.391e+04} + note: |- + R197 + TS5 +- equation: C3H6 + CH3 <=> aC3H5 + CH4 # Reaction 198 + rate-constant: {A: 2.2, b: 3.5, Ea: 5675.0} + note: |- + R198 + TS5 +- equation: nC3H7 + H <=> C2H5 + CH3 # Reaction 199 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 1.2505e+04} + note: |- + R199 + TS3 1 atm +- equation: nC3H7 + H <=> C3H6 + H2 # Reaction 200 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: |- + R200 + TS3 +- equation: nC3H7 + O <=> C2H5 + CH2O # Reaction 201 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + R201 + TS3 ka+kb +- equation: nC3H7 + OH <=> C3H6 + H2O # Reaction 202 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + R202 + TS3 +- equation: nC3H7 + O2 <=> C3H6 + HO2 # Reaction 203 + rate-constant: {A: 9.0e+10, b: 0.0, Ea: 0.0} + note: |- + R203 + TS3 +- equation: nC3H7 + HO2 <=> C2H5 + OH + CH2O # Reaction 204 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + R204 + TS3 +- equation: nC3H7 + CH3 <=> CH4 + C3H6 # Reaction 205 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + R205 + TS3 +- equation: C2H3 + C2H5 <=> aC3H5 + CH3 # Reaction 206 + rate-constant: {A: 3.9e+32, b: -5.22, Ea: 1.9747e+04} + note: |- + R206 + TS1 1 atm diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/smooke.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_Smooke.yaml similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/smooke.yaml rename to Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_Smooke.yaml diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_TianfengLu.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_TianfengLu.yaml new file mode 100644 index 00000000000..260ed58e51d --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_TianfengLu.yaml @@ -0,0 +1,1211 @@ +description: |- + A 30-species skeletal mechanism based on GRI3.0 + + by Tianfeng Lu + Email: tlu@engr.uconn.edu + + Reference: + Tianfeng Lu and Chung K. Law, + "A criterion based on computational singular perturbation + for the identification of quasi steady state species: + A reduced mechanism for methane oxidation with NO chemistry," + Combustion and Flame, Vol.154 No.4 pp.761774, 2008. + +generator: ck2yaml +input-files: [chem.inp, therm.dat, tran.dat] +cantera-version: 3.0.0 +date: Thu, 13 Jun 2024 14:35:18 -0400 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H2, C2H3, C2H4, C2H5, C2H6, + HCCO, CH2CO, CH2CHO, N2] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L 7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: |- + L 1/90 + GRI-Mech Version 3.0 Thermodynamics released 7/30/99 + NASA Polynomial format for CHEMKIN-II + see README file for disclaimer + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, + 3858.657, 4.4766961] + note: RUS 78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L 8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: L 5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: L 7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: L11/88 + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH2(S) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, + 1.67755843e+04, 8.48007179] + note: L11/89 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + note: L 7/88 + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: HCO + composition: {H: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, + 4011.91815, 9.79834492] + note: L12/89 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 +- name: CH2O + composition: {H: 2, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -3193.91367, 5.47302243] + - [3.69266569, 8.64576797e-03, -3.7510112e-06, 7.87234636e-10, -6.48554201e-14, + -3242.50627, 5.81043215] + note: GUNL93 + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, + 978.6011, 13.152177] + - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, + 127.83252, 2.929575] + note: '121686' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [1.78970791, 0.0140938292, -6.36500835e-06, 1.38171085e-09, -1.1706022e-13, + -2.53748747e+04, 14.5023623] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: SVE +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, + 2.59359992e+04, -1.23028121] + note: L 1/91 + transport: + model: gas + geometry: linear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14, + 3.46128739e+04, 7.78732378] + note: L 2/92 + transport: + model: gas + geometry: nonlinear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 1.0 + note: '*' +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, + 4939.88614, 10.3053693] + note: L 1/91 + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, + 1.285752e+04, 13.4624343] + note: L12/92 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, + -1.15222055e+04, 2.66682316] + - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, + -1.14263932e+04, 15.1156107] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- name: HCCO + composition: {H: 1, C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: SRIC91 + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 + note: '*' +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: L 5/90 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH2CHO + composition: {O: 1, H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.409062, 0.010738574, 1.891492e-06, -7.158583e-09, 2.867385e-12, + 1521.4766, 9.55829] + - [5.97567, 8.130591e-03, -2.743624e-06, 4.070304e-10, -2.176017e-14, + 490.3218, -5.045251] + note: SAND86 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, CH4: 2.0, CO: 1.75, CO2: 3.6, C2H6: 3.0} + note: R1 +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R2 +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0} + note: R3 +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: R4 +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} + note: R5 +- equation: O + CH <=> H + CO # Reaction 6 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} + note: R6 +- equation: O + CH2 <=> H + HCO # Reaction 7 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} + note: R7 +- equation: O + CH2(S) <=> H2 + CO # Reaction 8 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: R8 +- equation: O + CH2(S) <=> H + HCO # Reaction 9 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: R9 +- equation: O + CH3 <=> H + CH2O # Reaction 10 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} + note: R10 +- equation: O + CH4 <=> OH + CH3 # Reaction 11 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} + note: R11 +- equation: O + CO (+M) <=> CO2 (+M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.0} + efficiencies: {H2: 2.0, O2: 6.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 3.5, + C2H6: 3.0} + note: R12 +- equation: O + HCO <=> OH + CO # Reaction 13 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R13 +- equation: O + HCO <=> H + CO2 # Reaction 14 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R14 +- equation: O + CH2O <=> OH + HCO # Reaction 15 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} + note: R15 +- equation: O + CH2OH <=> OH + CH2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: R16 +- equation: O + CH3O <=> OH + CH2O # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: R17 +- equation: O + CH3OH <=> OH + CH2OH # Reaction 18 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3100.0} + note: R18 +- equation: O + CH3OH <=> OH + CH3O # Reaction 19 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} + note: R19 +- equation: O + C2H2 <=> H + HCCO # Reaction 20 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1900.0} + note: R20 +- equation: O + C2H2 <=> CO + CH2 # Reaction 21 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1900.0} + note: R21 +- equation: O + C2H3 <=> H + CH2CO # Reaction 22 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R22 +- equation: O + C2H4 <=> CH3 + HCO # Reaction 23 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 220.0} + note: R23 +- equation: O + C2H5 <=> CH3 + CH2O # Reaction 24 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} + note: R24 +- equation: O + C2H6 <=> OH + C2H5 # Reaction 25 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} + note: R25 +- equation: O + HCCO <=> H + 2 CO # Reaction 26 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: R26 +- equation: O + CH2CO <=> OH + HCCO # Reaction 27 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} + note: R27 +- equation: O + CH2CO <=> CH2 + CO2 # Reaction 28 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} + note: R28 +- equation: O2 + CO <=> O + CO2 # Reaction 29 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} + note: R29 +- equation: O2 + CH2O <=> HO2 + HCO # Reaction 30 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} + note: R30 +- equation: H + O2 + M <=> HO2 + M # Reaction 31 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, CO: 0.75, CO2: 1.5, C2H6: 1.5, N2: 0.0} + note: R31 +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 32 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} + note: R32 +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 33 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} + note: R33 +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 34 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0} + note: R34 +- equation: H + O2 <=> O + OH # Reaction 35 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04} + note: R35 +- equation: 2 H + M <=> H2 + M # Reaction 36 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CH4: 2.0, CO2: 0.0, C2H6: 3.0} + note: R36 +- equation: 2 H + H2 <=> 2 H2 # Reaction 37 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} + note: R37 +- equation: 2 H + H2O <=> H2 + H2O # Reaction 38 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} + note: R38 +- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 39 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} + note: R39 +- equation: H + OH + M <=> H2O + M # Reaction 40 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, CH4: 2.0, C2H6: 3.0} + note: R40 +- equation: H + HO2 <=> O + H2O # Reaction 41 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} + note: R41 +- equation: H + HO2 <=> O2 + H2 # Reaction 42 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1068.0} + note: R42 +- equation: H + HO2 <=> 2 OH # Reaction 43 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 635.0} + note: R43 +- equation: H + H2O2 <=> HO2 + H2 # Reaction 44 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} + note: R44 +- equation: H + H2O2 <=> OH + H2O # Reaction 45 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} + note: R45 +- equation: H + CH <=> C + H2 # Reaction 46 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} + note: R46 +- equation: H + CH2 (+M) <=> CH3 (+M) # Reaction 47 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R47 +- equation: H + CH2(S) <=> CH + H2 # Reaction 48 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R48 +- equation: H + CH3 (+M) <=> CH4 (+M) # Reaction 49 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 536.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 3.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R49 +- equation: H + CH4 <=> CH3 + H2 # Reaction 50 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} + note: R50 +- equation: H + HCO (+M) <=> CH2O (+M) # Reaction 51 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R51 +- equation: H + HCO <=> H2 + CO # Reaction 52 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} + note: R52 +- equation: H + CH2O (+M) <=> CH2OH (+M) # Reaction 53 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600.0} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R53 +- equation: H + CH2O (+M) <=> CH3O (+M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R54 +- equation: H + CH2O <=> HCO + H2 # Reaction 55 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2742.0} + note: R55 +- equation: H + CH2OH (+M) <=> CH3OH (+M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5080.0} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 86.0} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R56 +- equation: H + CH2OH <=> H2 + CH2O # Reaction 57 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: R57 +- equation: H + CH2OH <=> OH + CH3 # Reaction 58 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.0} + note: R58 +- equation: H + CH2OH <=> CH2(S) + H2O # Reaction 59 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 610.0} + note: R59 +- equation: H + CH3O (+M) <=> CH3OH (+M) # Reaction 60 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.408e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 50.0} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R60 +- equation: H + CH3O <=> H + CH2OH # Reaction 61 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} + note: R61 +- equation: H + CH3O <=> H2 + CH2O # Reaction 62 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: R62 +- equation: H + CH3O <=> OH + CH3 # Reaction 63 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -110.0} + note: R63 +- equation: H + CH3O <=> CH2(S) + H2O # Reaction 64 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.0} + note: R64 +- equation: H + CH3OH <=> CH2OH + H2 # Reaction 65 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.0} + note: R65 +- equation: H + CH3OH <=> CH3O + H2 # Reaction 66 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.0} + note: R66 +- equation: H + C2H2 (+M) <=> C2H3 (+M) # Reaction 67 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7220.0} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2400.0} + Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R67 +- equation: H + C2H3 (+M) <=> C2H4 (+M) # Reaction 68 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R68 +- equation: H + C2H3 <=> H2 + C2H2 # Reaction 69 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R69 +- equation: H + C2H4 (+M) <=> C2H5 (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6970.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1820.0} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R70 +- equation: H + C2H4 <=> C2H3 + H2 # Reaction 71 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 1.224e+04} + note: R71 +- equation: H + C2H5 (+M) <=> C2H6 (+M) # Reaction 72 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R72 +- equation: H + C2H5 <=> H2 + C2H4 # Reaction 73 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: R73 +- equation: H + C2H6 <=> C2H5 + H2 # Reaction 74 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} + note: R74 +- equation: H + HCCO <=> CH2(S) + CO # Reaction 75 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: R75 +- equation: H + CH2CO <=> HCCO + H2 # Reaction 76 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8000.0} + note: R76 +- equation: H + CH2CO <=> CH3 + CO # Reaction 77 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3428.0} + note: R77 +- equation: H2 + CO (+M) <=> CH2O (+M) # Reaction 78 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R78 +- equation: OH + H2 <=> H + H2O # Reaction 79 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} + note: R79 +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 80 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R80 +- equation: 2 OH <=> O + H2O # Reaction 81 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} + note: R81 +- equation: OH + HO2 <=> O2 + H2O # Reaction 82 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0} + note: R82 +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 83 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0} + note: R83 +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 84 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04} + note: R84 +- equation: OH + C <=> H + CO # Reaction 85 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: R85 +- equation: OH + CH <=> H + HCO # Reaction 86 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R86 +- equation: OH + CH2 <=> H + CH2O # Reaction 87 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: R87 +- equation: OH + CH2 <=> CH + H2O # Reaction 88 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} + note: R88 +- equation: OH + CH2(S) <=> H + CH2O # Reaction 89 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R89 +- equation: OH + CH3 (+M) <=> CH3OH (+M) # Reaction 90 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.0} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1330.0} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R90 +- equation: OH + CH3 <=> CH2 + H2O # Reaction 91 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} + note: R91 +- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 92 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.0} + note: R92 +- equation: OH + CH4 <=> CH3 + H2O # Reaction 93 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} + note: R93 +- equation: OH + CO <=> H + CO2 # Reaction 94 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} + note: R94 +- equation: OH + HCO <=> H2O + CO # Reaction 95 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: R95 +- equation: OH + CH2O <=> HCO + H2O # Reaction 96 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} + note: R96 +- equation: OH + CH2OH <=> H2O + CH2O # Reaction 97 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: R97 +- equation: OH + CH3O <=> H2O + CH2O # Reaction 98 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: R98 +- equation: OH + CH3OH <=> CH2OH + H2O # Reaction 99 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -840.0} + note: R99 +- equation: OH + CH3OH <=> CH3O + H2O # Reaction 100 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.0} + note: R100 +- equation: OH + C2H2 <=> H + CH2CO # Reaction 101 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000.0} + note: R101 +- equation: OH + C2H2 <=> CH3 + CO # Reaction 102 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} + note: R102 +- equation: OH + C2H3 <=> H2O + C2H2 # Reaction 103 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: R103 +- equation: OH + C2H4 <=> C2H3 + H2O # Reaction 104 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2500.0} + note: R104 +- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 105 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} + note: R105 +- equation: OH + CH2CO <=> HCCO + H2O # Reaction 106 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.0} + note: R106 +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 107 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} + note: R107 +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 108 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} + note: R108 +- equation: HO2 + CH2 <=> OH + CH2O # Reaction 109 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: R109 +- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 110 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} + note: R110 +- equation: HO2 + CH3 <=> OH + CH3O # Reaction 111 + rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0} + note: R111 +- equation: HO2 + CO <=> OH + CO2 # Reaction 112 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} + note: R112 +- equation: HO2 + CH2O <=> HCO + H2O2 # Reaction 113 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.2e+04} + note: R113 +- equation: C + O2 <=> O + CO # Reaction 114 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} + note: R114 +- equation: C + CH3 <=> H + C2H2 # Reaction 115 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: R115 +- equation: CH + O2 <=> O + HCO # Reaction 116 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} + note: R116 +- equation: CH + H2 <=> H + CH2 # Reaction 117 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3110.0} + note: R117 +- equation: CH + H2O <=> H + CH2O # Reaction 118 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.0} + note: R118 +- equation: CH + CH2 <=> H + C2H2 # Reaction 119 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: R119 +- equation: CH + CH3 <=> H + C2H3 # Reaction 120 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R120 +- equation: CH + CH4 <=> H + C2H4 # Reaction 121 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: R121 +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 122 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R122 +- equation: CH + CO2 <=> HCO + CO # Reaction 123 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.5792e+04} + note: R123 +- equation: CH + CH2O <=> H + CH2CO # Reaction 124 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} + note: R124 +- equation: CH + HCCO <=> CO + C2H2 # Reaction 125 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: R125 +- equation: CH2 + O2 => OH + H + CO # Reaction 126 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.0} + note: R126 +- equation: CH2 + H2 <=> H + CH3 # Reaction 127 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} + note: R127 +- equation: 2 CH2 <=> H2 + C2H2 # Reaction 128 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.1944e+04} + note: R128 +- equation: CH2 + CH3 <=> H + C2H4 # Reaction 129 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: R129 +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 130 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} + note: R130 +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 131 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R131 +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 132 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R132 +- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 133 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} + note: R133 +- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 134 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} + note: R134 +- equation: CH2(S) + O2 <=> CO + H2O # Reaction 135 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: R135 +- equation: CH2(S) + H2 <=> CH3 + H # Reaction 136 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: R136 +- equation: CH2(S) + H2O (+M) <=> CH3OH (+M) # Reaction 137 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.0} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1145.0} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R137 +- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: R138 +- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 139 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} + note: R139 +- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 140 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} + note: R140 +- equation: CH2(S) + CO <=> CH2 + CO # Reaction 141 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: R141 +- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 142 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} + note: R142 +- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 143 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} + note: R143 +- equation: CH2(S) + C2H6 <=> CH3 + C2H5 # Reaction 144 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -550.0} + note: R144 +- equation: CH3 + O2 <=> O + CH3O # Reaction 145 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 3.048e+04} + note: R145 +- equation: CH3 + O2 <=> OH + CH2O # Reaction 146 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 2.0315e+04} + note: R146 +- equation: CH3 + H2O2 <=> HO2 + CH4 # Reaction 147 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180.0} + note: R147 +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 148 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2762.0} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 654.0} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R148 +- equation: 2 CH3 <=> H + C2H5 # Reaction 149 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.06e+04} + note: R149 +- equation: CH3 + HCO <=> CH4 + CO # Reaction 150 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} + note: R150 +- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 151 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} + note: R151 +- equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 152 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.0} + note: R152 +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 153 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.0} + note: R153 +- equation: CH3 + C2H4 <=> C2H3 + CH4 # Reaction 154 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9200.0} + note: R154 +- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 155 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} + note: R155 +- equation: HCO + H2O <=> H + CO + H2O # Reaction 156 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 1.7e+04} + note: R156 +- equation: HCO + M <=> H + CO + M # Reaction 157 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R157 +- equation: HCO + O2 <=> HO2 + CO # Reaction 158 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 400.0} + note: R158 +- equation: CH2OH + O2 <=> HO2 + CH2O # Reaction 159 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 900.0} + note: R159 +- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 160 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} + note: R160 +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 161 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.0} + note: R161 +- equation: C2H4 (+M) <=> H2 + C2H2 (+M) # Reaction 162 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 9.78e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.677e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R162 +- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 163 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} + note: R163 +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 164 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 854.0} + note: R164 +- equation: 2 HCCO <=> 2 CO + C2H2 # Reaction 165 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: R165 +- equation: O + CH3 => H + H2 + CO # Reaction 166 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} + note: R166 +- equation: O + C2H4 <=> H + CH2CHO # Reaction 167 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 220.0} + note: R167 +- equation: OH + HO2 <=> O2 + H2O # Reaction 168 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04} + note: R168 +- equation: OH + CH3 => H2 + CH2O # Reaction 169 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1755.0} + note: R169 +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 170 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.0} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.0} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R170 +- equation: CH2 + O2 => 2 H + CO2 # Reaction 171 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.0} + note: R171 +- equation: CH2 + O2 <=> O + CH2O # Reaction 172 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.0} + note: R172 +- equation: CH2 + CH2 => 2 H + C2H2 # Reaction 173 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.0989e+04} + note: R173 +- equation: CH2(S) + H2O => H2 + CH2O # Reaction 174 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -935.0} + note: R174 +- equation: C2H3 + O2 <=> O + CH2CHO # Reaction 175 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.0} + note: R175 +- equation: C2H3 + O2 <=> HO2 + C2H2 # Reaction 176 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -384.0} + note: R176 +- equation: H + CH2CO (+M) <=> CH2CHO (+M) # Reaction 177 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3854.0} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1755.0} + Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} + note: R177 +- equation: O + CH2CHO => H + CH2 + CO2 # Reaction 178 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} + note: R178 +- equation: O2 + CH2CHO => OH + CO + CH2O # Reaction 179 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} + note: R179 +- equation: O2 + CH2CHO => OH + 2 HCO # Reaction 180 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} + note: R180 +- equation: H + CH2CHO <=> CH3 + HCO # Reaction 181 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} + note: R181 +- equation: H + CH2CHO <=> CH2CO + H2 # Reaction 182 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: R182 +- equation: OH + CH2CHO <=> H2O + CH2CO # Reaction 183 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: R183 +- equation: OH + CH2CHO <=> HCO + CH2OH # Reaction 184 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: R184 diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/grimech30.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_grimech30.yaml similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/grimech30.yaml rename to Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Methane_grimech30.yaml diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_USC.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_USC.yaml new file mode 100644 index 00000000000..2d210086570 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_USC.yaml @@ -0,0 +1,2927 @@ +description: |- + Reference: + + Z. Qin, V. V. Lissianski, H. Yang, W. C. Gardiner, Jr., S. G. Davis + and H. Wang, Combustion Chemistry Of Propane: A Case Study of Detailed + Reaction Mechanism Optimization, Proceedings of the Combustion Institute, + Volume 28, 2000. p. 16631669. + +generator: ck2yaml +input-files: [Mech.txt, thermo.txt, trandat.txt] +cantera-version: 3.0.0 +date: Tue, 21 May 2024 12:53:55 -0400 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, N, Ar] + species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2*, CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, AR, N2, CH2CHO, C3H2, C3H3, pC3H4, aC3H4, + cC3H4, C4H2, H2C4O, n-C4H3, i-C4H3, C4H4, n-C4H5, i-C4H5, C4H6, C4H612, + C4H81, C4H7, C6H2, C6H3, l-C6H4, c-C6H4, A1, A1-, C6H5O, C6H5OH, C5H6, + C5H5, C5H5O, C5H4OH, C5H4O, C3H8, nC3H7, iC3H7, C3H6, aC3H5, CH3CCH2, + CH3CHO, C2H3CHO] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: L 7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: L 1/90 + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, + 3615.08056, -0.103925458] + - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, + 3858.657, 4.4766961] + note: RUS 78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L 8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: L 5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: L 7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: L11/88 + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH2* + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, + 1.67755843e+04, 8.48007179] + note: L11/89 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + 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[300.0, 1000.0, 3000.0] + data: + - [0.16305321, 0.039830137, -3.4000128e-05, 1.5147233e-08, -2.4665825e-12, + 4.1429766e+04, 23.536163] + - [9.8501978, 0.010779008, -1.3672125e-06, -7.7200535e-10, 1.8366314e-13, + 3.8840301e+04, -26.001846] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 + note: JAM +- name: i-C4H5 + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.0199329, 0.038005672, -2.755945e-05, 7.7835551e-09, 4.0209383e-13, + 3.7496223e+04, 24.394241] + - [10.229092, 9.4850138e-03, -9.0406445e-08, -1.25961e-09, 2.4781468e-13, + 3.4642812e+04, -28.564529] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 + note: JAM +- name: C4H6 + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.11284465, 0.034369022, -1.1107392e-05, -9.210666e-09, 6.2065179e-12, + 1.180227e+04, 23.089996] + - [8.8673134, 0.01491867, -3.1548716e-06, -4.184133e-10, 1.5761258e-13, + 9133.8516, -23.328171] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: C4H612 + composition: {C: 4, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.023467, 0.03495919, -2.200905e-05, 6.942272e-09, -7.879187e-13, + 1.811799e+04, 19.75066] + - [17.81557, -4.257502e-03, 1.051185e-05, -4.473844e-09, 5.848138e-13, + 1.267342e+04, -69.82662] + note: A 8/83 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: C4H81 + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.181138, 0.03085338, 5.0865247e-06, -2.4654888e-08, 1.1110193e-11, + -1790.4004, 21.062469] + - [2.0535841, 0.034350507, -1.5883197e-05, 3.3089662e-09, -2.5361045e-13, + -2139.7231, 15.543201] + note: T 6/83 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.176 + rotational-relaxation: 1.0 +- name: C4H7 + composition: {C: 4, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.28698254, 0.036964495, -8.6277441e-06, -1.5051821e-08, 8.9891263e-12, + 2.0551301e+04, 24.484467] + - [11.963392, 0.011425305, 7.8948909e-07, -1.9858872e-09, 3.6873645e-13, + 1.6962977e+04, -37.542908] + note: AM1/94 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.176 + rotational-relaxation: 1.0 +- name: C6H2 + composition: {C: 6, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-1.5932624, 0.080530145, -1.4800649e-04, 1.3300031e-07, -4.5332313e-11, + 8.3273227e+04, 27.980873] + - [13.226281, 7.3904302e-03, -2.2715381e-06, 2.5875217e-10, -5.5356741e-15, + 8.0565258e+04, -41.201176] + note: P 1/93 + transport: + model: gas + geometry: linear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: C6H3 + composition: {C: 6, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.1790619, 0.05554736, -7.3076168e-05, 5.2076736e-08, -1.5046964e-11, + 8.5647312e+04, 19.179199] + - [5.8188343, 0.027933408, -1.7825427e-05, 5.3702536e-09, -6.1707627e-13, + 8.518825e+04, -0.92147827] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: l-C6H4 + composition: {C: 6, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.29590225, 0.058053318, -6.7766756e-05, 4.3376762e-08, -1.1418864e-11, + 6.0001371e+04, 22.31897] + - [12.715182, 0.013839662, -4.376544e-06, 3.1541636e-10, 4.6619026e-14, + 5.7031148e+04, -39.4646] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 412.3 + diameter: 5.349 + rotational-relaxation: 1.0 + note: (JAM) +- name: c-C6H4 + composition: {C: 6, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-3.0991268, 0.054030564, -4.0839004e-05, 1.0738837e-08, 9.807849e-13, + 5.2205711e+04, 37.415207] + - [13.849209, 7.880792e-03, 1.8243836e-06, -2.1169166e-09, 3.7459977e-13, + 4.744634e+04, -50.404953] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: A1 + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-4.899868, 0.059806932, -3.6710087e-05, 3.2740399e-09, 3.7600886e-12, + 9182.457, 44.095642] + - [17.246994, 3.8420164e-03, 8.2776232e-06, -4.896112e-09, 7.6064545e-13, + 2664.6055, -71.945175] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: A1- + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-4.9076147, 0.059790771, -4.5639827e-05, 1.4964993e-08, -9.1767826e-13, + 3.873341e+04, 46.56778] + - [14.493439, 7.5712688e-03, 3.7894542e-06, -3.07695e-09, 5.134782e-13, + 3.3189977e+04, -54.28894] + note: H6W/94 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C6H5O + composition: {C: 6, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.8219433, 0.04812251, -4.6792302e-06, -3.4018594e-08, 1.8649637e-11, + 4242.918, 33.526199] + - [13.833984, 0.017618403, -6.0696257e-06, 9.1988173e-10, -5.0449181e-14, + -692.12549, -50.39299] + note: L12/84 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C6H5OH + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.6956539, 0.052271299, -7.202405e-06, -3.5859603e-08, 2.0449073e-11, + -1.3284121e+04, 32.54216] + - [14.912073, 0.018378135, -6.1983128e-06, 9.1983221e-10, -4.9209565e-14, + -1.8375199e+04, -55.924103] + note: L 4/84 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C5H6 + composition: {C: 5, H: 6} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 5000.0] + data: + - [-2.8978958, 0.043484777, -3.3511005e-06, -3.1103756e-08, 1.6912444e-11, + 1.5084742e+04, 36.89476] + - [10.62432, 0.017735448, -6.2330446e-06, 9.7308317e-10, -5.550013e-14, + 1.0772188e+04, -35.773422] + note: C-P10/85 + transport: + model: gas + geometry: linear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: C5H5 + composition: {C: 5, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-0.95903718, 0.031396859, 2.6723794e-05, -6.8941872e-08, 3.3301856e-11, + 3.072912e+04, 29.072816] + - [10.844066, 0.015392837, -5.5630421e-06, 9.0189371e-10, -5.4156531e-14, + 2.6900566e+04, -35.254948] + note: L 7/89 + transport: + model: gas + geometry: linear + well-depth: 357.0 + diameter: 5.18 + rotational-relaxation: 1.0 +- name: C5H5O + composition: {C: 5, O: 1, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.23042835, 0.032322691, 2.8900443e-05, -7.0679977e-08, 3.3406891e-11, + 8075.3082, 25.330974] + - [12.606422, 0.01674726, -6.1098574e-06, 9.9676557e-10, -6.0113201e-14, + 3931.3455, -42.604277] + note: L 7/89 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C5H4OH + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1.2822236, 0.04904116, -1.3688997e-05, -2.9133858e-08, 1.9006964e-11, + 8008.7098, 30.798358] + - [13.367912, 0.015205785, -5.4592258e-06, 8.8134866e-10, -5.2774454e-14, + 3841.1506, -45.920839] + note: L 8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C5H4O + composition: {C: 5, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-2.3915355, 0.04736368, -3.0728171e-05, 7.8031552e-09, -2.5145729e-13, + 4374.0152, 34.594337] + - [4.7927242, 0.02922168, -1.5997486e-05, 4.2069049e-09, -4.2815179e-13, + 2284.9286, -3.0131893] + note: P 1/93 + transport: + model: gas + geometry: nonlinear + well-depth: 464.8 + diameter: 5.29 + polarizability: 10.32 + note: benze +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [0.92851093, 0.026460566, 6.0332446e-06, -2.1914953e-08, 9.4961544e-12, + -1.4057907e+04, 19.225538] + - [7.5244152, 0.018898282, -6.2921041e-06, 9.2161457e-10, -4.8684478e-14, + -1.6564394e+04, -17.838375] + note: P11/94 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: nC3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.0491173, 0.026008973, 2.3542516e-06, -1.9595132e-08, 9.3720207e-12, + 1.0312346e+04, 21.136034] + - [7.7097479, 0.016031485, -5.2720238e-06, 7.5888352e-10, -3.8862719e-14, + 7976.2236, -15.515297] + note: P11/94 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: iC3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.4449199, 0.020999112, 7.7036222e-06, -1.8476253e-08, 7.1282962e-12, + 9422.3724, 20.116317] + - [6.5192741, 0.017220104, -5.7364217e-06, 8.4130732e-10, -4.4565913e-14, + 7322.7193, -9.0830215] + note: P11/94 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: C3H6 + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.493307, 0.02092518, 4.486794e-06, -1.668912e-08, 7.158146e-12, + 1074.826, 16.14534] + - [6.732257, 0.01490834, -4.949899e-06, 7.212022e-10, -3.766204e-14, + -923.5703, -13.31335] + note: '120186' + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: aC3H5 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.3631835, 0.019813821, 1.249706e-05, -3.3355555e-08, 1.5846571e-11, + 1.9245629e+04, 17.173214] + - [6.5007877, 0.014324731, -5.6781632e-06, 1.1080801e-09, -9.0363887e-14, + 1.7482449e+04, -11.24305] + note: PD5/98 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: CH3CCH2 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.7329209, 0.02239462, -5.1490611e-06, -6.7596466e-09, 3.8253211e-12, + 2.9040498e+04, 16.568878] + - [5.4255528, 0.015511072, -5.667835e-06, 7.9224388e-10, -1.6878034e-14, + 2.7843027e+04, -3.3527184] + note: PD5/98 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: C2H3CHO + composition: {C: 3, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [298.15, 1000.0, 3000.0] + data: + - [1.1529584, 0.028040214, -1.5072153e-05, 1.5905842e-09, 8.4930371e-13, + -1.0417694e+04, 21.453279] + - [4.835318, 0.019772601, -1.0426628e-05, 2.6525803e-09, -2.6278207e-13, + -1.1557837e+04, 1.8853144] + note: T 6/92 + transport: + model: gas + geometry: nonlinear + well-depth: 357.0 + diameter: 5.176 + rotational-relaxation: 1.0 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, CH4: 2.0, CO: 1.75, CO2: 3.6, C2H6: 3.0, + AR: 0.83, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0} +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} +- equation: O + CH <=> H + CO # Reaction 6 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2 <=> H + HCO # Reaction 7 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2* <=> H2 + CO # Reaction 8 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2* <=> H + HCO # Reaction 9 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3 <=> H + CH2O # Reaction 10 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: O + CH4 <=> OH + CH3 # Reaction 11 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} +- equation: O + CO (+M) <=> CO2 (+M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.0} + efficiencies: {H2: 2.0, O2: 6.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 3.5, + C2H6: 3.0, AR: 0.5, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: O + HCO <=> OH + CO # Reaction 13 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + HCO <=> H + CO2 # Reaction 14 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2O <=> OH + HCO # Reaction 15 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} +- equation: O + CH2OH <=> OH + CH2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3O <=> OH + CH2O # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3OH <=> OH + CH2OH # Reaction 18 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3100.0} +- equation: O + CH3OH <=> OH + CH3O # Reaction 19 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: O + C2H <=> CH + CO # Reaction 20 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H2 <=> H + HCCO # Reaction 21 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1900.0} +- equation: O + C2H2 <=> OH + C2H # Reaction 22 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 2.895e+04} +- equation: O + C2H2 <=> CO + CH2 # Reaction 23 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1900.0} +- equation: O + C2H3 <=> H + CH2CO # Reaction 24 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> CH3 + HCO # Reaction 25 + rate-constant: {A: 2.5e+07, b: 1.83, Ea: 220.0} + note: k_opt=2*ko +- equation: O + C2H5 <=> CH3 + CH2O # Reaction 26 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H6 <=> OH + C2H5 # Reaction 27 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} +- equation: O + HCCO <=> H + 2 CO # Reaction 28 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: O + CH2CO <=> OH + HCCO # Reaction 29 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} +- equation: O + CH2CO <=> CH2 + CO2 # Reaction 30 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} +- equation: O2 + CO <=> O + CO2 # Reaction 31 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} +- equation: O2 + CH2O <=> HO2 + HCO # Reaction 32 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: H + O2 + M <=> HO2 + M # Reaction 33 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, CO: 0.75, CO2: 1.5, C2H6: 1.5, N2: 0.0, + AR: 0.0, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 34 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 35 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 36 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + AR <=> HO2 + AR # Reaction 37 + rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} +- equation: H + O2 <=> O + OH # Reaction 38 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04} +- equation: 2 H + M <=> H2 + M # Reaction 39 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CH4: 2.0, CO2: 0.0, C2H6: 3.0, AR: 0.63, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: 2 H + H2 <=> 2 H2 # Reaction 40 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} +- equation: 2 H + H2O <=> H2 + H2O # Reaction 41 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} +- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 42 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} +- equation: H + OH + M <=> H2O + M # Reaction 43 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, CH4: 2.0, C2H6: 3.0, AR: 0.38, C2H4: 3.0, + pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + HO2 <=> O + H2O # Reaction 44 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} +- equation: H + HO2 <=> O2 + H2 # Reaction 45 + rate-constant: {A: 7.75e+13, b: 0.0, Ea: 1068.0} + note: k_opt=1.73*ko +- equation: H + HO2 <=> 2 OH # Reaction 46 + rate-constant: {A: 4.2e+13, b: 0.0, Ea: 635.0} + note: k_opt=0.5*ko +- equation: H + H2O2 <=> HO2 + H2 # Reaction 47 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} +- equation: H + H2O2 <=> OH + H2O # Reaction 48 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} +- equation: H + CH <=> C + H2 # Reaction 49 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2 (+M) <=> CH3 (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH2* <=> CH + H2 # Reaction 51 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3 (+M) <=> CH4 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 536.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 3.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH4 <=> CH3 + H2 # Reaction 53 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} +- equation: H + HCO (+M) <=> CH2O (+M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + HCO <=> H2 + CO # Reaction 55 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2O (+M) <=> CH2OH (+M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600.0} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH2O (+M) <=> CH3O (+M) # Reaction 57 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH2O <=> HCO + H2 # Reaction 58 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2742.0} +- equation: H + CH2OH (+M) <=> CH3OH (+M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5080.0} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 86.0} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH2OH <=> H2 + CH2O # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2OH <=> OH + CH3 # Reaction 61 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.0} +- equation: H + CH2OH <=> CH2* + H2O # Reaction 62 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 610.0} +- equation: H + CH3O (+M) <=> CH3OH (+M) # Reaction 63 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.408e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 50.0} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + CH3O <=> H + CH2OH # Reaction 64 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: H + CH3O <=> H2 + CH2O # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3O <=> OH + CH3 # Reaction 66 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -110.0} +- equation: H + CH3O <=> CH2* + H2O # Reaction 67 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.0} +- equation: H + CH3OH <=> CH2OH + H2 # Reaction 68 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.0} +- equation: H + CH3OH <=> CH3O + H2 # Reaction 69 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.0} +- equation: H + C2H (+M) <=> C2H2 (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + C2H2 (+M) <=> C2H3 (+M) # Reaction 71 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7220.0} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2400.0} + Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + C2H3 (+M) <=> C2H4 (+M) # Reaction 72 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + C2H3 <=> H2 + C2H2 # Reaction 73 + rate-constant: {A: 3.03e+13, b: 0.0, Ea: 0.0} + note: k_opt=1.01*ko +- equation: H + C2H4 (+M) <=> C2H5 (+M) # Reaction 74 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6970.0} + high-P-rate-constant: {A: 7.83e+11, b: 0.454, Ea: 1820.0} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: k_opt=1.45*ko +- equation: H + C2H4 <=> C2H3 + H2 # Reaction 75 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 1.224e+04} +- equation: H + C2H5 (+M) <=> C2H6 (+M) # Reaction 76 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: H + C2H5 <=> H2 + C2H4 # Reaction 77 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: H + C2H6 <=> C2H5 + H2 # Reaction 78 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} +- equation: H + HCCO <=> CH2* + CO # Reaction 79 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2CO <=> HCCO + H2 # Reaction 80 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8000.0} +- equation: H + CH2CO <=> CH3 + CO # Reaction 81 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3428.0} +- equation: H + HCCOH <=> H + CH2CO # Reaction 82 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H2 + CO (+M) <=> CH2O (+M) # Reaction 83 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: OH + H2 <=> H + H2O # Reaction 84 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 85 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: 2 OH <=> O + H2O # Reaction 86 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 87 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 88 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 89 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04} +- equation: OH + C <=> H + CO # Reaction 90 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH <=> H + HCO # Reaction 91 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> H + CH2O # Reaction 92 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> CH + H2O # Reaction 93 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} +- equation: OH + CH2* <=> H + CH2O # Reaction 94 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH3 (+M) <=> CH3OH (+M) # Reaction 95 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.0} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1330.0} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: OH + CH3 <=> CH2 + H2O # Reaction 96 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} +- equation: OH + CH3 <=> CH2* + H2O # Reaction 97 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.0} +- equation: OH + CH4 <=> CH3 + H2O # Reaction 98 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} +- equation: OH + CO <=> H + CO2 # Reaction 99 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} +- equation: OH + HCO <=> H2O + CO # Reaction 100 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2O <=> HCO + H2O # Reaction 101 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} +- equation: OH + CH2OH <=> H2O + CH2O # Reaction 102 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3O <=> H2O + CH2O # Reaction 103 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3OH <=> CH2OH + H2O # Reaction 104 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -840.0} +- equation: OH + CH3OH <=> CH3O + H2O # Reaction 105 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.0} +- equation: OH + C2H <=> H + HCCO # Reaction 106 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + C2H2 <=> H + CH2CO # Reaction 107 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000.0} +- equation: OH + C2H2 <=> H + HCCOH # Reaction 108 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 1.35e+04} +- equation: OH + C2H2 <=> C2H + H2O # Reaction 109 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 1.4e+04} +- equation: OH + C2H2 <=> CH3 + CO # Reaction 110 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} +- equation: OH + C2H3 <=> H2O + C2H2 # Reaction 111 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + C2H4 <=> C2H3 + H2O # Reaction 112 + rate-constant: {A: 1.8e+06, b: 2.0, Ea: 2500.0} + note: k_opt=0.5*ko +- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 113 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} +- equation: OH + CH2CO <=> HCCO + H2O # Reaction 114 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 115 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 116 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} +- equation: HO2 + CH2 <=> OH + CH2O # Reaction 117 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 118 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> OH + CH3O # Reaction 119 + rate-constant: {A: 2.87e+13, b: 0.0, Ea: 0.0} + note: k_opt=0.76*ko +- equation: HO2 + CO <=> OH + CO2 # Reaction 120 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} +- equation: HO2 + CH2O <=> HCO + H2O2 # Reaction 121 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.2e+04} +- equation: C + O2 <=> O + CO # Reaction 122 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: C + CH2 <=> H + C2H # Reaction 123 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + CH3 <=> H + C2H2 # Reaction 124 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + O2 <=> O + HCO # Reaction 125 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> H + CH2 # Reaction 126 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3110.0} +- equation: CH + H2O <=> H + CH2O # Reaction 127 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.0} +- equation: CH + CH2 <=> H + C2H2 # Reaction 128 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH3 <=> H + C2H3 # Reaction 129 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH4 <=> H + C2H4 # Reaction 130 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 131 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: CH + CO2 <=> HCO + CO # Reaction 132 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.5792e+04} +- equation: CH + CH2O <=> H + CH2CO # Reaction 133 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} +- equation: CH + HCCO <=> CO + C2H2 # Reaction 134 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + O2 => OH + H + CO # Reaction 135 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + H2 <=> H + CH3 # Reaction 136 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} +- equation: 2 CH2 <=> H2 + C2H2 # Reaction 137 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.1944e+04} +- equation: CH2 + CH3 <=> H + C2H4 # Reaction 138 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 139 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 140 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 141 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + N2 <=> CH2 + N2 # Reaction 142 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} +- equation: CH2* + AR <=> CH2 + AR # Reaction 143 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} +- equation: CH2* + O2 <=> H + OH + CO # Reaction 144 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + O2 <=> CO + H2O # Reaction 145 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + H2 <=> CH3 + H # Reaction 146 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + H2O (+M) <=> CH3OH (+M) # Reaction 147 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.0} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1145.0} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: CH2* + H2O <=> CH2 + H2O # Reaction 148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + CH3 <=> H + C2H4 # Reaction 149 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} +- equation: CH2* + CH4 <=> 2 CH3 # Reaction 150 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} +- equation: CH2* + CO <=> CH2 + CO # Reaction 151 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2* + CO2 <=> CH2 + CO2 # Reaction 152 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2* + CO2 <=> CO + CH2O # Reaction 153 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2* + C2H6 <=> CH3 + C2H5 # Reaction 154 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -550.0} +- equation: CH3 + O2 <=> O + CH3O # Reaction 155 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 3.048e+04} +- equation: CH3 + O2 <=> OH + CH2O # Reaction 156 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 2.0315e+04} +- equation: CH3 + H2O2 <=> HO2 + CH4 # Reaction 157 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180.0} +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 158 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2762.0} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 654.0} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: 2 CH3 <=> H + C2H5 # Reaction 159 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.06e+04} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 160 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 161 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} +- equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 162 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 163 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + C2H4 <=> C2H3 + CH4 # Reaction 164 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9200.0} +- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 165 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} +- equation: HCO + H2O <=> H + CO + H2O # Reaction 166 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 1.7e+04} +- equation: HCO + M <=> H + CO + M # Reaction 167 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: HCO + O2 <=> HO2 + CO # Reaction 168 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 400.0} +- equation: CH2OH + O2 <=> HO2 + CH2O # Reaction 169 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 900.0} +- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 170 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 171 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.0} +- equation: C2H + H2 <=> H + C2H2 # Reaction 172 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1993.0} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.0} +- equation: C2H4 (+M) <=> H2 + C2H2 (+M) # Reaction 174 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 9.78e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.677e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 175 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 176 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 854.0} +- equation: 2 HCCO <=> 2 CO + C2H2 # Reaction 177 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3 => H + H2 + CO # Reaction 178 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> H + CH2CHO # Reaction 179 + rate-constant: {A: 3.35e+06, b: 1.83, Ea: 220.0} + note: k_opt=0.5*ko +- equation: O + C2H5 <=> H + CH3CHO # Reaction 180 + rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 181 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04} +- equation: OH + CH3 => H2 + CH2O # Reaction 182 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1755.0} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 183 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.0} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.0} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: CH2 + O2 => 2 H + CO2 # Reaction 184 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + O2 <=> O + CH2O # Reaction 185 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + CH2 => 2 H + C2H2 # Reaction 186 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.0989e+04} +- equation: CH2* + H2O => H2 + CH2O # Reaction 187 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -935.0} +- equation: C2H3 + O2 <=> O + CH2CHO # Reaction 188 + rate-constant: {A: 1.212e+11, b: 0.29, Ea: 11.0} + note: k_opt=0.4*ko +- equation: C2H3 + O2 <=> HO2 + C2H2 # Reaction 189 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -384.0} +- equation: O + CH3CHO <=> OH + CH2CHO # Reaction 190 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O + CH3CHO => OH + CH3 + CO # Reaction 191 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O2 + CH3CHO => HO2 + CH3 + CO # Reaction 192 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} +- equation: H + CH3CHO <=> CH2CHO + H2 # Reaction 193 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: H + CH3CHO => CH3 + H2 + CO # Reaction 194 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: OH + CH3CHO => CH3 + H2O + CO # Reaction 195 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1113.0} +- equation: HO2 + CH3CHO => CH3 + H2O2 + CO # Reaction 196 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1923e+04} +- equation: CH3 + CH3CHO => CH3 + CH4 + CO # Reaction 197 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.0} +- equation: H + CH2CO (+M) <=> CH2CHO (+M) # Reaction 198 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3854.0} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1755.0} + Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: O + CH2CHO => H + CH2 + CO2 # Reaction 199 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + CO + CH2O # Reaction 200 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + 2 HCO # Reaction 201 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH3 + HCO # Reaction 202 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH2CO + H2 # Reaction 203 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> H2O + CH2CO # Reaction 204 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> HCO + CH2OH # Reaction 205 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + C2H <=> C3H3 + H # Reaction 206 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |2- + File 2a: A set of Qin (commented) & Scott's C3 (C=3) reactions. + =====================! + ! + C3 chemistry ! + ! + =====================! + ***** C2H3O chemistry and additional reactions for C<3 removed. ****** + Tsang-Hampson +- equation: C2H2 + CH <=> C3H2 + H # Reaction 207 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Warnatz 83 +- equation: C2H2 + CH2 <=> C3H3 + H # Reaction 208 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 6620.0} + note: Bohland 86 +- equation: C2H2 + CH2* <=> C3H3 + H # Reaction 209 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C2H2 + HCCO <=> C3H3 + CO # Reaction 210 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3000.0} + note: Miller-Bowman +- equation: C3H2 + O <=> C2H2 + CO # Reaction 211 + rate-constant: {A: 6.8e+13, b: 0.0, Ea: 0.0} + note: |- + ***** Four C1 and C2 reactions removed. ***** + Reactions of C3Hx species + Warnatz 82 +- equation: C3H2 + OH <=> HCO + C2H2 # Reaction 212 + rate-constant: {A: 6.8e+13, b: 0.0, Ea: 0.0} + note: |- + C3H2 + OH <=> H + CO + C2H2 6.80E+13 0.0 0.0 ! Warnatz 82 + War82 Prod/Miller +- equation: C3H2 + O2 <=> HCCO + H + CO # Reaction 213 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1000.0} + note: |- + C3H2 + O2 <=> HCCO + H + CO 2.00E+13 0.0 0.0 ! Miller-Melius + Miller +- equation: C3H2 + H <=> C3H3 # Reaction 214 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H3 + H <=> pC3H4 # Reaction 215 + rate-constant: {A: 8.55e+12, b: 0.0, Ea: 0.0} + note: |- + Propargyl Reactions + Est. ! k_opt=0.57*ko +- equation: C3H3 + H <=> aC3H4 # Reaction 216 + rate-constant: {A: 8.25e+11, b: 0.0, Ea: 0.0} + note: |- + pC3H4+AR<=>C3H3+H+AR 4.7e+18 0.00 80000. ! Qin_hidaka89 + Est. ! k_opt=0.33*ko +- equation: C3H3 + H <=> C3H2 + H2 # Reaction 217 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1000.0} + note: |- + aC3H4+AR<=>C3H3+H+AR 2.00e+18 0.00 80000. ! Qin_hidaka89 + Products reassigned to avoid C3H3 and C3H2 build-up + Miller +- equation: C3H3 + O <=> CH2O + C2H # Reaction 218 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Miller-Bowman +- equation: C3H3 + OH <=> C3H2 + H2O # Reaction 219 + rate-constant: {A: 1.42e+13, b: 0.0, Ea: 0.0} + note: Miller-Bowman ! k_opt=0.71*ko +- equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 220 + rate-constant: {A: 4.17e+10, b: 0.0, Ea: 2868.0} + note: Gutman ! k_opt=1.39*ko +- equation: C3H3 + HO2 <=> OH + CO + C2H3 # Reaction 221 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} + note: |- + C3H3+O2<=>CH2CO+HCO 1.1e+12 0.00 9219. ! Qin_est + Estimated +- equation: C3H3 + HO2 <=> aC3H4 + O2 # Reaction 222 + rate-constant: {A: 9.0e+11, b: 0.0, Ea: 0.0} + note: EST-NEW ! k_opt=3*ko +- equation: C3H3 + HO2 <=> pC3H4 + O2 # Reaction 223 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: 0.0} + note: EST-NEw ! k_opt=0.44*ko +- equation: C3H3 + HCO <=> aC3H4 + CO # Reaction 224 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H3 + HCO <=> pC3H4 + CO # Reaction 225 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: aC3H4 + H <=> C3H3 + H2 # Reaction 226 + rate-constant: {A: 1.3e+06, b: 2.0, Ea: 5500.0} + note: <=> pC3H4 + H +- equation: aC3H4 + H <=> CH3CCH2 # Reaction 227 + rate-constant: {A: 9.46e+42, b: -9.43, Ea: 1.119e+04} + note: |- + aC3H4+H<=>C3H3+H2 1.00e+12 0.00 1500. ! Qin_hidaka89 + WD 1 atm +- equation: aC3H4 + H <=> aC3H5 # Reaction 228 + rate-constant: {A: 1.52e+59, b: -13.54, Ea: 2.6949e+04} + note: |- + aC3H4 + H <=> CH3CCH2 8.47E+43 -9.59 12462.0 ! WD 2 atm + aC3H4 + H <=> CH3CCH2 6.98E+44 -9.70 14032.0 ! WD 5 atm + WD 1 atm +- equation: aC3H4 + O <=> C2H4 + CO # Reaction 229 + rate-constant: {A: 2.0e+07, b: 1.8, Ea: 1000.0} + note: |- + aC3H4 + H <=> aC3H5 3.78E+57 -12.98 26785.0 ! WD 2 atm + aC3H4 + H <=> aC3H5 7.34E+54 -12.09 26187.0 ! WD 5 atm + aC3H5<=>aC3H4+H 1.40e+13 0.00 59992. ! Qin_tsang91 + Est. See notes +- equation: aC3H4 + OH <=> C3H3 + H2O # Reaction 230 + rate-constant: {A: 5.3e+06, b: 2.0, Ea: 2000.0} + note: |- + aC3H4+O<=>CO+C2H4 7.8e+12 0.00 1600. ! Qin_Westbrook84 + aC3H4+O<=>HCO+C2H3 1.10e-02 4.613 -4243. ! Qin_dagaut92 + aC3H4+O2<=>C3H3+HO2 4.00e+13 0.00 61500. ! Qin_dagaut92 + Refit to Liu(note +- equation: aC3H4 + CH3 <=> C3H3 + CH4 # Reaction 231 + rate-constant: {A: 1.3e+12, b: 0.0, Ea: 7700.0} + note: |- + aC3H4+OH<=>CH2CO+CH3 3.12e+12 0.00 -397. ! Qin_dagaut94 + aC3H4+OH<=>C3H3+H2O 2.00e+07 2.00 1000. ! Qin_dagaut94 + Wu & Kern +- equation: aC3H4 + C2H <=> C2H2 + C3H3 # Reaction 232 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + aC3H4+CH3<=>C3H3+CH4 2.00e+12 0.00 7700. ! Qin_hidaka89 + Estimated/ +- equation: pC3H4 <=> cC3H4 # Reaction 233 + rate-constant: {A: 1.2e+44, b: -9.92, Ea: 6.925e+04} + note: |- + pC3H4 <=> cC3H4 1.73E+12 0.31 60015.0 ! WD kinf + pC3H4 <=> cC3H4 2.84E+45 -10.45 69284.0 ! WD 0.4 atm + WD 1 atm +- equation: pC3H4 <=> aC3H4 # Reaction 234 + rate-constant: {A: 1.03e+61, b: -13.93, Ea: 9.1117e+04} + note: |- + pC3H4 <=> cC3H4 5.47E+42 -9.43 69089.0 ! WD 2 atm + pC3H4 <=> cC3H4 3.92E+40 -8.69 68706.0 ! WD 5 atm + pC3H4 <=> aC3H4 5.81E+62 -14.63 91211.0 ! WD 0.4 atm + WD 1 atm ! k_opt=2*ko +- equation: cC3H4 <=> aC3H4 # Reaction 235 + rate-constant: {A: 4.89e+41, b: -9.17, Ea: 4.9594e+04} + note: |- + pC3H4 <=> aC3H4 7.64E+59 -13.59 91817.0 ! WD 2 atm + pC3H4 <=> aC3H4 3.12E+58 -13.07 92680.0 ! WD 5 atm + pC3H4<=>aC3H4 2.10e+12 0.00 60000. ! Qin_hidaka89 + cC3H4 <=> aC3H4 1.98E+12 0.56 42240.0 ! WD kinf + cC3H4 <=> aC3H4 7.59E+40 -9.07 48831.0 ! WD 0.4 atm + WD 1 atm +- equation: pC3H4 + H <=> aC3H4 + H # Reaction 236 + rate-constant: {A: 6.27e+17, b: -0.91, Ea: 1.0079e+04} + note: |- + cC3H4 <=> aC3H4 8.81E+41 -9.15 50073.0 ! WD 2 atm + cC3H4 <=> aC3H4 4.33E+41 -8.93 50475.0 ! WD 5 atm + WD 1 atm +- equation: pC3H4 + H <=> CH3CCH2 # Reaction 237 + rate-constant: {A: 1.66e+47, b: -10.58, Ea: 1.369e+04} + note: |- + pC3H4 + H <=> aC3H4 + H 1.50E+18 -1.00 10756.0 ! WD 2 atm + pC3H4 + H <=> aC3H4 + H 1.93E+18 -1.01 11523.0 ! WD 5 atm + WD 1 atm +- equation: pC3H4 + H <=> aC3H5 # Reaction 238 + rate-constant: {A: 4.91e+60, b: -14.37, Ea: 3.1644e+04} + note: |- + pC3H4 + H <=> CH3CCH2 5.04E+47 -10.61 14707.0 ! WD 2 atm + pC3H4 + H <=> CH3CCH2 9.62E+47 -10.55 15910.0 ! WD 5 atm + WD 1 atm +- equation: pC3H4 + H <=> C3H3 + H2 # Reaction 239 + rate-constant: {A: 1.3e+06, b: 2.0, Ea: 5500.0} + note: |- + pC3H4 + H <=> aC3H5 3.04E+60 -14.19 32642.0 ! WD 2 atm + pC3H4 + H <=> aC3H5 9.02E+59 -13.89 33953.0 ! WD 5 atm + pC3H4 + H <=> C3H3 + H2 1.15E+08 1.9 7530.0 ! <=> C2H6 + H + Estimated (from Wu and Kern) +- equation: pC3H4 + O <=> HCCO + CH3 # Reaction 240 + rate-constant: {A: 2.04e+13, b: 0.0, Ea: 2250.0} + note: |2- + pC3H4+H<=>C3H3+H2 1.0e+12 0.00 1500. ! Qin_hidaka89 + pC3H4+H<=>C2H2+CH3 1.30e+05 2.5 1000. ! Qin_hidaka89 + pC3H4 + C3H3 <=> aC3H4 + C3H3 6.140E+06 1.740 10450. ! Estimate(CH3+C2H6) + pC3H4 + H <=> CH3 + C2H2 1.30E+05 2.5 1000.0 ! Hidaka + Fontijn/split ! k_opt=2.79*ko +- equation: pC3H4 + O <=> C2H4 + CO # Reaction 241 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 2250.0} + note: |- + pC3H4+O<=>HCCO+CH3 6.30e+12 0.00 2010. ! Qin_dagaut94 + Fontijn/split ! k_opt=0.58*ko +- equation: pC3H4 + OH <=> C3H3 + H2O # Reaction 242 + rate-constant: {A: 1.0e+06, b: 2.0, Ea: 100.0} + note: |- + pC3H4 + O <=> C2H3 + HCO 0.73E+13 0.0 2250.0 ! Fontijn/split + pC3H4+O<=>C2H3+HCO 3.20e+12 0.00 2010. ! Qin_dagaut94 + pC3H4 + O <=> C3H3 + OH 3.45e+04 2.16 4830.0 ! Fontijn + pC3H4+O<=>CH2CO+CH2 6.40e+12 0.00 2010. ! Qin_dagaut94 + pC3H4+O2<=>C3H3+HO2 5.00e+12 0.00 51000. ! Qin_dagaut94 + pC3H4 + OH <=> C3H3 + H2O 3.54E+06 2.12 870.0 ! <=> C2H6 + OH (too high) + This work +- equation: pC3H4 + C2H <=> C2H2 + C3H3 # Reaction 243 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + pC3H4+OH<=>C3H3+H2O 2.00e+07 2.00 1000. ! Qin_dagaut94 + pC3H4+OH<=>CH2CO+CH3 5.00e-04 4.50 -1000. ! Qin_dagaut94 + Estimated +- equation: pC3H4 + CH3 <=> C3H3 + CH4 # Reaction 244 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 7700.0} + note: Wu & Kern +- equation: C3H8 + H <=> H2 + nC3H7 # Reaction 245 + rate-constant: {A: 1.3e+06, b: 2.54, Ea: 6756.0} + note: |- + pC3H4+CH3<=>C3H3+CH4 2.00e+12 0.00 7700. ! Qin_hidaka89 + Reactions of propane + TS3 +- equation: C3H8 + H <=> H2 + iC3H7 # Reaction 246 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} + note: TS3 ! k_opt=2*ko +- equation: C3H8 + O <=> nC3H7 + OH # Reaction 247 + rate-constant: {A: 1.9e+05, b: 2.68, Ea: 3716.0} + note: |- + C3H8+H<=>iC3H7+H2 1.26e+08 1.735 4864. ! Qin_yang98 + C3H8+H<=>nC3H7+H2 1.95e+08 1.827 7463. ! Qin_yang98 + TS3 +- equation: C3H8 + O <=> iC3H7 + OH # Reaction 248 + rate-constant: {A: 4.76e+04, b: 2.71, Ea: 2106.0} + note: TS3 +- equation: C3H8 + OH <=> nC3H7 + H2O # Reaction 249 + rate-constant: {A: 1400.0, b: 2.66, Ea: 527.0} + note: |- + C3H8+O<=>iC3H7+OH 4.77e+04 2.71 2106. ! Qin_tsang88 + C3H8+O<=>nC3H7+OH 1.93e+05 2.68 3716. ! Qin_tsang88 + TS3 +- equation: C3H8 + OH <=> iC3H7 + H2O # Reaction 250 + rate-constant: {A: 2.7e+04, b: 2.39, Ea: 393.0} + note: TS3 +- equation: C3H8 + O2 <=> nC3H7 + HO2 # Reaction 251 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.093e+04} + note: |- + C3H8+OH<=>iC3H7+H2O 1.84e+05 2.38 -573. ! Qin_dagaut92 + C3H8+OH<=>nC3H7+H2O 4.16e+07 1.74 540. ! Qin_dagaut92 + TS3 +- equation: C3H8 + O2 <=> iC3H7 + HO2 # Reaction 252 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.759e+04} + note: TS3 +- equation: C3H8 + HO2 <=> nC3H7 + H2O2 # Reaction 253 + rate-constant: {A: 4.76e+04, b: 2.55, Ea: 1.649e+04} + note: |- + C3H8+O2<=>iC3H7+HO2 3.97e+13 0.00 47688. ! Qin_tsang88 + C3H8+O2<=>nC3H7+HO2 3.97e+13 0.00 50867. ! Qin_tsang88 + TS3 +- equation: C3H8 + HO2 <=> iC3H7 + H2O2 # Reaction 254 + rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} + note: TS3 +- equation: C3H8 + CH3 <=> CH4 + nC3H7 # Reaction 255 + rate-constant: {A: 0.903, b: 3.65, Ea: 7153.0} + note: |- + C3H8+HO2<=>iC3H7+H2O2 9.63e+03 2.60 13909. ! Qin_tsang88 + C3H8+HO2<=>nC3H7+H2O2 4.76e+04 2.55 16492. ! Qin_tsang88 + TS3 +- equation: C3H8 + CH3 <=> CH4 + iC3H7 # Reaction 256 + rate-constant: {A: 1.51, b: 3.46, Ea: 5480.0} + note: TS3 +- equation: nC3H7 + H (+M) <=> C3H8 (+M) # Reaction 257 + type: falloff + low-P-rate-constant: {A: 3.01e+48, b: -9.32, Ea: 5833.6} + high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.498, T3: 1314.0, T1: 1314.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + CH3+C3H8<=>iC3H7+CH4 1.51e+00 3.46 5480. ! Qin_tsang88 + CH3+C3H8<=>nC3H7+CH4 9.03e-01 3.65 7153. ! Qin_tsang88 + C2H3+C3H8<=>C2H4+iC3H7 1.02e+03 3.10 8828. ! Qin_tsang88 + C2H3+C3H8<=>C2H4+nC3H7 6.03e+02 3.30 10501. ! Qin_tsang88 + C2H5+C3H8<=>C2H6+iC3H7 1.20e+00 3.46 7467. ! Qin_tsang88 + C2H5+C3H8<=>C2H6+nC3H7 9.04e-01 3.65 9140. ! Qin_tsang88 + C3H8+aC3H5<=>iC3H7+C3H6 7.87e+01 3.30 18169. ! Qin_tsang91 + C3H8+aC3H5<=>nC3H7+C3H6 2.35e+02 3.30 19842. ! Qin_tsang91 + iC3H7+C3H8<=>nC3H7+C3H8 8.44e-03 4.20 8684. ! Qin_tsang88 + CH3O+C3H8<=>CH3OH+iC3H7 1.45e+11 0.00 4570. ! Qin_tsang88 + CH3O+C3H8<=>CH3OH+nC3H7 4.34e+11 0.00 6458. ! Qin_tsang88 + Reactions of n-propyl + TS3 600 cm-1 +- equation: nC3H7 + H <=> C2H5 + CH3 # Reaction 258 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 1.2505e+04} + note: |- + nC3H7+H <=> C2H5+CH3 3.40E+18 -1.33 5386.0 ! TS3 0.1 atm + TS3 1 atm +- equation: nC3H7 + H <=> C3H6 + H2 # Reaction 259 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: |- + nC3H7+H <=> C2H5+CH3 3.10E+27 -3.59 19059.0 ! TS3 10 atm + TS3 +- equation: nC3H7 + O <=> C2H5 + CH2O # Reaction 260 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: TS3 ka+kb +- equation: nC3H7 + OH <=> C3H6 + H2O # Reaction 261 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: TS3 +- equation: nC3H7 + O2 <=> C3H6 + HO2 # Reaction 262 + rate-constant: {A: 9.0e+10, b: 0.0, Ea: 0.0} + note: TS3 +- equation: nC3H7 + HO2 <=> C2H5 + OH + CH2O # Reaction 263 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + nC3H7+O2<=>C3H6+HO2 1.00e+12 0.00 5019. ! Qin_tsang88 + TS3 +- equation: nC3H7 + HCO <=> C3H8 + CO # Reaction 264 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: TS3 +- equation: nC3H7 + CH3 <=> CH4 + C3H6 # Reaction 265 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: TS3 +- equation: iC3H7 + H (+M) <=> C3H8 (+M) # Reaction 266 + type: falloff + low-P-rate-constant: {A: 1.7e+58, b: -12.08, Ea: 1.12637e+04} + high-P-rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.649, T3: 1213.1, T1: 1213.1, T2: 1.33697e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + kinf : TS3 recommendation + ko: scaled such that Pr(nC3H7+CH3) <=> Pr(C2H5+CH3) 500cm-1 + Fc: assumed equal to Fc(C2H5+CH3) + Reactions of i-propyl + TS3 600 cm-1 +- equation: iC3H7 + H <=> CH3 + C2H5 # Reaction 267 + rate-constant: {A: 1.4e+28, b: -3.94, Ea: 1.5916e+04} + note: |- + iC3H7+H <=> CH3+C2H5 5.90E+23 -2.81 10009.0 ! TS3 0.1 atm + TS3 1 atm +- equation: iC3H7 + H <=> C3H6 + H2 # Reaction 268 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} + note: |- + iC3H7+H <=> CH3+C2H5 4.00E+24 -2.83 17542.0 ! TS3 10 atm + TS3 +- equation: iC3H7 + O <=> CH3CHO + CH3 # Reaction 269 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: TS3 ka+kb +- equation: iC3H7 + OH <=> C3H6 + H2O # Reaction 270 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: TS3 +- equation: iC3H7 + O2 <=> C3H6 + HO2 # Reaction 271 + rate-constant: {A: 1.3e+11, b: 0.0, Ea: 0.0} + note: TS3 +- equation: iC3H7 + HO2 <=> CH3CHO + CH3 + OH # Reaction 272 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + iC3H7+O2<=>C3H6+HO2 1.26e+11 0.00 0. ! Qin_tsang88 + TS3 +- equation: iC3H7 + HCO <=> C3H8 + CO # Reaction 273 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: TS3 +- equation: iC3H7 + CH3 <=> CH4 + C3H6 # Reaction 274 + rate-constant: {A: 2.2e+14, b: -0.68, Ea: 0.0} + note: TS3 +- equation: C3H6 + H (+M) <=> nC3H7 (+M) # Reaction 275 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.0} + high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 3260.7} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.8097e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + Reactions of propene + TS5 600 cm-1 +- equation: C3H6 + H (+M) <=> iC3H7 (+M) # Reaction 276 + type: falloff + low-P-rate-constant: {A: 8.7e+42, b: -7.5, Ea: 4721.8} + high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 1559.8} + Troe: {A: 1.0, T3: 1000.0, T1: 645.4, T2: 6844.3} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + nC3H7<=>H+C3H6 1.26e+14 0.00 37000. ! Qin_westbrook84 + nC3H7<=>CH3+C2H4 1.20e+13 0.00 30300. ! Qin_tsang88 + TS5 600cm-1 +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 277 + rate-constant: {A: 2.576e+22, b: -2.39, Ea: 1.118e+04} + note: |2- + iC3H7<=>H+C3H6 1.60e+13 0.00 35766. ! Qin_tsang88 + iC3H7<=>CH3+C2H4 2.00e+10 0.00 29500. ! Qin_westbrook84 + C3H6+H <=> C2H4+CH3 17.6E+16 -1.05 6461.0 ! TS5 0.1 atm*2 + TS5 1 atm*2 ! k_opt=1.61*ko +- equation: C3H6 + H <=> aC3H5 + H2 # Reaction 278 + rate-constant: {A: 8.5e+04, b: 2.5, Ea: 2490.0} + note: |- + C3H6+H <=> C2H4+CH3 6.60E+24 -3.04 15610.0 ! TS5 10 atm*2 + C3H6+H<=>CH3+C2H4 7.23e+12 0.00 1301. ! Qin_tsang91 + TS5 k(a) ! k_opt=0.5*ko +- equation: C3H6 + H <=> CH3CCH2 + H2 # Reaction 279 + rate-constant: {A: 4.0e+05, b: 2.5, Ea: 9790.0} + note: |- + C3H6+H<=>aC3H5+H2 1.70e+05 2.50 2492. ! Qin_tsang92 + TS5 k(b) +- equation: C3H6 + O <=> CH2CO + CH3 + H # Reaction 280 + rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} + note: TS5 k(a+b) tot +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 281 + rate-constant: {A: 3.5e+07, b: 1.65, Ea: -972.0} + note: TS5 k(c) +- equation: C3H6 + O <=> aC3H5 + OH # Reaction 282 + rate-constant: {A: 1.8e+11, b: 0.7, Ea: 5880.0} + note: |- + C3H6+O<=>C2H5+HCO 1.20e+11 0.70 8959. ! Qin_tsang91 + TS5 k(d) +- equation: C3H6 + O <=> CH3CCH2 + OH # Reaction 283 + rate-constant: {A: 6.0e+10, b: 0.7, Ea: 7630.0} + note: TS5 K(f) +- equation: C3H6 + OH <=> aC3H5 + H2O # Reaction 284 + rate-constant: {A: 3.97e+06, b: 2.0, Ea: -298.0} + note: |- + C3H6+O<=>C2H4+CH2O 5.89e+13 0.00 5000. ! Qin_westbrook84 + C3H6+O<=>CH3+CH3+CO 1.17e+13 0.00 600. ! Qin_westbrook84 + TS5 ! k_opt=1.28*ko +- equation: C3H6 + OH <=> CH3CCH2 + H2O # Reaction 285 + rate-constant: {A: 1.1e+06, b: 2.0, Ea: 1450.0} + note: TS5 +- equation: C3H6 + HO2 <=> aC3H5 + H2O2 # Reaction 286 + rate-constant: {A: 9600.0, b: 2.6, Ea: 1.391e+04} + note: |- + C3H6+OH<=>C2H5+CH2O 7.90e+12 0.00 0. ! Qin_cathonnet81 + C3H6+OH<=>CH3+CH3CHO 3.47e+11 0.00 0. ! Qin_westbrook84 + C3H6+OH<=>aC3H5+H2O 3.12e+06 2.00 -298. ! Qin_tsang91 + C3H6+OH<=>CH3CHCH+H2O 2.14e+06 2.00 2778. ! Qin_tsang91 + C3H6+OH<=>CH3CCH2+H2O 1.11e+06 2.00 1451. ! Qin_tsang91 + CH3CHCH+H<=>aC3H4+H2 3.33e+12 0.00 0. ! Qin_dagaut88 + CH3CHCH+O<=>CH2CO+CH3 1.807e+14 0.00 0. ! Qin_dagaut88 + CH3CHCH+CH3<=>aC3H4+CH4 1.000e+11 0.00 0. ! Qin_dagaut88 + CH3CHCH+C2H3<=>aC3H4+C2H4 1.000e+11 0.00 0. ! Qin_dagaut88 + CH3CHCH+C2H5<=>aC3H4+C2H6 1.000e+11 0.00 0. ! Qin_dagaut88 + CH3CCH2+H<=>aC3H4+H2 3.33e+12 0.00 0. ! Qin_dagaut88 + TS5 +- equation: C3H6 + CH3 <=> aC3H5 + CH4 # Reaction 287 + rate-constant: {A: 2.2, b: 3.5, Ea: 5675.0} + note: TS5 k(c) +- equation: C3H6 + CH3 <=> CH3CCH2 + CH4 # Reaction 288 + rate-constant: {A: 0.84, b: 3.5, Ea: 1.166e+04} + note: |- + C3H6+CH3<=>aC3H5+CH4 2.21e+00 3.50 5675. ! Qin_tsang91 + TS5 k(e) +- equation: aC3H5 + H (+M) <=> C3H6 (+M) # Reaction 289 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.8} + high-P-rate-constant: {A: 3.7e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1096.6, T1: 1096.6, T2: 6859.5} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + C3H6+C2H5<=>aC3H5+C2H6 2.23e+00 3.50 6637. ! Qin_tsang91 + Reactions of allyl + TS5 600cm-1 ! k_opt=1.85*ko +- equation: aC3H5 + H <=> aC3H4 + H2 # Reaction 290 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + note: |- + C3H6<=>aC3H5+H 2.50e+15 0.00 86679. ! Qin_tsang91 + TS5 k(c) +- equation: aC3H5 + O <=> C2H3CHO + H # Reaction 291 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + aC3H5+H<=>aC3H4+H2 1.81e+13 0.00 0. ! Qin_tsang91 + TS5 +- equation: aC3H5 + OH <=> C2H3CHO + H + H # Reaction 292 + rate-constant: {A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} + note: |- + aC3H5+OH <=> C2H3CHO+H+H 5.30E+37 -6.71 29306.0 ! TS5, 0.1 atm + TS5, 1 atm +- equation: C2H3 + HCO <=> C2H3CHO # Reaction 293 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + note: |- + aC3H5+OH <=> C2H3CHO+H+H 1.60E+20 -1.56 26330.0 ! TS5, 10 atm + TS5 +- equation: C2H3CHO + H <=> C2H4 + HCO # Reaction 294 + rate-constant: {A: 1.08e+12, b: 0.454, Ea: 1820.0} + note: <=>C2H4+H (kinf) +- equation: C2H3CHO + O <=> C2H3 + OH + CO # Reaction 295 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 3540.0} + note: <=>CH2O+O +- equation: C2H3CHO + O <=> CH2O + CH2CO # Reaction 296 + rate-constant: {A: 1.9e+07, b: 1.8, Ea: 220.0} + note: <=>C2H4+O +- equation: C2H3CHO + OH <=> C2H3 + H2O + CO # Reaction 297 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} + note: <=>CH2O+OH +- equation: aC3H5 + OH <=> aC3H4 + H2O # Reaction 298 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} + note: TS5 k(a) +- equation: aC3H5 + O2 <=> aC3H4 + HO2 # Reaction 299 + rate-constant: {A: 4.99e+15, b: -1.4, Ea: 2.2428e+04} + note: Bozzelli, 1 atm +- equation: aC3H5 + O2 <=> CH3 + CO + CH2O # Reaction 300 + rate-constant: {A: 1.19e+15, b: -1.01, Ea: 2.0128e+04} + note: |- + aC3H5+O2 <=> aC3H4+HO2 2.18E+21 -2.85 30755.0 ! Bozzelli, 10 atm + aC3H5+O2<=>aC3H4+HO2 1.21e+12 0.00 13551. ! Qin_tsang91 + Bozzelli, 1 atm +- equation: aC3H5 + O2 <=> C2H3CHO + OH # Reaction 301 + rate-constant: {A: 1.82e+13, b: -0.41, Ea: 2.2859e+04} + note: |- + aC3H5+O2 <=> CH3+CO+CH2O 7.14E+15 -1.21 21046.0 ! Bozzelli, 10 atm + Bozzelli, 1 atm +- equation: aC3H5 + HO2 <=> C3H6 + O2 # Reaction 302 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} + note: |- + aC3H5+O2 <=> C2H3CHO+OH 2.47E+13 -0.45 23017.0 ! Bozzelli, 10 atm + CEC +- equation: aC3H5 + HO2 <=> OH + C2H3 + CH2O # Reaction 303 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} + note: CEC +- equation: aC3H5 + HCO <=> C3H6 + CO # Reaction 304 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + aC3H5+HO2 <=> OH+C2H3+CH2O 3.00E+12 0.00 0.0 ! CEC/2.21 + TS5 +- equation: aC3H5 + CH3 <=> aC3H4 + CH4 # Reaction 305 + rate-constant: {A: 3.0e+12, b: -0.32, Ea: -131.0} + note: TS5 k(a) +- equation: aC3H5 + aC3H5 <=> C3H6 + aC3H4 # Reaction 306 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + aC3H5+CH3<=>aC3H4+CH4 3.01e+12 -0.32 -131. ! Qin_tsang91 + Estimated +- equation: aC3H5 <=> CH3CCH2 # Reaction 307 + rate-constant: {A: 7.06e+56, b: -14.08, Ea: 7.5868e+04} + note: WD 1 atm +- equation: CH3CCH2 + H <=> pC3H4 + H2 # Reaction 308 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} + note: |- + aC3H5 <=> CH3CCH2 4.80E+55 -13.59 75949.0 ! WD 2 atm + aC3H5 <=> CH3CCH2 4.86E+53 -12.81 75883.0 ! WD 5 atm + aC3H5+C2H3<=>aC3H4+C2H4 2.41+12 0.00 0. ! Qin_tsang91 + aC3H5+C2H3<=>C3H6+C2H2 4.82+12 0.00 0. ! Qin_tsang91 + aC3H5+C2H5<=>aC3H4+C2H6 9.64e+11 0.00 -131. ! Qin_tsang91 + aC3H5+C2H5<=>C3H6+C2H4 2.59e+12 0.00 -131. ! Qin_tsang91 + Reactions of propen-2-yl + PW +- equation: CH3CCH2 + O <=> CH3 + CH2CO # Reaction 309 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: CH3CCH2 + OH <=> CH3 + CH2CO + H # Reaction 310 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Estimated +- equation: CH3CCH2 + O2 <=> CH3 + CO + CH2O # Reaction 311 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} + note: |- + CH3CCH2+O2 <=> CH3CHO+HCO 1.00E+11 0.00 0.0 ! PW/changed + PW/changed +- equation: CH3CCH2 + HO2 <=> CH3 + CH2CO + OH # Reaction 312 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: CH3CCH2 + HCO <=> C3H6 + CO # Reaction 313 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: CH3CCH2 + CH3 <=> pC3H4 + CH4 # Reaction 314 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} + note: PW +- equation: CH3 + C2H2 <=> pC3H4 + H # Reaction 315 + rate-constant: {A: 1.28e+09, b: 1.1, Ea: 1.3644e+04} + note: |- + ***** Five reactions of CH3CHO removed. ***** + ***** Eight reactions of CH3CO removed. ***** + Recombination reactions of C1 and C2 species + ***** Reaction CH3+HCO <=> CH3CHO removed. ***** + WD 1 atm ! k_opt=0.5*ko +- equation: CH3 + C2H2 <=> aC3H4 + H # Reaction 316 + rate-constant: {A: 5.14e+09, b: 0.86, Ea: 2.2153e+04} + note: |- + CH3+C2H2 <=> pC3H4+H 2.07E+10 0.85 14415.0 ! WD 2 atm + CH3+C2H2 <=> pC3H4+H 2.51E+11 0.56 15453.0 ! WD 5 atm + WD 1 atm +- equation: CH3 + C2H2 <=> CH3CCH2 # Reaction 317 + rate-constant: {A: 4.99e+22, b: -4.39, Ea: 1.885e+04} + note: |- + CH3+C2H2 <=> aC3H4+H 1.33E+10 0.75 22811.0 ! WD 2 atm + CH3+C2H2 <=> aC3H4+H 9.20E+10 0.54 23950.0 ! WD 5 atm + WD 1 atm +- equation: CH3 + C2H2 <=> aC3H5 # Reaction 318 + rate-constant: {A: 2.68e+53, b: -12.82, Ea: 3.573e+04} + note: |- + CH3+C2H2 <=> CH3CCH2 6.00E+23 -4.60 19571.0 ! WD 2 atm + CH3+C2H2 <=> CH3CCH2 7.31E+25 -5.06 21150.0 ! WD 5 atm + WD 1 atm +- equation: CH3 + C2H3 (+M) <=> C3H6 (+M) # Reaction 319 + type: falloff + low-P-rate-constant: {A: 4.27e+58, b: -11.94, Ea: 9769.8} + high-P-rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 1.01398e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + CH3+C2H2 <=> aC3H5 3.64E+52 -12.46 36127.0 ! WD 2 atm + CH3+C2H2 <=> aC3H5 1.04E+51 -11.89 36476.0 ! WD 5 atm + TS1 600cm-1 +- equation: CH3 + C2H3 <=> aC3H5 + H # Reaction 320 + rate-constant: {A: 1.5e+24, b: -2.83, Ea: 1.8618e+04} + note: |2- + C3H6<=>C2H3+CH3 8.39e+14 0.00 87990. ! Qin_hidaka92 + CH3+C2H3 <=> aC3H5+H 1.00E+36 -6.28 22442.0 ! TS1 0.1 atm + TS1 1 atm +- equation: CH3 + C2H4 <=> nC3H7 # Reaction 321 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7700.0} + note: |- + CH3+C2H3 <=> aC3H5+H 3.00E+08 1.65 12027.0 ! TS1 10 atm + KP +- equation: CH3 + C2H5 (+M) <=> C3H8 (+M) # Reaction 322 + type: falloff + low-P-rate-constant: {A: 6.8e+61, b: -13.42, Ea: 6000.0} + high-P-rate-constant: {A: 9.6e+14, b: -0.5, Ea: 0.0} + Troe: {A: 1.0, T3: 1000.0, T1: 1433.9, T2: 5328.8} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: TS3 TS1 500cm-1 ! k_opt=1.96*ko +- equation: C2H3 + C2H5 <=> aC3H5 + CH3 # Reaction 323 + rate-constant: {A: 3.9e+32, b: -5.22, Ea: 1.9747e+04} + note: |2- + C3H8<=>CH3+C2H5 2.58d+232 -60.2 254600. ! Qin_2.6_to_4.2_atm + C2H3+C2H5 <=> aC3H5+CH3 8.00E+25 -3.46 11775.0 ! TS1 0.1 atm + TS1 1 atm +- equation: C2H2 + C2H <=> C4H2 + H # Reaction 324 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + C2H3+C2H5 <=> aC3H5+CH3 3.90E+29 -4.24 22311.0 ! TS1 10 atm + File 3a: A set of Scott's C>3 (C <=> 4, 5, 6) reactions. + <=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=>! + ! + C4-up chemistry ! + ! + <=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=>! + See notes +- equation: C2H2 + C2H <=> n-C4H3 # Reaction 325 + rate-constant: {A: 4.5e+37, b: -7.68, Ea: 7100.0} + note: RRKM, 760 t +- equation: C2H2 + C2H <=> i-C4H3 # Reaction 326 + rate-constant: {A: 2.6e+44, b: -9.47, Ea: 1.465e+04} + note: RRKM, 760 t +- equation: C2H2 + C2H3 <=> C4H4 + H # Reaction 327 + rate-constant: {A: 2.0e+18, b: -1.68, Ea: 1.06e+04} + note: 760 t +- equation: C2H2 + C2H3 <=> n-C4H5 # Reaction 328 + rate-constant: {A: 9.3e+38, b: -8.76, Ea: 1.2e+04} + note: 760 t +- equation: C2H2 + C2H3 <=> i-C4H5 # Reaction 329 + rate-constant: {A: 1.6e+46, b: -10.98, Ea: 1.86e+04} + note: 760 t +- equation: C2H4 + C2H <=> C4H4 + H # Reaction 330 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: Tsang +- equation: C2H4 + C2H3 <=> C4H6 + H # Reaction 331 + rate-constant: {A: 2.8e+21, b: -2.44, Ea: 1.472e+04} + note: 760 t +- equation: C2H3 + C2H3 <=> C4H6 # Reaction 332 + rate-constant: {A: 1.5e+42, b: -8.84, Ea: 1.2483e+04} + note: RRKM 760 t +- equation: C2H3 + C2H3 <=> i-C4H5 + H # Reaction 333 + rate-constant: {A: 1.2e+22, b: -2.44, Ea: 1.3654e+04} + note: RRKM 760 t +- equation: C2H3 + C2H3 <=> n-C4H5 + H # Reaction 334 + rate-constant: {A: 2.4e+20, b: -2.04, Ea: 1.5361e+04} + note: RRKM 760 t +- equation: C3H2 + CH <=> C4H2 + H # Reaction 335 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reactions of C3Hx species + Estimated +- equation: C3H2 + CH2 <=> n-C4H3 + H # Reaction 336 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H2 + CH3 <=> C4H4 + H # Reaction 337 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H2 + HCCO <=> n-C4H3 + CO # Reaction 338 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H3 + HCCO <=> C4H4 + CO # Reaction 339 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + note: |- + Products reassigned to avoid C3H3 and C3H2 build-up + Estimated +- equation: C3H3 + CH <=> i-C4H3 + H # Reaction 340 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C3H3 + CH2 <=> C4H4 + H # Reaction 341 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: i-C4H5 + H <=> C3H3 + CH3 # Reaction 342 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} + note: Estimated +- equation: C3H3 + CH3 (+M) <=> C4H612 (+M) # Reaction 343 + type: falloff + low-P-rate-constant: {A: 2.6e+57, b: -11.94, Ea: 9770.0} + high-P-rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 9769.8} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: kinf assumed falloff<=>C2H3+CH3 TS1 600 cm-1 +- equation: A1- + pC3H4 <=> A1 + C3H3 # Reaction 344 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.5e+04} +- equation: A1- + aC3H4 <=> A1 + C3H3 # Reaction 345 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.5e+04} +- equation: C4H2 + H <=> n-C4H3 # Reaction 346 + rate-constant: {A: 1.1e+42, b: -8.72, Ea: 1.53e+04} + note: |- + Reactions of C4H2 + RRKM, 760 t +- equation: C4H2 + H <=> i-C4H3 # Reaction 347 + rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} + note: RRKM, 760 t +- equation: C4H2 + O <=> C3H2 + CO # Reaction 348 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 1720.0} + note: Wellman +- equation: C4H2 + OH <=> H2C4O + H # Reaction 349 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: -410.0} + note: Perry? +- equation: H2C4O + H <=> C2H2 + HCCO # Reaction 350 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3000.0} + note: Miller-Melius +- equation: H2C4O + OH <=> CH2CO + HCCO # Reaction 351 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 2000.0} + note: Miller-Melius +- equation: n-C4H3 <=> i-C4H3 # Reaction 352 + rate-constant: {A: 4.1e+43, b: -9.49, Ea: 5.3e+04} + note: |- + Reactions of C4H3 and C4H4 + RRKM, 760 t +- equation: n-C4H3 + H <=> i-C4H3 + H # Reaction 353 + rate-constant: {A: 2.5e+20, b: -1.67, Ea: 1.08e+04} + note: RRKM, 760 t +- equation: n-C4H3 + H <=> C2H2 + C2H2 # Reaction 354 + rate-constant: {A: 6.3e+25, b: -3.34, Ea: 1.0014e+04} + note: RRKM, 760 t +- equation: i-C4H3 + H <=> C2H2 + C2H2 # Reaction 355 + rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.078e+04} + note: RRKM, 760 t +- equation: n-C4H3 + H <=> C4H4 # Reaction 356 + rate-constant: {A: 2.0e+47, b: -10.26, Ea: 1.307e+04} + note: RRKM, 760 t +- equation: i-C4H3 + H <=> C4H4 # Reaction 357 + rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.212e+04} + note: RRKM, 760 t +- equation: n-C4H3 + H <=> C4H2 + H2 # Reaction 358 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: 0.5*C2H3+H +- equation: i-C4H3 + H <=> C4H2 + H2 # Reaction 359 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: C2H3+H +- equation: n-C4H3 + OH <=> C4H2 + H2O # Reaction 360 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: i-C4H3 + OH <=> C4H2 + H2O # Reaction 361 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: i-C4H3 + O2 <=> HCCO + CH2CO # Reaction 362 + rate-constant: {A: 7.86e+16, b: -1.8, Ea: 0.0} + note: Gutman +- equation: C4H4 + H <=> n-C4H5 # Reaction 363 + rate-constant: {A: 1.3e+51, b: -11.92, Ea: 1.65e+04} + note: 760 t +- equation: C4H4 + H <=> i-C4H5 # Reaction 364 + rate-constant: {A: 4.9e+51, b: -11.92, Ea: 1.77e+04} + note: 760 t +- equation: C4H4 + H <=> n-C4H3 + H2 # Reaction 365 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.224e+04} + note: <=>(C2H4+H)/2 +- equation: C4H4 + H <=> i-C4H3 + H2 # Reaction 366 + rate-constant: {A: 3.33e+05, b: 2.53, Ea: 9240.0} + note: -3kcal/mol, /4 +- equation: C4H4 + OH <=> n-C4H3 + H2O # Reaction 367 + rate-constant: {A: 3.1e+07, b: 2.0, Ea: 3430.0} + note: <=> C4H6 + OH +- equation: C4H4 + OH <=> i-C4H3 + H2O # Reaction 368 + rate-constant: {A: 1.55e+07, b: 2.0, Ea: 430.0} + note: -3kcal/mol, /2 +- equation: n-C4H5 <=> i-C4H5 # Reaction 369 + rate-constant: {A: 1.5e+67, b: -16.89, Ea: 5.91e+04} + note: |- + Reactions of C4H5 and 1,3-C4H6 + 760 t +- equation: n-C4H5 + H <=> i-C4H5 + H # Reaction 370 + rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.7423e+04} + note: RRKM 760 t +- equation: C4H6 <=> i-C4H5 + H # Reaction 371 + rate-constant: {A: 5.7e+36, b: -6.27, Ea: 1.12353e+05} + note: RRKM 760 t +- equation: C4H6 <=> n-C4H5 + H # Reaction 372 + rate-constant: {A: 5.3e+44, b: -8.62, Ea: 1.23608e+05} + note: RRKM 760 t +- equation: n-C4H5 + H <=> C4H4 + H2 # Reaction 373 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: i-C4H5 + H <=> C4H4 + H2 # Reaction 374 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: n-C4H5 + OH <=> C4H4 + H2O # Reaction 375 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: i-C4H5 + OH <=> C4H4 + H2O # Reaction 376 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: n-C4H5 + O2 <=> C2H4 + CO + HCO # Reaction 377 + rate-constant: {A: 4.16e+10, b: 0.0, Ea: 2500.0} + note: Gutman +- equation: i-C4H5 + O2 <=> CH2CO + CH2CHO # Reaction 378 + rate-constant: {A: 7.86e+16, b: -1.8, Ea: 0.0} + note: <=>i-C4H3+O2 +- equation: n-C4H5 + HCO <=> C4H6 + CO # Reaction 379 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: i-C4H5 + HCO <=> C4H6 + CO # Reaction 380 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C4H6 + H <=> n-C4H5 + H2 # Reaction 381 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.224e+04} + note: <=> C2H4 + H +- equation: C4H6 + H <=> i-C4H5 + H2 # Reaction 382 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 9240.0} + note: -3kcal/mol,/2 +- equation: C4H6 + H <=> pC3H4 + CH3 # Reaction 383 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 2000.0} + note: Est. +- equation: C4H6 + O <=> HCO + aC3H5 # Reaction 384 + rate-constant: {A: 6.0e+08, b: 1.45, Ea: -860.0} + note: Fontijn +- equation: C4H6 + OH <=> n-C4H5 + H2O # Reaction 385 + rate-constant: {A: 6.2e+06, b: 2.0, Ea: 3430.0} + note: refit to Liu +- equation: C4H6 + OH <=> i-C4H5 + H2O # Reaction 386 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.0} + note: -3kcal/mol +- equation: C4H612 + H <=> C4H6 + H # Reaction 387 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} + note: |- + Reactions of 1,2-C4H6 + Estimated +- equation: C4H612 + H <=> i-C4H5 + H2 # Reaction 388 + rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} + note: <=> C3H6+H TS5 +- equation: C4H612 + H <=> aC3H4 + CH3 # Reaction 389 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} + note: Estimated +- equation: C4H612 + H <=> pC3H4 + CH3 # Reaction 390 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} + note: Estimated +- equation: C4H612 + O <=> CH2CO + C2H4 # Reaction 391 + rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} + note: C3H6+O TS5 +- equation: C4H612 + O <=> i-C4H5 + OH # Reaction 392 + rate-constant: {A: 1.8e+11, b: 0.7, Ea: 5880.0} + note: C3H6+O TS5 +- equation: C4H612 + OH <=> i-C4H5 + H2O # Reaction 393 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.0} + note: C3H6+OH +- equation: C4H612 <=> C4H6 # Reaction 394 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 6.5e+04} + note: Estimated +- equation: C4H2 + C2H <=> C6H2 + H # Reaction 395 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + Reactions up to benzene formation and oxidation + <=> C2H2 + C2H +- equation: C4H2 + C2H <=> C6H3 # Reaction 396 + rate-constant: {A: 4.5e+37, b: -7.68, Ea: 7100.0} + note: RRKM, 760 t +- equation: C3H3 + C3H3 <=> A1- + H # Reaction 397 + rate-constant: {A: 1.02e+13, b: 0.0, Ea: 0.0} + note: k_opt=2.04*ko +- equation: C3H3 + C3H3 <=> A1 # Reaction 398 + rate-constant: {A: 5.78e+12, b: 0.0, Ea: 0.0} + note: k_opt=2.89*ko +- equation: n-C4H3 + C2H2 <=> l-C6H4 + H # Reaction 399 + rate-constant: {A: 2.5e+14, b: -0.56, Ea: 1.06e+04} + note: 760 t +- equation: n-C4H3 + C2H2 <=> A1- # Reaction 400 + rate-constant: {A: 9.6e+70, b: -17.77, Ea: 3.13e+04} + note: 760 t +- equation: n-C4H3 + C2H2 <=> c-C6H4 + H # Reaction 401 + rate-constant: {A: 6.9e+46, b: -10.01, Ea: 3.01e+04} + note: 760 t +- equation: C4H4 + C2H <=> l-C6H4 + H # Reaction 402 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: <=> C2H+C2H4 +- equation: n-C4H5 + C2H2 <=> A1 + H # Reaction 403 + rate-constant: {A: 1.6e+16, b: -1.33, Ea: 5400.0} + note: 760 t +- equation: C6H2 + H <=> C6H3 # Reaction 404 + rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} + note: |- + Reactions of C6H2 + RRKM, 760 t +- equation: C6H3 + H <=> C4H2 + C2H2 # Reaction 405 + rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.078e+04} + note: |- + Reactions of C6H3 and C6H4 + RRKM, 760 t +- equation: C6H3 + H <=> l-C6H4 # Reaction 406 + rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.212e+04} + note: RRKM, 760 t +- equation: C6H3 + H <=> C6H2 + H2 # Reaction 407 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: C2H3+H +- equation: C6H3 + OH <=> C6H2 + H2O # Reaction 408 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: C6H3 + O2 <=> CO + C3H2 + HCCO # Reaction 409 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 0.0} + note: Estimated +- equation: l-C6H4 + H <=> A1- # Reaction 410 + rate-constant: {A: 1.7e+78, b: -19.72, Ea: 3.14e+04} + note: 760 t +- equation: l-C6H4 + H <=> c-C6H4 + H # Reaction 411 + rate-constant: {A: 1.4e+54, b: -11.7, Ea: 3.45e+04} + note: 760 t +- equation: l-C6H4 + H <=> C6H3 + H2 # Reaction 412 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 9240.0} + note: <=> C4H4+H +- equation: l-C6H4 + OH <=> C6H3 + H2O # Reaction 413 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.0} + note: see notes +- equation: c-C6H4 + H <=> A1- # Reaction 414 + rate-constant: {A: 2.4e+60, b: -13.66, Ea: 2.95e+04} + note: 760 t +- equation: A1 + H <=> A1- + H2 # Reaction 415 + rate-constant: {A: 2.5e+14, b: 0.0, Ea: 1.6e+04} + note: |- + Reactions of benzene and phenyl + Kiefer +- equation: A1 + OH <=> A1- + H2O # Reaction 416 + rate-constant: {A: 1.6e+08, b: 1.42, Ea: 1450.0} + note: CEC +- equation: A1- + H (+M) <=> A1 (+M) # Reaction 417 + type: falloff + low-P-rate-constant: {A: 6.6e+75, b: -16.3, Ea: 7000.0} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 1.0, T3: 0.1, T1: 584.9, T2: 6113.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} +- equation: A1 + O <=> C6H5O + H # Reaction 418 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 4530.0} + note: |- + Benzene oxidation + CEC +- equation: A1 + OH <=> C6H5OH + H # Reaction 419 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 1.06e+04} + note: CEC +- equation: A1- + O2 <=> C6H5O + O # Reaction 420 + rate-constant: {A: 2.6e+13, b: 0.0, Ea: 6120.0} + note: |- + A1- + O2 <=> C6H5O + O 2.10E+12 0.0 7470.0 ! LIN + (Frank et al.) +- equation: C6H5O <=> CO + C5H5 # Reaction 421 + rate-constant: {A: 7.41e+11, b: 0.0, Ea: 4.39e+04} + note: |- + C6H5O <=> CO + C5H5 2.51E+11 0.0 43900.0 ! LIN + Frank et al. +- equation: C6H5O + H <=> CO + C5H6 # Reaction 422 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C6H5O + O <=> HCO + 2 C2H2 + CO # Reaction 423 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C6H5O + H (+M) <=> C6H5OH (+M) # Reaction 424 + type: falloff + low-P-rate-constant: {A: 1.0e+94, b: -21.84, Ea: 1.388e+04} + high-P-rate-constant: {A: 2.5e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.043, T3: 304.2, T1: 6.0e+04, T2: 5896.4} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: (He et al.) +- equation: C6H5OH + H <=> C6H5O + H2 # Reaction 425 + rate-constant: {A: 1.15e+14, b: 0.0, Ea: 1.24e+04} + note: |- + (HW, RRKM needs exam) + LIN +- equation: C6H5OH + O <=> C6H5O + OH # Reaction 426 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 7352.0} + note: Brezinski +- equation: C6H5OH + OH <=> C6H5O + H2O # Reaction 427 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} + note: LIN +- equation: C5H5 + H (+M) <=> C5H6 (+M) # Reaction 428 + type: falloff + low-P-rate-constant: {A: 4.4e+80, b: -18.28, Ea: 1.2994e+04} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.068, T3: 400.7, T1: 4135.8, T2: 5501.9} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: (est. EBG) +- equation: C5H5 + O <=> n-C4H5 + CO # Reaction 429 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + (HW, RRKM) + Brezinsky +- equation: C5H5 + OH <=> C5H4OH + H # Reaction 430 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: Est. +- equation: C5H5 + HO2 <=> C5H5O + OH # Reaction 431 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Brezinsky +- equation: C5H6 + H <=> C5H5 + H2 # Reaction 432 + rate-constant: {A: 2.2e+08, b: 1.77, Ea: 3000.0} + note: Brezinsky +- equation: C5H6 + O <=> C5H5 + OH # Reaction 433 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 3080.0} + note: Brezinsky +- equation: C5H6 + OH <=> C5H5 + H2O # Reaction 434 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} + note: Brezinsky +- equation: C5H5O <=> n-C4H5 + CO # Reaction 435 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: 4.39e+04} + note: Brezinsky +- equation: C5H5O + H <=> CH2O + 2 C2H2 # Reaction 436 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C5H5O + O <=> CO2 + n-C4H5 # Reaction 437 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C5H4OH <=> C5H4O + H # Reaction 438 + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 4.8e+04} + note: Brezinsky +- equation: C5H4OH + H <=> CH2O + 2 C2H2 # Reaction 439 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C5H4OH + O <=> CO2 + n-C4H5 # Reaction 440 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est. +- equation: C5H4O <=> CO + C2H2 + C2H2 # Reaction 441 + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 7.8e+04} + note: Brezinsky +- equation: C5H4O + O <=> CO2 + 2 C2H2 # Reaction 442 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: Est +- equation: aC3H5 + CH3 (+M) <=> C4H81 (+M) # Reaction 443 + type: falloff + low-P-rate-constant: {A: 3.51e+60, b: -12.97, Ea: 6000.0} + high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.3} + Troe: {A: 0.896, T3: 6.0e+04, T1: 1606.0, T2: 6118.4} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: TS5 300CM-1 +- equation: C4H81 + H <=> C2H4 + C2H5 # Reaction 444 + rate-constant: {A: 1.6e+22, b: -2.39, Ea: 1.118e+04} + note: |2- + Reactions of 1-butene + C4H81+H <=> C2H4+C2H5 17.6E+16 -1.05 6461.0 ! <=>(C3H6+H) TS5 0.1 atm*2 + <=>(C3H6+H) TS5 1 atm*2 +- equation: C4H81 + H <=> C3H6 + CH3 # Reaction 445 + rate-constant: {A: 3.2e+22, b: -2.39, Ea: 1.118e+04} + note: |- + C4H81+H <=> C2H4+C2H5 6.60E+24 -3.04 15610.0 ! <=>(C3H6+H) TS5 10 atm*2 + <=>(C4H81+H)*2 +- equation: C4H81 + H <=> C4H7 + H2 # Reaction 446 + rate-constant: {A: 6.5e+05, b: 2.54, Ea: 6756.0} + note: <=>(C3H8+H)/2 TS5 k(a) +- equation: C4H81 + O <=> nC3H7 + HCO # Reaction 447 + rate-constant: {A: 3.3e+08, b: 1.45, Ea: -402.0} + note: Refit to Fontijn kadd +- equation: C4H81 + O <=> C4H7 + OH # Reaction 448 + duplicate: true + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5760.0} + note: Fontijn +- equation: C4H81 + O <=> C4H7 + OH # Reaction 449 + duplicate: true + rate-constant: {A: 2.6e+13, b: 0.0, Ea: 4470.0} + note: Fontijn +- equation: C4H81 + OH <=> C4H7 + H2O # Reaction 450 + rate-constant: {A: 700.0, b: 2.66, Ea: 527.0} + note: <=>(C3H8+OH)/2 TS5 +- equation: C4H81 + O2 <=> C4H7 + HO2 # Reaction 451 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.093e+04} + note: <=>(C3H8+O2)/2 TS5 +- equation: C4H81 + HO2 <=> C4H7 + H2O2 # Reaction 452 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.49e+04} + note: |- + C4H81+HO2 <=> C4H7+H2O2 2.40E+04 2.55 16490.0 ! <=>(C3H8+HO2)/2 TS3 + Walker 77 (/2) +- equation: C4H81 + CH3 <=> C4H7 + CH4 # Reaction 453 + rate-constant: {A: 0.45, b: 3.65, Ea: 7153.0} + note: <=>(C3H8+CH3)/2 TS5 k(c) +- equation: C4H7 <=> C4H6 + H # Reaction 454 + rate-constant: {A: 2.28e+52, b: -12.01, Ea: 5.123e+04} + note: |2- + Reactions of 1-buten-3-yl + C4H7 <=> C4H6+H 1.55E+56 -13.46 50860.0 ! HW 0.1 atm & + HW 1 atm +- equation: C4H7 + H (+M) <=> C4H81 (+M) # Reaction 455 + type: falloff + low-P-rate-constant: {A: 3.01e+48, b: -9.32, Ea: 5833.6} + high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.498, T3: 1314.0, T1: 1314.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} + note: |- + C4H7 <=> C4H6+H 2.25E+44 -9.39 49150.0 ! HW 10 atm + <=>(nC3H7+H) TS3 600 cm-1 +- equation: C4H7 + H <=> CH3 + aC3H5 # Reaction 456 + rate-constant: {A: 2.0e+21, b: -2.0, Ea: 1.1e+04} + note: Estimated +- equation: C4H7 + H <=> C4H6 + H2 # Reaction 457 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: <=>(nC3H7+H) TS3 +- equation: C4H7 + O2 <=> C4H6 + HO2 # Reaction 458 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} + note: Estimated +- equation: C4H7 + HO2 <=> CH2O + OH + aC3H5 # Reaction 459 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: <=>(nC3H7+HO2) TS3 +- equation: C4H7 + HCO <=> C4H81 + CO # Reaction 460 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: <=>(nC3H7+HCO) TS3 +- equation: C4H7 + CH3 <=> C4H6 + CH4 # Reaction 461 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: <=>(nC3H7+CH3) +- equation: C2H3 + C2H4 <=> C4H7 # Reaction 462 + rate-constant: {A: 7.93e+38, b: -8.47, Ea: 1.422e+04} + note: |2- + Recombination reactions of C1 and C2 species + C2H3+C2H4 <=> C4H7 1.21E+05 2.33 3680.0 ! HW inf & + C2H3+C2H4 <=> C4H7 1.23E+35 -7.76 9930.0 ! HW 0.1 atm + HW 1 atm +- equation: C2H3 + C2H5 (+M) <=> C4H81 (+M) # Reaction 463 + type: falloff + low-P-rate-constant: {A: 1.55e+56, b: -11.79, Ea: 8984.5} + high-P-rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.198, T3: 2277.9, T1: 6.0e+04, T2: 5723.2} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7, C2H4: 3.0, pC3H4: 4.0, C3H6: 4.0, C3H8: 4.0} + note: |- + C2H3+C2H4 <=> C4H7 2.99E+36 -7.40 15480.0 ! HW 10 atm + TS1 450cm-1 + kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation + ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 + Fc: assumed equal to Fc(CH3+C2H5) + PW Pitz and Westbrook + HW Wang RRKM calcl + CEC EC compilation + TS1 Tsang, methane compilation + TS3 Tsang, propane compilation + TS4 Tsang, isobutane compilation + TS5 Tsang, propene compilation + TW Tsang, W. and Walker, J. A. J. Phys. Chem. 96:8378-8384 (1992). + CW Cohen, N. and Westberg, K. R., Int. J. Chem. Kinet. 18:99 (1986) + C Cohen, N. Int. J. Chem. Kinet. 23:397-417 (1991) + KP Kerr and Parsonage 1972 review + Cvetanovic Cvetanovic, R.J. J. Phys. Chem. Ref. Data 16:261, 1987. diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/mixtureZ66_C3H8.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_Z66.yaml similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/mixtureZ66_C3H8.yaml rename to Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Propane_Z66.yaml diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/nHeptane_Chalmers.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/nHeptane_Chalmers.yaml new file mode 100644 index 00000000000..02cf8ab33f1 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/nHeptane_Chalmers.yaml @@ -0,0 +1,1284 @@ +generator: ck2yaml +input-files: [nHeptane_Chalmers_kinetics.dat, nHeptane_Chalmers_thermo.dat, + nHeptane_Chalmers_transport.dat] +cantera-version: 3.0.0 +date: Wed, 14 Aug 2024 13:08:31 -0400 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C7H16, O2, N2, CO2, H2O, CO, H2, OH, CH4, C2H2, C2H4, H2O2, + HO2, H, O, CH3, CH3O, CH2, CH2O, CH3O2, CH4O2, HCO, C7H15-1, C7H15-2, + C7H15O2, C7H14O2H, C7H14O2HO2, C7KET12, C6H12, C5H11CHO, C5H11CO, C5H11, + C4H9, C3H7, C3H6, C3H5, C3H4, C2H3, C2H5, C2H6, NO, N] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: C7H16 + composition: {H: 16, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-7.0544458, 0.12753972, -1.6054329e-04, 1.3235095e-07, -4.6259016e-11, + -2.5057787e+04, 59.645967] + - [16.434757, 0.043117196, -1.6082458e-05, 2.7400381e-09, -1.7561677e-13, + -3.1303292e+04, -58.736808] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 459.6 + diameter: 6.253 + rotational-relaxation: 1.0 + note: TCPC +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13, + -1005.249, 6.034738] + - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15, + -1233.93, 3.189166] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, + -1020.9, 3.950372] + - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO2 + composition: {O: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.275725, 9.922072e-03, -1.040911e-05, 6.866687e-09, -2.11728e-12, + -4.837314e+04, 10.18849] + - [4.453623, 3.140169e-03, -1.278411e-06, 2.393997e-10, -1.669033e-14, + -4.896696e+04, -0.9553959] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, + -3.020811e+04, 2.590233] + - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, + -2.989921e+04, 6.862817] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: CO + composition: {O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.262452, 1.511941e-03, -3.881755e-06, 5.581944e-09, -2.474951e-12, + -1.431054e+04, 4.848897] + - [3.025078, 1.442689e-03, -5.630828e-07, 1.018581e-10, -6.910952e-15, + -1.426835e+04, 6.108218] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, + -1012.521, -3.294094] + - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, + -835.034, -1.35511] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.637266, 1.85091e-04, -1.676165e-06, 2.387203e-09, -8.431442e-13, + 3606.782, 1.35886] + - [2.88273, 1.013974e-03, -2.276877e-07, 2.174684e-11, -5.126305e-16, + 3886.888, 5.595712] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: CH4 + composition: {H: 4, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.7787415, 0.01747668, -2.783409e-05, 3.049708e-08, -1.223931e-11, + -9825.229, 13.72219] + - [1.683479, 0.01023724, -3.875129e-06, 6.785585e-10, -4.503423e-14, + -1.008079e+04, 9.623395] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: C2H2 + composition: {H: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.013562, 0.01519045, -1.616319e-05, 9.078992e-09, -1.912746e-12, + 2.612444e+04, 8.805378] + - [4.43677, 5.376039e-03, -1.912817e-06, 3.286379e-10, -2.15671e-14, + 2.566766e+04, -2.800338] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 265.3 + diameter: 3.721 + rotational-relaxation: 2.5 + note: NMM +- name: C2H4 + composition: {H: 4, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.861488, 0.02796163, -3.388677e-05, 2.785152e-08, -9.737879e-12, + 5573.046, 24.21149] + - [3.528419, 0.01148518, -4.418385e-06, 7.844601e-10, -5.266848e-14, + 4428.289, 2.230389] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 238.4 + diameter: 3.496 + rotational-relaxation: 1.5 + note: NMM +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12, + -1.766315e+04, 6.785363] + - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14, + -1.800696e+04, 0.501137] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.979963, 4.996697e-03, -3.790997e-06, 2.354192e-09, -8.089024e-13, + 176.2274, 9.222724] + - [4.072191, 2.131296e-03, -5.308145e-07, 6.112269e-11, -2.841165e-15, + -157.9727, 3.476029] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + note: '0' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, + 2.914764e+04, 2.963995] + - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, + 2.92308e+04, 4.920308] + note: '0' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: CH3 + composition: {H: 3, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.430443, 0.0111241, -1.68022e-05, 1.621829e-08, -5.864953e-12, 1.642378e+04, + 6.789794] + - [2.844052, 6.137974e-03, -2.230345e-06, 3.785161e-10, -2.452159e-14, + 1.643781e+04, 5.452697] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH3O + composition: {H: 3, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.075611e-12, + 978.6011, 13.15218] + - [3.7708, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, + 127.8325, 2.929575] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH2 + composition: {H: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 4000.0] + data: + - [3.762237, 1.159819e-03, 2.489585e-07, 8.800836e-10, -7.332435e-13, + 4.536791e+04, 1.712578] + - [3.636408, 1.933057e-03, -1.687016e-07, -1.009899e-10, 1.808256e-14, + 4.534134e+04, 2.156561] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH2O + composition: {H: 2, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.652731, 0.01263144, -1.888168e-05, 2.050031e-08, -8.413237e-12, + -1.48654e+04, 13.78482] + - [2.995606, 6.681321e-03, -2.628955e-06, 4.737153e-10, -3.212517e-14, + -1.532037e+04, 6.912572] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 +- name: CH3O2 + composition: {H: 3, O: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.4610404, 0.015896773, -1.8067494e-05, 1.6099614e-08, -5.9815163e-12, + 556.5281, 9.7056424] + - [4.844192, 9.5058532e-03, -3.4906453e-06, 5.8606957e-10, -3.7052155e-14, + 199.38015, 2.9387307] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: WJP +- name: CH4O2 + composition: {H: 4, O: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.7265498, 7.5185185e-03, 2.3597043e-05, -3.5269451e-08, 1.4275761e-11, + -1.8398201e+04, 6.5244336] + - [6.8690793, 0.010084088, -3.6651595e-06, 5.9630268e-10, -3.5889416e-14, + -1.9840223e+04, -12.495199] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: WJP +- name: HCO + composition: {H: 1, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.89833, 6.199147e-03, -9.623084e-06, 1.089825e-08, -4.574885e-12, + 4159.922, 8.983614] + - [3.557271, 3.345573e-03, -1.335006e-06, 2.470573e-10, -1.713851e-14, + 3916.324, 5.552299] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 +- name: C7H15-1 + composition: {H: 15, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-5.9601227, 0.12061814, -1.5198627e-04, 1.2518383e-07, -4.3713674e-11, + -478.8412, 57.563446] + - [16.341273, 0.040504853, -1.5115407e-05, 2.5763724e-09, -1.6518949e-13, + -6405.048, -54.829251] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 459.6 + diameter: 6.253 + rotational-relaxation: 1.0 + note: WJP +- name: C7H15-2 + composition: {H: 15, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.1022104, 0.11981984, -1.5405861e-04, 1.3116536e-07, -4.6972056e-11, + -1726.6379, 59.169686] + - [16.195484, 0.040221378, -1.4945974e-05, 2.5446864e-09, -1.6325122e-13, + -7802.5741, -53.643836] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 459.6 + diameter: 6.253 + rotational-relaxation: 1.0 + note: WJP +- name: C7H15O2 + composition: {H: 15, O: 2, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-3.2918462, 0.12468355, -1.5706608e-04, 1.2988994e-07, -4.5403987e-11, + -1.9334978e+04, 49.081375] + - [18.816026, 0.043848158, -1.649669e-05, 2.8258307e-09, -1.817566e-13, + -2.516004e+04, -62.034558] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 561.0 + diameter: 6.317 + dipole: 1.7 + rotational-relaxation: 1.0 +- name: C7H14O2H + composition: {H: 15, O: 2, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-10.783715, 0.17927439, -2.928646e-04, 2.7252684e-07, -9.8689932e-11, + -1.2397066e+04, 83.051853] + - [23.604336, 0.037339738, -1.3612886e-05, 2.2751613e-09, -1.4336812e-13, + -2.1048089e+04, -86.736342] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 561.0 + diameter: 6.317 + dipole: 1.7 + rotational-relaxation: 1.0 +- name: C7H14O2HO2 + composition: {H: 15, O: 4, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-11.361659, 0.20453322, -3.3902355e-04, 3.1483133e-07, -1.1354338e-10, + -3.1772524e+04, 86.350384] + - [28.473357, 0.039288553, -1.4654273e-05, 2.4866952e-09, -1.5838018e-13, + -4.1699144e+04, -109.99151] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 600.6 + diameter: 7.229 + dipole: 1.8 + rotational-relaxation: 1.0 +- name: C7KET12 + composition: {H: 14, O: 3, C: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-12.27188, 0.1940483, -3.1242859e-04, 2.8031483e-07, -9.8677516e-11, + -4.5606687e+04, 87.210734] + - [26.382377, 0.035723767, -1.320576e-05, 2.2257621e-09, -1.409922e-13, + -5.5024655e+04, -103.02807] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 581.3 + diameter: 6.506 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 1C8H17OH WJP +- name: C6H12 + composition: {H: 12, C: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-11.377954, 0.14227715, -2.2990328e-04, 2.1091061e-07, -7.5434596e-11, + -6406.6516, 77.332987] + - [15.213025, 0.03067991, -1.1163843e-05, 1.8595311e-09, -1.1669696e-13, + -1.2912968e+04, -53.269251] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 485.857 + diameter: 5.328 + note: FLAMEMASTER +- name: C5H11CHO + composition: {H: 12, O: 1, C: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-9.4654431, 0.14486955, -2.3937517e-04, 2.2348944e-07, -8.0714409e-11, + -3.1859136e+04, 70.274384] + - [17.056251, 0.031448165, -1.1504415e-05, 1.9253079e-09, -1.2134162e-13, + -3.8354637e+04, -59.738538] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 498.6 + diameter: 6.009 + dipole: 2.0 + rotational-relaxation: 1.0 + note: C2H5COC3H7-N WJP +- name: C5H11CO + composition: {H: 11, O: 1, C: 6} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-7.9979694, 0.13505272, -2.2356638e-04, 2.0889279e-07, -7.5485227e-11, + -1.3394778e+04, 64.827769] + - [16.831476, 0.029028146, -1.063272e-05, 1.781427e-09, -1.1238685e-13, + -1.9486547e+04, -56.936301] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 498.6 + diameter: 6.009 + dipole: 2.0 + rotational-relaxation: 1.0 + note: C2H5COC3H7-N WJP +- name: C5H11 + composition: {H: 11, C: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.26243123, 0.058569897, -4.0074923e-05, 2.0523362e-08, -6.6723901e-12, + -2212.2139, 30.345425] + - [10.652565, 0.03139024, -1.1930198e-05, 2.1128988e-09, -1.419911e-13, + -5622.4204, -27.441179] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 440.735 + diameter: 5.041 + note: FLAMEMASTER +- name: C4H9 + composition: {H: 9, C: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.5488524, 0.017874764, 5.0078283e-05, -7.9447507e-08, 3.3580235e-11, + 4740.1159, 11.184938] + - [9.4304061, 0.023427135, -8.5359918e-06, 1.3974835e-09, -8.4405746e-14, + 2142.1486, -24.220799] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 352.0 + diameter: 5.24 + rotational-relaxation: 1.0 + note: NMM +- name: C3H7 + composition: {H: 7, C: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0515518, 0.02599198, 2.380054e-06, -1.9609569e-08, 9.373247e-12, + 1.0631863e+04, 21.122559] + - [7.7026987, 0.016044203, -5.283322e-06, 7.629859e-10, -3.9392284e-14, + 8298.4336, -15.48018] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 303.4 + diameter: 4.81 + rotational-relaxation: 1.0 + note: NMM +- name: C3H6 + composition: {H: 6, C: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.7698528, 0.044657636, -5.5872022e-05, 4.7264463e-08, -1.6863124e-11, + 1291.7206, 30.980772] + - [5.8127125, 0.016884791, -6.27912e-06, 1.0669344e-09, -6.821733e-14, + -744.98846, -7.2208897] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 307.8 + diameter: 4.14 + rotational-relaxation: 1.0 + note: NMM +- name: C3H5 + composition: {H: 5, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.7879469, 9.4841433e-03, 2.4234337e-05, -3.6560401e-08, 1.4859236e-11, + 1.8626122e+04, 7.828225] + - [6.5476113, 0.013315225, -4.783331e-06, 7.7194981e-10, -4.6193081e-14, + 1.7271471e+04, -9.2748684] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 316.0 + diameter: 4.22 + rotational-relaxation: 1.0 +- name: C3H4 + composition: {H: 4, C: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.6130749, 0.012122337, 1.854054e-05, -3.4525847e-08, 1.5335339e-11, + 2.1541564e+04, 10.250332] + - [6.3169487, 0.011133626, -3.9628902e-06, 6.3563377e-10, -3.7874989e-14, + 2.0117462e+04, -10.971886] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 324.8 + diameter: 4.29 + rotational-relaxation: 1.0 +- name: C2H3 + composition: {H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.459276, 7.371476e-03, 2.109873e-06, -1.321642e-09, -1.184784e-12, + 3.335225e+04, 11.5562] + - [5.933468, 4.017746e-03, -3.96674e-07, -1.441267e-10, 2.378644e-14, + 3.185435e+04, -8.530313] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 265.3 + diameter: 3.721 + rotational-relaxation: 1.0 + note: NMM +- name: C2H5 + composition: {H: 5, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.690702, 8.719133e-03, 4.419839e-06, 9.338703e-10, -3.927773e-12, + 1.28704e+04, 12.1382] + - [7.19048, 6.484077e-03, -6.428065e-07, -2.347879e-10, 3.880877e-14, + 1.067455e+04, -14.78089] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 + note: NMM +- name: C2H6 + composition: {H: 6, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 4000.0] + data: + - [1.462539, 0.01549467, 5.780507e-06, -1.257832e-08, 4.586267e-12, + -1.123918e+04, 14.43229] + - [4.825938, 0.01384043, -4.557259e-06, 6.724967e-10, -3.598161e-14, + -1.271779e+04, -5.239507] + note: '0' + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 + note: NMM +- name: NO + composition: {O: 1, N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.376542, 1.253063e-03, -3.302751e-06, 5.21781e-09, -2.446263e-12, + 9817.961, 5.82959] + - [3.245435, 1.269138e-03, -5.01589e-07, 9.169283e-11, -6.275419e-15, + 9800.84, 6.417294] + note: '0' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: N + composition: {N: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.503071, -2.180018e-05, 5.420529e-08, -5.64756e-11, 2.099904e-14, + 5.60989e+04, 4.167566] + - [2.450268, 1.066146e-04, -7.465337e-08, 1.879652e-11, -1.025984e-15, + 5.611604e+04, 4.448758] + note: '0' + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' + +reactions: +- equation: C7H16 + H <=> C7H15-1 + H2 # Reaction 1 + rate-constant: {A: 5.6e+07, b: 2.0, Ea: 7667.0} +- equation: C7H16 + H <=> C7H15-2 + H2 # Reaction 2 + rate-constant: {A: 4.38e+07, b: 2.0, Ea: 4750.0} +- equation: C7H16 + OH <=> C7H15-1 + H2O # Reaction 3 + rate-constant: {A: 8.61e+09, b: 1.1, Ea: 1815.0} +- equation: C7H16 + OH <=> C7H15-2 + H2O # Reaction 4 + rate-constant: {A: 4.5e+09, b: 1.3, Ea: 690.5} +- equation: C7H16 + HO2 <=> C7H15-1 + H2O2 # Reaction 5 + rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.93e+04} +- equation: C7H16 + HO2 <=> C7H15-2 + H2O2 # Reaction 6 + rate-constant: {A: 1.65e+13, b: 0.0, Ea: 1.695e+04} +- equation: C7H16 + O2 <=> C7H15-1 + HO2 # Reaction 7 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.881e+04} +- equation: C7H16 + O2 <=> C7H15-2 + HO2 # Reaction 8 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 4.738e+04} +- equation: C7H15-1 + O2 <=> C7H15O2 # Reaction 9 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C7H15-2 + O2 <=> C7H15O2 # Reaction 10 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C7H15O2 <=> C7H14O2H # Reaction 11 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2.038e+04} +- equation: C7H14O2H + O2 <=> C7H14O2HO2 # Reaction 12 + rate-constant: {A: 4.6e+11, b: 0.0, Ea: 0.0} +- equation: C7H14O2HO2 <=> C7KET12 + OH # Reaction 13 + rate-constant: {A: 1.0e+09, b: 0.0, Ea: 7480.0} +- equation: C7KET12 <=> C5H11CHO + CH2O + O # Reaction 14 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.11e+04} + note: '16' +- equation: C5H11CHO + O2 <=> C5H11CO + HO2 # Reaction 15 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.22e+04} +- equation: C5H11CHO + OH <=> C5H11CO + H2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H11CHO + H <=> C5H11CO + H2 # Reaction 17 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.0} +- equation: C5H11CHO + O <=> C5H11CO + OH # Reaction 18 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1790.0} +- equation: C5H11CHO + HO2 <=> C5H11CO + H2O2 # Reaction 19 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} +- equation: C5H11CHO + CH3 <=> C5H11CO + CH4 # Reaction 20 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} +- equation: C5H11CHO + CH3O2 <=> C5H11CO + CH4O2 # Reaction 21 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C5H11CO <=> C5H11 + CO # Reaction 22 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} +- equation: C5H11 <=> C2H4 + C3H7 # Reaction 23 + rate-constant: {A: 3.2e+13, b: 0.0, Ea: 2.83e+04} +- equation: C7H15-1 <=> C2H4 + C5H11 # Reaction 24 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.881e+04} +- equation: C7H15-2 <=> C4H9 + C3H6 # Reaction 25 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 2.81e+04} +- equation: C7H15-1 <=> C7H15-2 # Reaction 26 + rate-constant: {A: 3.6e+16, b: 0.0, Ea: 8.07e+04} +- equation: C4H9 <=> C2H5 + C2H4 # Reaction 27 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.881e+04} +- equation: C3H7 <=> C2H4 + CH3 # Reaction 28 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 3.095e+04} +- equation: C3H7 <=> C3H6 + H # Reaction 29 + rate-constant: {A: 1.25e+14, b: 0.0, Ea: 3.69e+04} +- equation: C3H7 + O2 <=> C3H6 + HO2 # Reaction 30 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 4980.0} +- equation: C3H6 <=> C2H3 + CH3 # Reaction 31 + rate-constant: {A: 3.15e+15, b: 0.0, Ea: 8.55e+04} +- equation: C3H6 + H <=> C3H5 + H2 # Reaction 32 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.0} +- equation: C3H6 + CH3 <=> C3H5 + CH4 # Reaction 33 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 8480.0} +- equation: C3H5 <=> C3H4 + H # Reaction 34 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.976e+04} +- equation: C3H5 + H <=> C3H4 + H2 # Reaction 35 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H5 + O2 <=> C3H4 + HO2 # Reaction 36 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 1.0e+04} +- equation: C3H4 + OH <=> C2H3 + CH2O # Reaction 37 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H4 + OH <=> C2H4 + HCO # Reaction 38 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + CO <=> CH3 + CO2 # Reaction 39 + rate-constant: {A: 1.57e+14, b: 0.0, Ea: 1.18e+04} + note: |- + C2H5 + O = CH3HCO + H 5.300E+13 0.0 0.0! 23 + C2H4 + HO2 = HCOOCH3 + H 4.040E+09 0.0 -840. ! 24 + C2H4 + HO2 = CH3HCO + OH 2.200E+13 0.0 17200.0! 25 + C2H4 + CH3O = CH3HCO + CH3 3.000E+13 0.0 14500.0 ! 26 + C2H4 + CH3O2 = CH3HCO + CH3O 7.000E+13 0.0 14500.0 ! 27 + C2H3 + OH = CH3HCO 3.000E+13 0.0 0.0! 28 + CH3HCO = CH3 + HCO 7.080E+15 0.00 81760. ! 28 + CH3HCO = CH3CO + H 5.000E+14 0.00 87860. ! 29 + CH3HCO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. ! 30 + CH3HCO + H = CH3CO + H2 4.100E+13 0.00 4200. ! 31 + CH3HCO + OH = CH3CO + H2O 1.000E+13 0.00 0. ! 32 + CH3HCO + O = CH3CO + OH 5.800E+12 0.00 1790. ! 33 + CH3HCO + CH3 = CH3CO + CH4 1.700E+12 0.0 8440.0! 34 + CH3HCO + CH2 = CH3CO + CH3 1.660E+12 0.0 3510. ! 35 + CH3HCO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. ! 36 + CH3HCO + CH3O2 = CH3CO + CH4O2 1.150E+11 0.0 10000.0! 37 + CH3CO + O = CH3 + CO2 1.000E+13 0.00 0. ! 38 + CH3CO + H = CH3 + HCO 1.000E+14 0.0 0. ! 39 + CH3CO + OH = CH3 + CO + OH 3.000E+13 0.0 0. ! 40 + CH3CO + HO2 = CH3 + CO2 + OH 3.000E+13 0.0 0. ! 42 + CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. ! 43 + HCOOCH3 = HCO + CH3O 3.200E+09 1.60 51800. ! 44 + HCOOCH3 = CO2 + CH4 2.950E+09 0.00 24500. ! 45 + HCOOCH3 + O = COOCH3 + OH 5.300E+11 0.60 1470. ! 46 + HCOOCH3 + H = COOCH3 + H2 1.600E+08 1.60 1000. ! 47 + HCOOCH3 + OH = COOCH3 + H2O 1.200E+09 1.30 -150. ! 48 + HCOOCH3 + HO2 = COOCH3 + H2O2 4.000E+12 0.00 6100. ! 49 + HCOOCH3 + CH3 = COOCH3 + CH4 1.000E-02 4.50 1800. ! 50 + COOCH3 = CH3 + CO2 8.730E+42 -8.62 22400. ! 51 + CGS 52 +- equation: CH3O + M <=> CH2O + H + M # Reaction 40 + type: three-body + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} + note: CGS 53 +- equation: CH3O + H <=> CH2O + H2 # Reaction 41 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: CGS 54 +- equation: CH3O + OH <=> CH2O + H2O # Reaction 42 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: CGS 55 +- equation: CH3O + O <=> CH2O + OH # Reaction 43 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: CGS 56 +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 44 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 2600.0} + note: CGS 57 10 +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 45 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: CGS 58 +- equation: CH3 + O2 <=> CH3O + O # Reaction 46 + rate-constant: {A: 4.67e+13, b: 0.0, Ea: 3.0e+04} + note: CGS 59 +- equation: CH3 + O2 <=> CH2O + OH # Reaction 47 + rate-constant: {A: 3.8e+11, b: 0.0, Ea: 9000.0} + note: CGS 60 4.8 9000 +- equation: CH3 + O2 <=> CH3O2 # Reaction 48 + rate-constant: {A: 3.02e+59, b: -15.0, Ea: 1.7204e+04} + note: CGS 61 3.02 +- equation: CH3O2 + HO2 <=> CH4O2 + O2 # Reaction 49 + rate-constant: {A: 4.63e+11, b: 0.0, Ea: -2583.0} + note: CGS 24 +- equation: CH3O2 + CH4 <=> CH4O2 + CH3 # Reaction 50 + rate-constant: {A: 1.81e+11, b: 0.0, Ea: 1.848e+04} + note: CGS 25 +- equation: CH3O2 + CH3 <=> CH3O + CH3O # Reaction 51 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: CGS 26 2.410E+13 +- equation: CH3O2 + O <=> CH3O + O2 # Reaction 52 + rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} + note: CGS 27 +- equation: CH3O2 + H <=> CH3O + OH # Reaction 53 + rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} + note: CGS 28 +- equation: CH3O2 + CH2O <=> CH4O2 + HCO # Reaction 54 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.1665e+04} + note: CGS 29 +- equation: CH3O2 + C2H6 <=> CH4O2 + C2H5 # Reaction 55 + rate-constant: {A: 2.95e+11, b: 0.0, Ea: 1.4944e+04} + note: CGS 30 +- equation: CH3O2 + CH3O2 <=> CH3O + CH3O + O2 # Reaction 56 + rate-constant: {A: 2.8e+11, b: 0.0, Ea: -780.0} + note: CGS 31 11 +- equation: CH3O2 + H2O2 <=> CH4O2 + HO2 # Reaction 57 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} + note: CGS 32 +- equation: CH4O2 <=> CH3O + OH # Reaction 58 + rate-constant: {A: 3.0e+16, b: 0.0, Ea: 4.292e+04} + note: CGS 33 6.000E+16 +- equation: CH3O2 + C2H4 <=> C2H3 + CH4O2 # Reaction 59 + rate-constant: {A: 7.1e+11, b: 0.0, Ea: 1.711e+04} + note: CGS 34 +- equation: CH4O2 + OH <=> CH3O2 + H2O # Reaction 60 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -258.0} + note: CGS 35 ! 8.2 +- equation: CH4O2 + O <=> CH3O2 + OH # Reaction 61 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4750.0} +- equation: CH3 + O <=> CH2O + H # Reaction 62 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} + note: CGS 36 +- equation: CH3 + OH <=> CH2 + H2O # Reaction 63 + rate-constant: {A: 7.5e+06, b: 2.0, Ea: 5000.0} + note: CGS 37 +- equation: CH3 + OH <=> CH2O + H2 # Reaction 64 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} + note: CGS 38 +- equation: CH3O + H <=> CH3 + OH # Reaction 65 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: CGS 39 +- equation: CO + O + M <=> CO2 + M # Reaction 66 + type: three-body + rate-constant: {A: 6.17e+14, b: 0.0, Ea: 3000.0} + note: CGS 40 +- equation: CO + OH <=> CO2 + H # Reaction 67 + rate-constant: {A: 3.51e+07, b: 1.3, Ea: -758.0} + note: CGS 41 +- equation: CO + O2 <=> CO2 + O # Reaction 68 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 4.1e+04} + note: CGS 42 +- equation: HO2 + CO <=> CO2 + OH # Reaction 69 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 2.293e+04} + note: CGS 43 +- equation: H2 + O2 <=> OH + OH # Reaction 70 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 4.778e+04} + note: CGS 44 +- equation: H2 + OH <=> H2O + H # Reaction 71 + rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626.0} + note: CGS 45 +- equation: O + OH <=> O2 + H # Reaction 72 + rate-constant: {A: 4.0e+14, b: -0.5, Ea: 0.0} + note: CGS 46 +- equation: O + H2 <=> OH + H # Reaction 73 + rate-constant: {A: 5.06e+04, b: 2.67, Ea: 6290.0} + note: CGS 47 +- equation: H + HO2 <=> O + H2O # Reaction 74 + rate-constant: {A: 3.1e+10, b: 0.0, Ea: 3590.0} + note: CGS 48 +- equation: O + OH + M <=> HO2 + M # Reaction 75 + type: three-body + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 0.0} + efficiencies: {H2O: 21.0, CO2: 5.0, H2: 3.3, CO: 2.0} + note: CGS 49 +- equation: H + O2 + M <=> HO2 + M # Reaction 76 + type: three-body + rate-constant: {A: 3.6e+17, b: -0.72, Ea: 0.0} + efficiencies: {H2O: 21.0, CO2: 5.0, H2: 3.3, CO: 2.0} + note: CGS 50 +- equation: OH + HO2 <=> H2O + O2 # Reaction 77 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 0.0} + note: CGS 51 +- equation: H + HO2 <=> OH + OH # Reaction 78 + rate-constant: {A: 1.7e+14, b: 0.0, Ea: 875.0} + note: CGS 52 +- equation: O + HO2 <=> O2 + OH # Reaction 79 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 1073.0} + note: CGS 53 +- equation: OH + OH <=> O + H2O # Reaction 80 + rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0.0} + note: CGS 54 +- equation: H + H + M <=> H2 + M # Reaction 81 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CO2: 0.0} + note: CGS 55 +- equation: H + H + H2 <=> H2 + H2 # Reaction 82 + rate-constant: {A: 9.2e+16, b: -0.6, Ea: 0.0} + note: CGS 56 +- equation: H + H + H2O <=> H2 + H2O # Reaction 83 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} + note: CGS 57 +- equation: H + H + CO2 <=> H2 + CO2 # Reaction 84 + rate-constant: {A: 5.49e+20, b: -2.0, Ea: 0.0} + note: CGS 58 +- equation: H + OH + M <=> H2O + M # Reaction 85 + type: three-body + rate-constant: {A: 1.6e+22, b: -2.0, Ea: 0.0} + note: CGS 59 +- equation: H + O + M <=> OH + M # Reaction 86 + type: three-body + rate-constant: {A: 6.2e+16, b: -0.6, Ea: 0.0} + note: CGS 60 +- equation: O + O + M <=> O2 + M # Reaction 87 + type: three-body + rate-constant: {A: 1.89e+13, b: 0.0, Ea: -1788.0} + note: CGS 61 +- equation: H + HO2 <=> H2 + O2 # Reaction 88 + rate-constant: {A: 1.25e+13, b: 0.0, Ea: 0.0} + note: CGS 62 +- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 89 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: CGS 63 +- equation: H2O2 + M <=> OH + OH + M # Reaction 90 + type: three-body + rate-constant: {A: 4.3e+16, b: 0.0, Ea: 4.55e+04} + efficiencies: {H2O: 21.0, CO2: 5.0, H2: 3.3, CO: 2.0} + note: CGS 64 +- equation: H2O2 + H <=> HO2 + H2 # Reaction 91 + rate-constant: {A: 1.6e+12, b: 0.0, Ea: 3800.0} + note: CGS 65 +- equation: H2O2 + OH <=> H2O + HO2 # Reaction 92 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1800.0} + note: CGS 66 +- equation: H2O2 + H <=> H2O + OH # Reaction 93 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3590.0} + note: CGS +- equation: H2O2 + O <=> H2O + O2 # Reaction 94 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 4260.0} + note: CGS +- equation: H2O2 + O <=> OH + HO2 # Reaction 95 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5900.0} + note: CGS +- equation: H2 + HO2 <=> H2O + OH # Reaction 96 + rate-constant: {A: 6.5e+11, b: 0.0, Ea: 1.88e+04} + note: CGS +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 97 + rate-constant: {A: 6.2e+13, b: 0.0, Ea: 3.9e+04} + note: |- + CO2 + N = NO + CO 1.900E+11 0.00 3400. !CGS 67 + N2O + O = N2 + O2 1.400E+12 0.00 10810. !CGS 68 + N2O + O = NO + NO 2.900E+13 0.00 23150. !CGS 69 + N2O + H = N2 + OH 4.400E+14 0.00 18880. !CGS 70 + N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !CGS + N2O + M = N2 + O + M 1.300E+11 0.00 59620. !CGS + N + NO = N2 + O 3.270E+12 0.30 0. !CGS + N + O2 = NO + O 6.400E+09 1.00 6280. !CGS + N + OH = NO + H 7.333E+13 0.00 1120. !CGS + CGS +- equation: CH2O + O <=> HCO + OH # Reaction 98 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 3080.0} + note: CGS +- equation: CH2O + H <=> HCO + H2 # Reaction 99 + rate-constant: {A: 2.19e+08, b: 1.8, Ea: 3000.0} + note: CGS +- equation: CH2O + OH <=> HCO + H2O # Reaction 100 + rate-constant: {A: 2.43e+10, b: 1.2, Ea: -447.0} + note: CGS 09 +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 101 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 8000.0} + note: CGS 12 +- equation: CH2O + M <=> CO + H2 + M # Reaction 102 + type: three-body + rate-constant: {A: 6.25e+15, b: 0.0, Ea: 6.954e+04} + note: CGS +- equation: CH2O + M <=> HCO + H + M # Reaction 103 + type: three-body + rate-constant: {A: 4.0e+23, b: -1.66, Ea: 9.112e+04} + note: CGS +- equation: HCO + HCO <=> CH2O + CO # Reaction 104 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + H2 + CO = CH2O 4.300E+07 1.50 79600. !CGS + CGS +- equation: HCO + OH <=> H2O + CO # Reaction 105 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: CGS +- equation: HCO + H <=> H2 + CO # Reaction 106 + rate-constant: {A: 1.19e+13, b: 0.3, Ea: 0.0} + note: CGS +- equation: HCO + O <=> OH + CO # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: CGS +- equation: HCO + O <=> H + CO2 # Reaction 108 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: CGS +- equation: HCO + O2 <=> HO2 + CO # Reaction 109 + rate-constant: {A: 3.3e+13, b: -0.4, Ea: 0.0} + note: CGS +- equation: HCO + M <=> H + CO + M # Reaction 110 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + note: CGS +- equation: HCO + HO2 <=> CO2 + OH + H # Reaction 111 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + HCO + H + M = CH2O + M 1.000E+12 0.48 -260. !CGS + CGS +- equation: CH4 + O2 <=> CH3 + HO2 # Reaction 112 + rate-constant: {A: 7.9e+13, b: 0.0, Ea: 5.6e+04} + note: CGS +- equation: CH4 + H <=> CH3 + H2 # Reaction 113 + rate-constant: {A: 6.6e+08, b: 1.6, Ea: 1.084e+04} + note: |- + CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. !CGS + CGS +- equation: CH4 + OH <=> CH3 + H2O # Reaction 114 + rate-constant: {A: 1.6e+06, b: 2.1, Ea: 2460.0} + note: CGS +- equation: CH4 + O <=> CH3 + OH # Reaction 115 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8604.0} + note: CGS 99 +- equation: CH4 + HO2 <=> CH3 + H2O2 # Reaction 116 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.87e+04} + note: CGS 100 +- equation: CH4 + CH2 <=> CH3 + CH3 # Reaction 117 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -570.0} + note: CGS 101 +- equation: CH3 + CH2O <=> CH4 + HCO # Reaction 118 + rate-constant: {A: 5500.0, b: 2.8, Ea: 6000.0} + note: CGS 102 +- equation: CH3 + HCO <=> CH4 + CO # Reaction 119 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: CGS 103 +- equation: CH3 + H <=> CH4 # Reaction 120 + rate-constant: {A: 1.9e+36, b: -7.0, Ea: 9050.0} + note: CGS 104 +- equation: CH3 + H <=> CH2 + H2 # Reaction 121 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 1.51e+04} + note: CGS 105 +- equation: CH3 + CH3O <=> CH4 + CH2O # Reaction 122 + rate-constant: {A: 4.3e+14, b: 0.0, Ea: 0.0} + note: CGS 106 3.3 +- equation: CH3 + CH3 <=> C2H6 # Reaction 123 + rate-constant: {A: 2.7e+53, b: -12.0, Ea: 1.94e+04} + note: CGS +- equation: CH3 + CH3 <=> C2H5 + H # Reaction 124 + rate-constant: {A: 4.99e+12, b: 0.1, Ea: 1.06e+04} + note: CGS +- equation: CH2 + OH <=> CH2O + H # Reaction 125 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + note: |- + CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. !CGS + CGS 107 +- equation: CH2 + O2 <=> HCO + OH # Reaction 126 + rate-constant: {A: 4.3e+10, b: 0.0, Ea: -500.0} + note: CGS 108 +- equation: CH2 + O2 <=> CO2 + H2 # Reaction 127 + rate-constant: {A: 6.9e+11, b: 0.0, Ea: 500.0} + note: CGS 109 +- equation: CH2 + O2 <=> CO + H2O # Reaction 128 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: -1000.0} + note: CGS 110 +- equation: CH2 + O2 <=> CH2O + O # Reaction 129 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 9000.0} + note: CGS 111 +- equation: CH2 + O2 <=> CO2 + H + H # Reaction 130 + rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1000.0} + note: CGS +- equation: CH2 + O2 <=> CO + OH + H # Reaction 131 + rate-constant: {A: 8.6e+10, b: 0.0, Ea: -500.0} +- equation: CH2 + CH2 <=> C2H2 + H2 # Reaction 132 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 800.0} +- equation: CH2 + CH2 <=> C2H2 + H + H # Reaction 133 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 800.0} +- equation: CH2 + CO2 <=> CH2O + CO # Reaction 134 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1000.0} + note: CGS 112 +- equation: CH3 + HCO <=> CH2O + CH2 # Reaction 135 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: CGS 113 +- equation: CH3 + C2H4 <=> CH4 + C2H3 # Reaction 136 + rate-constant: {A: 6.62, b: 3.7, Ea: 9482.0} + note: CGS 114 +- equation: CH3 + CH3 <=> C2H4 + H2 # Reaction 137 + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 3.1e+04} + note: CGS 115 +- equation: CH3 + CH2 <=> C2H4 + H # Reaction 138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: -570.0} + note: CGS 116 +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 139 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 8500.0} + note: CGS 117 +- equation: C2H4 + O <=> CH3 + HCO # Reaction 140 + rate-constant: {A: 1.6e+09, b: 1.2, Ea: 746.0} + note: CGS 118 +- equation: C2H4 + O <=> CH2O + CH2 # Reaction 141 + rate-constant: {A: 3.0e+04, b: 1.88, Ea: 180.0} + note: CGS 119 +- equation: C2H4 + O <=> C2H3 + OH # Reaction 142 + rate-constant: {A: 1.51e+07, b: 1.91, Ea: 3790.0} + note: CGS 120 +- equation: C2H4 + OH <=> CH2O + CH3 # Reaction 143 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 960.0} + note: CGS 121 ! 13 +- equation: C2H4 + HO2 <=> C2H3 + H2O2 # Reaction 144 + rate-constant: {A: 7.1e+11, b: 0.0, Ea: 1.711e+04} + note: CGS 122 +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 145 + rate-constant: {A: 8.02e+13, b: 0.0, Ea: 5955.0} + note: CGS 123 ! 6.02 5955 +- equation: C2H4 + M <=> C2H2 + H2 + M # Reaction 146 + type: three-body + rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.58e+04} + note: CGS 124 +- equation: C2H4 + M <=> C2H3 + H + M # Reaction 147 + type: three-body + rate-constant: {A: 2.6e+17, b: 0.0, Ea: 9.657e+04} + note: CGS 125 +- equation: C2H4 + H <=> C2H5 # Reaction 148 + rate-constant: {A: 2.6e+43, b: -9.25, Ea: 5.258e+04} + note: CGS 126 +- equation: C2H6 + O2 <=> C2H5 + HO2 # Reaction 149 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.896e+04} + note: CGS 127 +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 150 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: -2200.0} + note: CGS 128 +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 151 + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 5.759e+04} + note: CGS 128 ! 14 +- equation: C2H4 + C2H4 <=> C2H5 + C2H3 # Reaction 152 + rate-constant: {A: 5.0e+14, b: 0.0, Ea: 6.47e+04} + note: CGS 129 ! 14 +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 153 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: CGS 130 +- equation: C2H2 + O2 <=> HCO + HCO # Reaction 154 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 2.8e+04} + note: CGS 2.0 +- equation: C2H2 + O <=> CH2 + CO # Reaction 155 + rate-constant: {A: 1.02e+07, b: 2.0, Ea: 1900.0} + note: CGS 131 +- equation: C2H2 + H + M <=> C2H3 + M # Reaction 156 + type: three-body + rate-constant: {A: 5.54e+12, b: 0.0, Ea: 2410.0} + note: CGS 132 +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 157 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: CGS 133 +- equation: C2H3 + O2 <=> CH2O + HCO # Reaction 158 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -250.0} + note: CGS 134 +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 159 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: CGS 135 +- equation: C2H3 + CH2 <=> C2H2 + CH3 # Reaction 160 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: CGS 136 +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 161 + rate-constant: {A: 6.034e+13, b: 0.0, Ea: 0.0} + note: CGS 137 +- equation: C2H3 + C2H3 <=> C2H2 + C2H4 # Reaction 162 + rate-constant: {A: 1.45e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + O <=> C2H2 + OH # Reaction 163 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + OH <=> CH3 + CO # Reaction 164 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} + note: CGS 138 +- equation: C2H3 <=> C2H2 + H # Reaction 165 + rate-constant: {A: 4.6e+40, b: -8.8, Ea: 4.62e+04} +- equation: N + NO <=> N2 + O # Reaction 166 + rate-constant: {A: 3.5e+13, b: 0.0, Ea: 330.0} +- equation: N + O2 <=> NO + O # Reaction 167 + rate-constant: {A: 2.65e+12, b: 0.0, Ea: 6400.0} +- equation: N + OH <=> NO + H # Reaction 168 + rate-constant: {A: 7.333e+13, b: 0.0, Ea: 1120.0} diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_kinetics.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_kinetics.dat new file mode 100644 index 00000000000..24782b2078f --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_kinetics.dat @@ -0,0 +1,539 @@ +!**************************************************************************** +! +! A 32-Species Skeletal Mechanism for C2H4-air +! +! Z. Luo, C.S. Yoo, E.S. Richardson, J.H. Chen, C.K. Law, and T.F. Lu, +! "Chemical explosive mode analysis for a turbulent lifted ethylene jet +! flame in highly-heated coflow," +! Combustion and Flame, +! doi:10.1016/j.combustflame.2011.05.023, 2011. +! +!**************************************************************************** + +ELEMENTS +O H C N AR +END + + +SPECIES +H2 H O O2 +OH H2O HO2 H2O2 +CH CH2 CH2* CH3 +CH4 CO CO2 HCO +CH2O CH3O C2H2 H2CC +C2H3 C2H4 C2H5 C2H6 +HCCO CH2CO CH2CHO CH3CHO +aC3H5 C3H6 nC3H7 N2 +END + + +REACTIONS +!R1 + H + O2 = O + OH 8.300E+13 0.000 14413.00 ! GRI1.2 +!R2 + O + H2 = H + OH 5.000E+04 2.670 6290.00 ! GRI1.2 +!R3 + OH + H2 = H + H2O 2.160E+08 1.510 3430.00 ! GRI1.2 +!R4 + OH + OH = O + H2O 3.570E+04 2.400 -2110.00 ! GRI1.2 +!R5 + H + H + M = H2 + M 1.000E+18 -1.000 0.00 ! GRI1.2 + H2/0.0/ H2O/0.0/ CH4/2.0/ CO2/0.0/ C2H6/3.00/ C2H2/3.00/ C2H4/3.00/ +!R6 + H + H + H2 = H2 + H2 9.000E+16 -0.600 0.00 ! GRI1.2 +!R7 + H + H + H2O = H2 + H2O 6.000E+19 -1.250 0.00 ! GRI1.2 +!R8 + H + H + CO2 = H2 + CO2 5.500E+20 -2.000 0.00 ! GRI1.2 +!R9 + H + OH + M = H2O + M 2.200E+22 -2.000 0.00 ! GRI1.2 + H2/0.73/ H2O/3.65/ CH4/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ +!R10 + O + H + M = OH + M 5.000E+17 -1.000 0.00 ! GRI1.2 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R11 + O + O + M = O2 + M 1.200E+17 -1.000 0.00 ! GRI1.2 + H2/ 2.4/ H2O/15.4/ CH4/ 2.0/ CO/ 1.75/ CO2/ 3.6/ C2H6/ 3.0/ + C2H2/3.00/ C2H4/3.00/ +!R12 + H + O2 + M = HO2 + M 2.800E+18 -0.860 0.00 ! GRI1.2 + O2/0.0/ H2O/0.0/ CO/0.75/ CO2/1.5/ C2H6/1.5/ N2/0.0/ + C2H2/3.00/ C2H4/3.00/ +!R13 + H + O2 + O2 = HO2 + O2 3.000E+20 -1.720 0.00 ! GRI1.2 +!R14 + H + O2 + H2O = HO2 + H2O 1.652E+19 -0.760 0.00 ! GRI-Mech 1.2a +!R15 + H + O2 + N2 = HO2 + N2 2.600E+19 -1.240 0.00 ! New Stanf. measur. +!R16 + OH + OH(+M) = H2O2(+M) 7.400E+13 -0.370 0.00 ! GRI1.2 + LOW / 2.300E+18 -0.900 -1700.00/ + TROE / 0.7346 94.00 1756.00 5182.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R17 + HO2 + H = O + H2O 3.970E+12 0.000 671.00 ! GRI1.2 +!R18 + HO2 + H = O2 + H2 1.660E+13 0.000 820.00 ! Mueller et al. +!R19 + HO2 + H = OH + OH 7.080E+13 0.000 300.00 ! Mueller et al. +!R20 + HO2 + O = OH + O2 2.000E+13 0.000 0.00 ! GRI1.2 +!R21 + HO2 + OH = O2 + H2O 4.640E+13 0.000 -500.00 ! GRI-Mech 1.2a +!R22 + HO2 + HO2 = O2 + H2O2 1.300E+11 0.000 -1630.00 ! GRI1.2 + DUPLICATE +!R23 + HO2 + HO2 = O2 + H2O2 4.200E+14 0.000 12000.00 ! GRI1.2 + DUPLICATE +!R24 + H2O2 + H = HO2 + H2 1.210E+07 2.000 5200.00 ! GRI1.2 +!R25 + H2O2 + H = OH + H2O 1.000E+13 0.000 3600.00 ! GRI1.2 +!R26 + H2O2 + O = OH + HO2 9.630E+06 2.000 4000.00 ! GRI1.2 +!R27 + H2O2 + OH = HO2 + H2O 1.750E+12 0.000 320.00 ! GRI1.2 + DUPLICATE +!R28 + H2O2 + OH = HO2 + H2O 5.800E+14 0.000 9560.00 ! GRI1.2 + DUPLICATE +!R29 + CO + O + M = CO2 + M 6.020E+14 0.000 3000.00 ! GRI1.2 + H2/2.0/ O2/6.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/3.5/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R30 + CO + OH = CO2 + H 4.760E+07 1.228 70.00 ! GRI1.2 +!R31 + CO + H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 ! GRI1.2 + LOW / 5.070E+27 -3.420 84350.00/ + TROE / 0.9320 197.00 1540.00 10300.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R32 + CO + O2 = CO2 + O 2.500E+12 0.000 47800.00 ! GRI1.2 +!R33 + CO + HO2 = CO2 + OH 1.500E+14 0.000 23600.00 ! GRI1.2 +!R34 + CH + O = CO + H 5.700E+13 0.000 0.00 ! GRI1.2 +!R35 + CH + OH = HCO + H 3.000E+13 0.000 0.00 ! GRI1.2 +!R36 + CH + H2 = CH2 + H 1.107E+08 1.790 1670.00 ! GRI1.2 +!R37 + CH + H2O = CH2O + H 5.710E+12 0.000 -755.00 ! GRI1.2 +!R38 + CH + O2 = HCO + O 3.300E+13 0.000 0.00 ! GRI1.2 +!R39 + CH + CO(+M) = HCCO(+M) 5.000E+13 0.000 0.00 ! GRI1.2 + LOW / 2.690E+28 -3.740 1936.00/ + TROE / 0.5757 237.00 1652.00 5069.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R40 + CH + CO2 = HCO + CO 3.400E+12 0.000 690.00 ! GRI1.2 +!R41 + HCO + H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 ! GRI1.2 + LOW / 1.350E+24 -2.570 1425.00/ + TROE / 0.7824 271.00 2755.00 6570.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R42 + HCO + H = CO + H2 7.340E+13 0.000 0.00 ! GRI1.2 +!R43 + HCO + O = CO + OH 3.000E+13 0.000 0.00 ! GRI1.2 +!R44 + HCO + O = CO2 + H 3.000E+13 0.000 0.00 ! GRI1.2 +!R45 + HCO + OH = CO + H2O 5.000E+13 0.000 0.00 ! GRI1.2 +!R46 + HCO + M = CO + H + M 1.870E+17 -1.000 17000.00 ! GRI1.2 beta(H2O)=18 + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R47 + HCO + O2 = CO + HO2 7.600E+12 0.000 400.00 ! GRI1.2 +!R48 + CH2 + H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 ! GRI1.2 + LOW / 3.200E+27 -3.140 1230.00/ + TROE / 0.6800 78.00 1995.00 5590.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R49 + CH2 + H2 = H + CH3 5.000E+05 2.000 7230.00 ! GRI1.2 +!R50 + CH2 + O = HCO + H 8.000E+13 0.000 0.00 ! GRI1.2 +!R51 + CH2 + O2 = HCO + OH 1.056E+13 0.000 1500.00 ! GRI1.2 alpha = 0.8 +!R52 + CH2 + O2 = CO2 + H + H 2.640E+12 0.000 1500.00 ! Wagner's CO/CO2 ratio, alpha = 0.2 +!R53 + CH2 + OH = CH2O + H 2.000E+13 0.000 0.00 ! GRI1.2 +!R54 + CH2 + OH = CH + H2O 1.130E+07 2.000 3000.00 ! GRI1.2 +!R55 + CH2 + HO2 = CH2O + OH 2.000E+13 0.000 0.00 ! GRI1.2 +!R56 + CH2 + CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 ! GRI1.2 + LOW / 2.690E+33 -5.110 7095.00/ + TROE / 0.5907 275.00 1226.00 5185.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R57 + CH2 + CH = C2H2 + H 4.000E+13 0.000 0.00 ! GRI1.2 +!R58 + CH2 + CH2 = C2H2 + H2 3.200E+13 0.000 0.00 ! GRI1.2 +!R59 + CH2* + N2 = CH2 + N2 1.500E+13 0.000 600.00 ! GRI1.2 +!R60 + CH2* + H = CH + H2 3.000E+13 0.000 0.00 ! GRI1.2 +!R61 + CH2* + O = CO + H2 1.500E+13 0.000 0.00 ! GRI1.2 +!R62 + CH2* + O = HCO + H 1.500E+13 0.000 0.00 ! GRI1.2 +!R63 + CH2* + OH = CH2O + H 3.000E+13 0.000 0.00 ! GRI1.2 +!R64 + CH2* + H2 = CH3 + H 7.000E+13 0.000 0.00 ! GRI1.2 +!R65 + CH2* + O2 = H + OH + CO 2.800E+13 0.000 0.00 ! GRI1.2 +!R66 + CH2* + O2 = CO + H2O 1.200E+13 0.000 0.00 ! GRI1.2 +!R67 + CH2* + H2O = CH2 + H2O 3.000E+13 0.000 0.00 ! GRI1.2 +!R68 + CH2* + CO = CH2 + CO 9.000E+12 0.000 0.00 ! GRI1.2 +!R69 + CH2* + CO2 = CH2 + CO2 7.000E+12 0.000 0.00 ! GRI1.2 +!R70 + CH2* + CO2 = CH2O + CO 1.400E+13 0.000 0.00 ! GRI1.2 +!R71 + CH2O + H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 ! GRI1.2 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ 0.7580 94.00 1555.00 4200.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R72 + CH2O + H = HCO + H2 2.300E+10 1.050 3275.00 ! GRI1.2 +!R73 + CH2O + O = HCO + OH 3.900E+13 0.000 3540.00 ! GRI1.2 +!R74 + CH2O + OH = HCO + H2O 3.430E+09 1.180 -447.00 ! GRI1.2 +!R75 + CH2O + O2 = HCO + HO2 1.000E+14 0.000 40000.00 ! GRI1.2 +!R76 + CH2O + HO2 = HCO + H2O2 1.000E+12 0.000 8000.00 ! GRI1.2 +!R77 + CH2O + CH = CH2CO + H 9.460E+13 0.000 -515.00 ! GRI1.2 +!R78 + CH3 + H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 ! GRI1.2 + LOW / 2.477E+33 -4.760 2440.00/ + TROE/ 0.7830 74.00 2941.00 6964.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R79 + CH3 + O = CH2O + H 8.430E+13 0.000 0.00 ! GRI1.2 +!R80 + CH3 + OH = CH2 + H2O 5.600E+07 1.600 5420.00 ! GRI1.2 +!R81 + CH3 + OH = CH2* + H2O 2.501E+13 0.000 0.00 ! GRI1.2 +!R82 + CH3 + O2 = O + CH3O 3.083E+13 0.000 28800.00 ! GRI-Mech 1.2a +!R83 + CH3 + O2 = OH + CH2O 3.600E+10 0.000 8940.00 ! GRI1.2 +!R84 + CH3 + HO2 = CH4 + O2 1.000E+12 0.000 0.00 ! GRI1.2 +!R85 + CH3 + HO2 = CH3O + OH 1.340E+13 0.000 0.00 ! GRI-Mech 1.2a +!R86 + CH3 + H2O2 = CH4 + HO2 2.450E+04 2.470 5180.00 ! GRI1.2 +!R87 + CH3 + CH = C2H3 + H 3.000E+13 0.000 0.00 ! GRI1.2 +!R88 + CH3 + HCO = CH4 + CO 8.480E+12 0.000 0.00 ! GRI1.2 - 1.8E13 for recombination +!R89 + CH3 + HCO (+M) = CH3CHO (+M) 1.800E+13 0.000 0.00 ! TS1, RRKM + LOW / 2.200E+48 -9.588 5100.00 / + TROE / 0.6173 13.076 2078. 5093. / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R90 + CH3 + CH2O = CH4 + HCO 3.320E+03 2.810 5860.00 ! GRI1.2 +!R91 + CH3 + CH2 = C2H4 + H 4.000E+13 0.000 0.00 ! GRI1.2 +!R92 + CH3 + CH2* = C2H4 + H 1.200E+13 0.000 -570.00 ! GRI1.2 +!R93 + CH3 + CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 ! GRI1.2 + LOW / 1.770E+50 -9.670 6220.00/ + TROE/ 0.5325 151.00 1038.00 4970.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R94 + CH3 + CH3 = H + C2H5 4.990E+12 0.100 10600.00 ! GRI1.2 +!R95 + CH3 + HCCO = C2H4 + CO 5.000E+13 0.000 0.00 ! Est. HW AL +!R96 + CH3O + H = CH2O + H2 2.000E+13 0.000 0.00 ! GRI1.2 +!R97 + CH3O + H = CH3 + OH 3.200E+13 0.000 0.00 ! GRI1.2 +!R98 + CH3O + H = CH2* + H2O 1.600E+13 0.000 0.00 ! GRI1.2 +!R99 + CH3O + O = CH2O + OH 1.000E+13 0.000 0.00 ! GRI1.2 +!R100 + CH3O + OH = CH2O + H2O 5.000E+12 0.000 0.00 ! GRI1.2 +!R101 + CH3O + O2 = CH2O + HO2 4.280E-13 7.600 -3530.00 ! GRI1.2 +!R102 + CH4 + H = CH3 + H2 6.600E+08 1.620 10840.00 ! GRI1.2 +!R103 + CH4 + O = CH3 + OH 1.020E+09 1.500 8600.00 ! GRI1.2 +!R104 + CH4 + OH = CH3 + H2O 1.000E+08 1.600 3120.00 ! GRI1.2 +!R105 + CH4 + CH = C2H4 + H 6.000E+13 0.000 0.00 ! GRI1.2 +!R106 + CH4 + CH2 = CH3 + CH3 2.460E+06 2.000 8270.00 ! GRI1.2 +!R107 + CH4 + CH2* = CH3 + CH3 1.600E+13 0.000 -570.00 ! GRI1.2 +!R108 + HCCO + H = CH2* + CO 1.000E+14 0.000 0.00 ! GRI1.2 +!R109 + HCCO + O = H + CO + CO 1.000E+14 0.000 0.00 ! GRI1.2 +!R110 + HCCO + O2 = OH + 2CO 1.600E+12 0.000 854.00 ! GRI1.2 +!R111 + HCCO + CH = C2H2 + CO 5.000E+13 0.000 0.00 ! GRI1.2 +!R112 + HCCO + CH2 = C2H3 + CO 3.000E+13 0.000 0.00 ! GRI1.2 +!R113 + HCCO + HCCO = C2H2 + CO + CO 1.000E+13 0.000 0.00 ! GRI1.2 +!R114 + C2H2 (+M) = H2CC (+M) 8.000E+14 -0.520 50750.00 ! RRKM with 97.7 kcal/mol for H2CC + LOW / 2.450E+15 -0.640 49700.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/2.5/ C2H4/2.5/ +!R115 + C2H3 (+M) = C2H2 + H (+M) 3.860E+08 1.620 37048.22 ! 96KNY/SLA, Zoran's Fc fit + LOW / 2.565E+27 -3.400 35798.72/ + TROE/ 1.9816 5383.7 4.2932 -0.0795 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R116 + C2H2 + O = HCCO + H 1.632E+07 2.000 1900.00 ! GRI1.2, alpha = 0.8 Michael & Wagner +!R117 + C2H2 + O = CH2 + CO 4.080E+06 2.000 1900.00 ! GRI1.2, alpha = 0.2 +!R118 + C2H2 + OH = CH2CO + H 2.180E-04 4.500 -1000.00 ! GRI1.2 +!R119 + C2H2 + OH = CH3 + CO 4.830E-04 4.000 -2000.00 ! GRI1.2 +!R120 + C2H2 + HCO = C2H3 + CO 1.000E+07 2.000 6000.00 ! Estimated +!R121 + C2H2 + CH3 + M = aC3H5 + M 2.200E+55 -11.820 35730.00 ! WD RRKM p < 10 atm, T > 500 K, low-p limit +!R122 + H2CC + H = C2H2 + H 1.000E+14 0.000 0.00 ! Estimated +!R123 + H2CC + O = CH2 + CO 1.000E+14 0.000 0.00 ! Estimated +!R124 + H2CC + OH = CH2CO + H 2.000E+13 0.000 0.00 ! Estimated +!R125 + H2CC + O2 = CO2 + CH2 1.000E+13 0.000 0.00 ! Estimated +!R126 + CH2CO + H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 ! kinf, RRKM, Ko for He + LOW /3.800E+41 -7.640 11900.00 / + TROE /0.337 1707. 3200. 4131. / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ +!R127 + CH2CO + H = HCCO + H2 5.000E+13 0.000 8000.00 ! GRI1.2 +!R128 + CH2CO + H = CH3 + CO 1.500E+09 1.430 2690.00 ! RRKM, vista +!R129 + CH2CO + O = HCCO + OH 1.000E+13 0.000 8000.00 ! GRI1.2 +!R130 + CH2CO + O = CH2 + CO2 1.750E+12 0.000 1350.00 ! GRI1.2 +!R131 + CH2CO + OH = HCCO + H2O 7.500E+12 0.000 2000.00 ! GRI1.2 +!R132 + C2H3 + H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 ! GRI1.2 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ 0.7820 207.50 2663.00 6095.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R133 + C2H3 + H = C2H2 + H2 3.000E+13 0.000 0.00 ! GRI1.2 +!R134 + C2H3 + H = H2CC + H2 6.000E+13 0.000 0.00 ! Estmated (Chemically activated) +!R135 + C2H3 + O = CH2CO + H 4.800E+13 0.000 0.00 ! 86TSA/HAM, alpha = 0.5 +!R136 + C2H3 + O = CH3 + CO 4.800E+13 0.000 0.00 ! 86TSA/HAM, alpha = 0.5, Donaldson et al. +!R137 + C2H3 + OH = C2H2 + H2O 3.011E+13 0.000 0.00 ! 86TSA/HAM +!R138 + C2H3 + O2 = C2H2 + HO2 1.340E+06 1.610 -383.40 ! 96MEB/DIA, 1 atm, negligible p dependence +!R139 + C2H3 + O2 = CH2CHO + O 3.000E+11 0.290 11.00 ! 96MEB/DIA, 1 atm, negligible p dependence +!R140 + C2H3 + O2 = HCO + CH2O 4.600E+16 -1.390 1010.00 ! 96MEB/DIA, 1 atm, negligible p dependence +!R141 + C2H3 + HO2 = CH2CHO + OH 1.000E+13 0.000 0.00 ! Estimated +!R142 + C2H3 + H2O2 = C2H4 + HO2 1.210E+10 0.000 -596.00 ! Tsang Hampson 1 +!R143 + C2H3 + HCO = C2H4 + CO 9.033E+13 0.000 0.00 ! 86TSA/HAM +!R144 + C2H3 + CH3 = C2H2 + CH4 3.920E+11 0.000 0.00 ! Tsang Hampson 1 +!R145 + C2H3 + CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 ! TS1 600cm-1 + LOW / 4.270E+58 -11.940 9769.80/ + TROE / 0.175 1340.6 60000.0 10139.8 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + C2H2/3.00/ C2H4/3.00/ +!R146 + C2H3 + CH3 = aC3H5 + H 1.500E+24 -2.830 18618.00 ! TS1 1 atm, but need to be further examined +!R147 + CH2CHO = CH3 + CO 7.800E+41 -9.147 46900.00 ! RRKM 760 Torr +!R148 + CH2CHO + H (+M) = CH3CHO (+M) 1.000E+14 0.000 0.00 ! Estimated, RRKM + LOW /5.200E+39 -7.297 4700.00 / + TROE /0.55 8900. 4350. 7244. / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ +!R149 + CH2CHO + H = CH3 + HCO 9.000E+13 0.000 0.00 ! RRKM, *1.2 /3 +!R150 + CH2CHO + H = CH2CO + H2 2.000E+13 0.000 4000.00 ! 82MIL/MIT +!R151 + CH2CHO + O = CH2CO + OH 2.000E+13 0.000 4000.00 ! 82MIL/MIT +!R152 + CH2CHO + OH = CH2CO + H2O 1.000E+13 0.000 2000.00 ! 82MIL/MIT +!R153 + CH2CHO + O2 = CH2CO + HO2 1.400E+11 0.000 0.00 ! Baulch et al 1994 +!R154 + CH2CHO + O2 = CH2O + CO + OH 1.800E+10 0.000 0.00 ! Baulch et al 1994 +!R155 + C2H4(+M) = H2 + H2CC(+M) 8.000E+12 0.440 88770.00 ! GRI1.2 + LOW / 7.000E+50 -9.310 99860.00/ + TROE/ 0.7345 180.00 1035.00 5417.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R156 + C2H4 + H(+M) = C2H5(+M) 1.080E+12 0.454 1820.00 ! GRI1.2 + LOW / 1.200E+42 -7.620 6970.00/ + TROE/ 0.9753 210.00 984.00 4374.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R157 + C2H4 + H = C2H3 + H2 5.070E+07 1.930 12950.00 ! 96KNY/BEN +!R158 + C2H4 + O = OH + C2H3 1.510E+07 1.910 3740.00 ! 87MAH/MAR +!R159 + C2H4 + O = CH3 + HCO 1.920E+07 1.830 220.00 ! GRI 1.2 +!R160 + C2H4 + O = CH2 + CH2O 3.840E+05 1.830 220.00 ! 2% GRI-Mech, Estimated for CH2 production +!R161 + C2H4 + OH = C2H3 + H2O 3.600E+06 2.000 2500.00 ! GRI1.2 +!R162 + C2H4 + O2 = C2H3 + HO2 4.220E+13 0.000 60800.00 ! Tsang-Hampson1+3.2 kcal/mol +!R163 + C2H4 + HO2 = CH3CHO + OH 2.000E+12 0.000 14000.00 ! Estimated (QM in progress) +!R164 + C2H4 + HCO = C2H5 + CO 1.000E+07 2.000 8000.00 ! Estimated +!R165 + C2H4 + CH2 = aC3H5 + H 2.000E+13 0.000 6000.00 ! Estimated +!R166 + C2H4 + CH2* = H2CC + CH4 5.000E+13 0.000 0.00 ! Estimated +!R167 + C2H4 + CH2* = aC3H5 + H 5.000E+13 0.000 0.00 ! Estimated +!R168 + C2H4 + CH3 = C2H3 + CH4 2.270E+05 2.000 9200.00 ! GRI1.2 +!R169 + C2H4 + CH3 = nC3H7 3.300E+11 0.000 7700.0 ! KP +!R170 + C2H5 + H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 ! GRI1.2 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ 0.8422 125.00 2219.00 6882.00 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ + C2H2/3.00/ C2H4/3.00/ +!R171 + C2H5 + H = C2H4 + H2 2.000E+12 0.000 0.00 ! GRI1.2 +!R172 + C2H5 + O = CH3 + CH2O 1.604E+13 0.000 0.00 ! 86TSA/HAM +!R173 + C2H5 + O = CH3CHO + H 8.020E+13 0.000 0.00 ! 86TSA/HAM +!R174 + C2H5 + O2 = C2H4 + HO2 2.000E+10 0.000 0.00 ! Based on Bozzelli (avoid pressure dependence) +!R175 + C2H5 + HO2 = C2H6 + O2 3.000E+11 0.000 0.00 ! TS1 +!R176 + C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.000 0.00 ! TS1 +!R177 + C2H5 + HO2 = CH3 + CH2O + OH 2.400E+13 0.000 0.00 ! TS1 +!R178 + C2H5 + H2O2 = C2H6 + HO2 8.700E+09 0.000 974.00 ! TS1 +!R179 + C2H5 + HCO = C2H6 + CO 1.200E+14 0.000 0.00 ! TS1 +!R180 + C2H6 + H = C2H5 + H2 1.150E+08 1.900 7530.00 ! GRI1.2 +!R181 + C2H6 + O = C2H5 + OH 8.980E+07 1.920 5690.00 ! GRI1.2 +!R182 + C2H6 + OH = C2H5 + H2O 3.540E+06 2.120 870.00 ! GRI1.2 +!R183 + C2H6 + CH2* = C2H5 + CH3 4.000E+13 0.000 -550.00 ! GRI1.2 +!R184 + C2H6 + CH3 = C2H5 + CH4 6.140E+06 1.740 10450.00 ! GRI1.2 +!R185 + aC3H5 + H(+M) = C3H6(+M) 2.000E+14 0.000 0.00 ! TS5 600cm-1 + LOW / 1.330E+60 -12.000 5967.80/ + TROE / 0.020 1096.6 1096.6 6859.5 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + C2H2/3.00/ C2H4/3.00/ +!R186 + aC3H5 + H = H2CC + CH4 2.000E+13 0.000 2000.00 ! Estimated +!R187 + aC3H5 + HO2 = C3H6 + O2 2.660E+12 0.000 0.00 ! CEC +!R188 + aC3H5 + HO2 = OH + C2H3 + CH2O 6.600E+12 0.000 0.00 ! CEC +!R189 + aC3H5 + HCO = C3H6 + CO 6.000E+13 0.00 0.00 ! TS5 +!R190 + C3H6+H(+M) = nC3H7(+M) 1.33E+13 0.00 3260.7 ! TS5 600 cm-1 + LOW / 6.26E+38 -6.66 7000.0 / + TROE / 1.000 1000.0 1310.0 48097.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ +!R191 + C3H6 + H = C2H4 + CH3 1.600E+22 -2.390 11180.00 ! TS5 1 atm little p dependence above 1000 K +!R192 + C3H6 + H = aC3H5 + H2 1.700E+05 2.500 2490.00 ! TS5 k(a) +!R193 + C3H6 + O = CH2CO + CH3 + H 1.200E+08 1.650 327.00 ! TS5 k(a+b) tot +!R194 + C3H6 + O = C2H5 + HCO 3.500E+07 1.650 -972.00 ! TS5 k(c) +!R195 + C3H6 + O = aC3H5 + OH 1.800E+11 0.700 5880.00 ! TS5 k(d) +!R196 + C3H6 + OH = aC3H5 + H2O 3.100E+06 2.000 -298.00 ! TS5 +!R197 + C3H6 + HO2 = aC3H5 + H2O2 9.600E+03 2.600 13910.00 ! TS5 +!R198 + C3H6 + CH3 = aC3H5 + CH4 2.200E+00 3.500 5675.00 ! TS5 +!R199 + nC3H7+H = C2H5+CH3 3.70E+24 -2.92 12505.0 ! TS3 1 atm +!R200 + nC3H7+H = C3H6+H2 1.80E+12 0.00 0.0 ! TS3 +!R201 + nC3H7+O = C2H5+CH2O 9.60E+13 0.00 0.0 ! TS3 ka+kb +!R202 + nC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 ! TS3 +!R203 + nC3H7+O2 = C3H6+HO2 9.00E+10 0.00 0.0 ! TS3 +!R204 + nC3H7+HO2 = C2H5+OH+CH2O 2.40E+13 0.00 0.0 ! TS3 +!R205 + nC3H7+CH3 = CH4+C3H6 1.10E+13 0.00 0.0 ! TS3 +!R206 + C2H3+C2H5 = aC3H5+CH3 3.90E+32 -5.22 19747.0 ! 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0.76044596E+01-0.86403564E-02 0.73930097E-04 3 +-0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 +aC3H5 PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.65007877E+01 0.14324731E-01-0.56781632E-05 0.11080801E-08-0.90363887E-13 2 + 0.17482449E+05-0.11243050E+02 0.13631835E+01 0.19813821E-01 0.12497060E-04 3 +-0.33355555E-07 0.15846571E-10 0.19245629E+05 0.17173214E+02 4 +CH3CCH2 PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.54255528E+01 0.15511072E-01-0.56678350E-05 0.79224388E-09-0.16878034E-13 2 + 0.27843027E+05-0.33527184E+01 0.17329209E+01 0.22394620E-01-0.51490611E-05 3 +-0.67596466E-08 0.38253211E-11 0.29040498E+05 0.16568878E+02 4 +CH3CHCH PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.53725281E+01 0.15780509E-01-0.59922850E-05 0.93089664E-09-0.36550966E-13 2 + 0.29614760E+05-0.34186478E+01 0.91372931E+00 0.26432343E-01-0.11758950E-04 3 +-0.23035678E-08 0.27715488E-11 0.30916867E+05 0.19989269E+02 4 +CH3CO T 9/92C 2H 3O 1 0G 200.000 6000.0 1000.0 1 + 0.59447731E+01 0.78667205E-02-0.28865882E-05 0.47270875E-09-0.28599861E-13 2 +-0.37873075E+04-0.50136751E+01 0.41634257E+01-0.23261610E-03 0.34267820E-04 3 +-0.44105227E-07 0.17275612E-10-0.26574529E+04 0.73468280E+01-0.12027167E+04 4 +CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1 + 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 +-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 +-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 +CH3COCH3 T 9/92C 3H 6O 1 0G 273.150 5000.0 1 + 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 +-0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 +-0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 +C2H3CHO T 6/92C 3H 4O 1 0G 298.150 3000.0 1000.0 1 + 0.48353180E+01 0.19772601E-01-0.10426628E-04 0.26525803E-08-0.26278207E-12 2 +-0.11557837E+05 0.18853144E+01 0.11529584E+01 0.28040214E-01-0.15072153E-04 3 + 0.15905842E-08 0.84930371E-12-0.10417694E+05 0.21453279E+02-0.89572567E+04 4 +ENDOFDATA diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_transport.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_transport.dat new file mode 100644 index 00000000000..95d38bf06a2 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Ethylene_TianfengLu_transport.dat @@ -0,0 +1,117 @@ +AR 0 136.500 3.330 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 ! * +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH4 2 141.400 3.746 0.000 2.600 13.000 +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +HCO 2 498.000 3.590 0.000 0.000 0.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE + +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +H2CC 2 209.000 4.100 0.000 0.000 2.500 +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * + +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 2 252.000 4.760 0.000 0.000 1.000 ! JAM +aC3H4 1 252.000 4.760 0.000 0.000 1.000 +pC3H4 1 252.000 4.760 0.000 0.000 1.000 +cC3H4 1 252.000 4.760 0.000 0.000 1.000 + +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +i-C4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +n-C4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H4 2 357.000 5.180 0.000 0.000 1.000 ! JAM +i-C4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +n-C4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H6 2 357.000 5.180 0.000 0.000 1.000 +C4H612 2 357.000 5.180 0.000 0.000 1.000 + +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C5H5 1 357.000 5.180 0.000 0.000 1.000 +C5H6 1 357.000 5.180 0.000 0.000 1.000 + +C6H 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H3 2 357.000 5.180 0.000 0.000 1.000 ! +l-C6H4 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +n-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +l-C6H6 2 412.300 5.349 0.000 0.000 1.000 !(SVE) +n-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +C6H8 2 412.300 5.349 0.000 0.000 1.000 !(JAM) + +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +H 0 145.000 2.050 0.000 0.000 0.000 +H2 1 38.000 2.920 0.000 0.790 280.000 +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 + + +c-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze +A1 2 464.8 5.29 0.00 10.32 0.000 ! benze +A1- 2 464.8 5.29 0.00 10.32 0.000 ! benze +c-C6H7 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4OH 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5OH 2 464.8 5.29 0.00 10.32 0.000 ! benze + +aC3H5 2 266.800 4.982 0.000 0.000 1.000 +CH3CCH2 2 266.800 4.982 0.000 0.000 1.000 +CH3CHCH 2 266.800 4.982 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +iC3H7 2 266.800 4.982 0.000 0.000 1.000 +nC3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +iC4H5 2 357.000 5.176 0.000 0.000 1.000 +C4H6 2 357.000 5.176 0.000 0.000 1.000 +C4H7 2 357.000 5.176 0.000 0.000 1.000 +iC4H7 2 357.000 5.176 0.000 0.000 1.000 +C4H81 2 357.000 5.176 0.000 0.000 1.000 +C4H82 2 357.000 5.176 0.000 0.000 1.000 +iC4H8 2 357.000 5.176 0.000 0.000 1.000 +tC4H9 2 357.000 5.176 0.000 0.000 1.000 +iC4H9 2 357.000 5.176 0.000 0.000 1.000 +pC4H9 2 357.000 5.176 0.000 0.000 1.000 +sC4H9 2 357.000 5.176 0.000 0.000 1.000 +C4H10 2 357.000 5.176 0.000 0.000 1.000 +iC4H10 2 357.000 5.176 0.000 0.000 1.000 +CH3COCH3 2 357.000 5.176 0.000 0.000 1.000 +C2H3CHO 2 357.000 5.176 0.000 0.000 1.000 +iC4H7O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_kinetics.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_kinetics.dat new file mode 100644 index 00000000000..a8700b0dceb --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_kinetics.dat @@ -0,0 +1,477 @@ +! A 30-species skeletal mechanism based on GRI3.0 +! +! by Tianfeng Lu +! Email: tlu@engr.uconn.edu +! +! Reference: +! Tianfeng Lu and Chung K. Law, +! "A criterion based on computational singular perturbation +! for the identification of quasi steady state species: +! A reduced mechanism for methane oxidation with NO chemistry," +! Combustion and Flame, Vol.154 No.4 pp.761–774, 2008. +! + +ELEMENTS +O H C N AR +END + + +SPECIES +H2 H O O2 +OH H2O HO2 H2O2 +C CH CH2 CH2(S) +CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O +CH3OH C2H2 C2H3 C2H4 +C2H5 C2H6 HCCO CH2CO +CH2CHO N2 +END + + +REACTIONS +!R1 +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ +!R2 +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R3 +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +!R4 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +!R5 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +!R6 +O+CH<=>H+CO 5.700E+13 .000 .00 +!R7 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +!R8 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +!R9 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +!R10 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +!R11 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +!R12 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ +!R13 +O+HCO<=>OH+CO 3.000E+13 .000 .00 +!R14 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +!R15 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +!R16 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +!R17 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +!R18 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +!R19 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +!R20 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +!R21 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +!R22 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +!R23 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +!R24 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +!R25 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +!R26 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +!R27 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +!R28 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +!R29 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +!R30 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +!R31 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ +!R32 +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +!R33 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +!R34 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +!R35 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +!R36 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ +!R37 +2H+H2<=>2H2 9.000E+16 -.600 .00 +!R38 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +!R39 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +!R40 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ +!R41 +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +!R42 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +!R43 +H+HO2<=>2OH 0.840E+14 .000 635.00 +!R44 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +!R45 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +!R46 +H+CH<=>C+H2 1.650E+14 .000 .00 +!R47 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R48 +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +!R49 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R50 +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +!R51 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R52 +H+HCO<=>H2+CO 7.340E+13 .000 .00 +!R53 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R54 +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R55 +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +!R56 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R57 +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +!R58 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +!R59 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +!R60 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R61 +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +!R62 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +!R63 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +!R64 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +!R65 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +!R66 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +!R67 +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R68 +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R69 +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +!R70 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R71 +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +!R72 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R73 +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +!R74 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +!R75 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +!R76 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +!R77 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +!R78 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R79 +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +!R80 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R81 +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +!R82 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +!R83 +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +!R84 +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +!R85 +OH+C<=>H+CO 5.000E+13 .000 .00 +!R86 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +!R87 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +!R88 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +!R89 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +!R90 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R91 +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +!R92 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +!R93 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +!R94 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +!R95 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +!R96 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +!R97 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +!R98 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +!R99 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +!R100 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +!R101 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +!R102 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +!R103 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +!R104 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +!R105 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +!R106 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +!R107 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +!R108 +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +!R109 +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +!R110 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +!R111 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +!R112 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +!R113 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +!R114 +C+O2<=>O+CO 5.800E+13 .000 576.00 +!R115 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +!R116 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +!R117 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +!R118 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +!R119 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +!R120 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +!R121 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +!R122 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R123 +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +!R124 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +!R125 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +!R126 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +!R127 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +!R128 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +!R129 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +!R130 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +!R131 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R132 +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +!R133 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +!R134 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +!R135 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +!R136 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +!R137 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R138 +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +!R139 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +!R140 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +!R141 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +!R142 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +!R143 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +!R144 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +!R145 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +!R146 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +!R147 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +!R148 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R149 +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +!R150 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +!R151 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +!R152 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +!R153 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +!R154 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +!R155 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +!R156 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +!R157 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R158 +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +!R159 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +!R160 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +!R161 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +!R162 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R163 +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +!R164 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +!R165 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +!R166 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +!R167 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +!R168 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +!R169 +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +!R170 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R171 +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +!R172 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +!R173 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +!R174 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +!R175 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +!R176 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +!R177 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +!R178 +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +!R179 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +!R180 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +!R181 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +!R182 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +!R183 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +!R184 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +END diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_thermo.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_thermo.dat similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_thermo.dat rename to Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_thermo.dat diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_transport.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_transport.dat similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_transport.dat rename to Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_TianfengLu_transport.dat diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_kinetics.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_kinetics.dat similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/grimech30_kinetics.dat rename to Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_kinetics.dat diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_thermo.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_thermo.dat new file mode 100644 index 00000000000..848a6cfa14f --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_thermo.dat @@ -0,0 +1,222 @@ +THERMO + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +O2 TPIS89O 2 G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1 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3.62235752E-13-1.55873636E+04 6.19457727E+00 4 +NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1 + 0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2 + 0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3 + 0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4 +CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1 + 0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2 + 0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3 +-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4 +HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1 + 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 + 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 + 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 +N2 121286N 2 G 300.000 5000.000 1000.000 1 + 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 +-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 + 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 +AR 120186AR 1 G 300.000 5000.000 1000.000 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 +C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1 + 0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2 +-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3 +-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4 +C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1 + 0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 + 0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3 +-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4 +CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1 + 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 +-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 +-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4 +CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1 + 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 + 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 +-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 +END + + + + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_transport.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_transport.dat new file mode 100644 index 00000000000..c79ad37bd19 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Methane_grimech30_transport.dat @@ -0,0 +1,110 @@ +AR 0 136.500 3.330 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 ! * +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H4 1 252.000 4.760 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +I*C3H7 2 266.800 4.982 0.000 0.000 1.000 +N*C3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C4H8 2 357.000 5.176 0.000 0.000 1.000 +C4H9 2 357.000 5.176 0.000 0.000 1.000 +I*C4H9 2 357.000 5.176 0.000 0.000 1.000 +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE +C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +H 0 145.000 2.050 0.000 0.000 0.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_kinetics.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_kinetics.dat new file mode 100644 index 00000000000..eeb37c9e46f --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_kinetics.dat @@ -0,0 +1,963 @@ +! +! Reference: +! +! Z. Qin, V. V. Lissianski, H. Yang, W. C. Gardiner, Jr., S. G. Davis +! and H. Wang, “Combustion Chemistry Of Propane: A Case Study of Detailed +! Reaction Mechanism Optimization,” Proceedings of the Combustion Institute, +! Volume 28, 2000. p. 1663–1669. +! +ELEMENTS +C H O N AR +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2* CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH +! +AR N2 +CH2CHO C3H2 C3H3 pC3H4 aC3H4 cC3H4 +C4H2 H2C4O n-C4H3 i-C4H3 C4H4 n-C4H5 i-C4H5 +C4H6 C4H612 C4H81 C4H7 +C6H2 C6H3 l-C6H4 c-C6H4 +A1 A1- +C6H5O C6H5OH C5H6 C5H5 C5H5O C5H4OH C5H4O +C3H8 nC3H7 iC3H7 C3H6 aC3H5 CH3CCH2 +CH3CHO C2H3CHO +END +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format (C < 3) and ( Qin&Scott C3 & Scott C4-C6 ) +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2*<=>H2+CO 1.500E+13 .000 .00 +O+CH2*<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 2.500E+07 1.830 220.00 ! k_opt=2*ko +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 7.750E+13 .000 1068.00 ! k_opt=1.73*ko +H+HO2<=>2OH 0.420E+14 .000 635.00 ! k_opt=0.5*ko +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH2*<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2*+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2*+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+C2H3<=>H2+C2H2 3.030E+13 .000 .00 ! k_opt=1.01*ko +H+C2H4(+M)<=>C2H5(+M) 0.783E+12 .454 1820.00 ! k_opt=1.45*ko + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2*+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2*<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2*+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 1.800E+06 2.000 2500.00 ! k_opt=0.5*ko +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 2.870E+13 .000 .00 ! k_opt=0.76*ko +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2*+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2*+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2*+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2*+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2*+H2<=>CH3+H 7.000E+13 .000 .00 +CH2*+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +CH2*+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2*+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2*+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2*+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2*+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2*+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2*+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 3.350E+06 1.830 220.00 ! k_opt=0.5*ko +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2*+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 1.212E+11 .290 11.00 ! k_opt=0.4*ko +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +! File 2a: A set of Qin (commented) & Scott's C3 (C=3) reactions. +! +!=====================! +! ! +! C3 chemistry ! +! ! +!=====================! +! +! ***** C2H3O chemistry and additional reactions for C<3 removed. ****** +! + CH3 + C2H <=> C3H3 + H 2.41E+13 0.0 0.0 ! Tsang-Hampson +! + C2H2 + CH <=> C3H2 + H 3.00E+13 0.0 0.0 ! Warnatz 83 + C2H2 + CH2 <=> C3H3 + H 1.20E+13 0.0 6620.0 ! Bohland 86 + C2H2 + CH2* <=> C3H3 + H 2.00E+13 0.0 0.0 ! Estimated + C2H2 + HCCO <=> C3H3 + CO 1.00E+11 0.0 3000.0 ! Miller-Bowman +! +! ***** Four C1 and C2 reactions removed. ***** +! +! +! Reactions of C3Hx species +! + C3H2 + O <=> C2H2 + CO 6.80E+13 0.0 0.0 ! Warnatz 82 +!C3H2 + OH <=> H + CO + C2H2 6.80E+13 0.0 0.0 ! Warnatz 82 + C3H2 + OH <=> HCO + C2H2 6.80E+13 0.0 0.0 ! War82 Prod/Miller +!C3H2 + O2 <=> HCCO + H + CO 2.00E+13 0.0 0.0 ! Miller-Melius + C3H2 + O2 <=> HCCO + H + CO 2.00E+12 0.0 1000.0 ! Miller + C3H2 + H <=> C3H3 1.00E+13 0.0 0.0 ! Estimated +! +! Propargyl Reactions +! + C3H3 + H <=> pC3H4 0.855E+13 0.0 0.0 ! Est. ! k_opt=0.57*ko +! pC3H4+AR<=>C3H3+H+AR 4.7e+18 0.00 80000. ! Qin_hidaka89 + C3H3 + H <=> aC3H4 0.825E+12 0.0 0.0 ! Est. ! k_opt=0.33*ko +! aC3H4+AR<=>C3H3+H+AR 2.00e+18 0.00 80000. ! Qin_hidaka89 +! +! Products reassigned to avoid C3H3 and C3H2 build-up +! + C3H3 + H <=> C3H2 + H2 5.00E+13 0.0 1000.0 ! Miller + C3H3 + O <=> CH2O + C2H 2.00E+13 0.0 0.0 ! Miller-Bowman + C3H3 + OH <=> C3H2 + H2O 1.42E+13 0.0 0.0 ! Miller-Bowman ! k_opt=0.71*ko + C3H3 + O2 <=> CH2CO + HCO 4.17E+10 0.0 2868.0 ! Gutman ! k_opt=1.39*ko +! C3H3+O2<=>CH2CO+HCO 1.1e+12 0.00 9219. ! Qin_est + C3H3 + HO2 <=> OH + CO + C2H3 8.00E+11 0.0 0.0 ! Estimated + C3H3 + HO2 <=> aC3H4 + O2 9.00E+11 0.0 0.0 ! EST-NEW ! k_opt=3*ko + C3H3 + HO2 <=> pC3H4 + O2 1.10E+12 0.0 0.0 ! EST-NEw ! k_opt=0.44*ko + C3H3 + HCO <=> aC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated + C3H3 + HCO <=> pC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated +! + aC3H4 + H <=> C3H3 + H2 1.30E+06 2.0 5500.0 ! <=> pC3H4 + H +! aC3H4+H<=>C3H3+H2 1.00e+12 0.00 1500. ! Qin_hidaka89 + aC3H4 + H <=> CH3CCH2 9.46E+42 -9.43 11190.0 ! WD 1 atm +!aC3H4 + H <=> CH3CCH2 8.47E+43 -9.59 12462.0 ! WD 2 atm +!aC3H4 + H <=> CH3CCH2 6.98E+44 -9.70 14032.0 ! WD 5 atm + aC3H4 + H <=> aC3H5 1.52E+59 -13.54 26949.0 ! WD 1 atm +!aC3H4 + H <=> aC3H5 3.78E+57 -12.98 26785.0 ! WD 2 atm +!aC3H4 + H <=> aC3H5 7.34E+54 -12.09 26187.0 ! WD 5 atm +! aC3H5<=>aC3H4+H 1.40e+13 0.00 59992. ! Qin_tsang91 + aC3H4 + O <=> C2H4 + CO 2.00E+07 1.8 1000.0 ! Est. See notes +! aC3H4+O<=>CO+C2H4 7.8e+12 0.00 1600. ! Qin_Westbrook84 +! aC3H4+O<=>HCO+C2H3 1.10e-02 4.613 -4243. ! Qin_dagaut92 +! aC3H4+O2<=>C3H3+HO2 4.00e+13 0.00 61500. ! Qin_dagaut92 + aC3H4 + OH <=> C3H3 + H2O 5.30E+06 2.0 2000.0 ! Refit to Liu(note +! aC3H4+OH<=>CH2CO+CH3 3.12e+12 0.00 -397. ! Qin_dagaut94 +! aC3H4+OH<=>C3H3+H2O 2.00e+07 2.00 1000. ! Qin_dagaut94 + aC3H4 + CH3 <=> C3H3 + CH4 1.30E+12 0.00 7700.0 ! Wu & Kern +! aC3H4+CH3<=>C3H3+CH4 2.00e+12 0.00 7700. ! Qin_hidaka89 + aC3H4 + C2H <=> C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated/ +! +!pC3H4 <=> cC3H4 1.73E+12 0.31 60015.0 ! WD kinf +!pC3H4 <=> cC3H4 2.84E+45 -10.45 69284.0 ! WD 0.4 atm + pC3H4 <=> cC3H4 1.20E+44 -9.92 69250.0 ! WD 1 atm +!pC3H4 <=> cC3H4 5.47E+42 -9.43 69089.0 ! WD 2 atm +!pC3H4 <=> cC3H4 3.92E+40 -8.69 68706.0 ! WD 5 atm +! +!pC3H4 <=> aC3H4 5.81E+62 -14.63 91211.0 ! WD 0.4 atm + pC3H4 <=> aC3H4 10.3E+60 -13.93 91117.0 ! WD 1 atm ! k_opt=2*ko +!pC3H4 <=> aC3H4 7.64E+59 -13.59 91817.0 ! WD 2 atm +!pC3H4 <=> aC3H4 3.12E+58 -13.07 92680.0 ! WD 5 atm +! pC3H4<=>aC3H4 2.10e+12 0.00 60000. ! Qin_hidaka89 +! +!cC3H4 <=> aC3H4 1.98E+12 0.56 42240.0 ! WD kinf +!cC3H4 <=> aC3H4 7.59E+40 -9.07 48831.0 ! WD 0.4 atm + cC3H4 <=> aC3H4 4.89E+41 -9.17 49594.0 ! WD 1 atm +!cC3H4 <=> aC3H4 8.81E+41 -9.15 50073.0 ! WD 2 atm +!cC3H4 <=> aC3H4 4.33E+41 -8.93 50475.0 ! WD 5 atm +! + pC3H4 + H <=> aC3H4 + H 6.27E+17 -0.91 10079.0 ! WD 1 atm +!pC3H4 + H <=> aC3H4 + H 1.50E+18 -1.00 10756.0 ! WD 2 atm +!pC3H4 + H <=> aC3H4 + H 1.93E+18 -1.01 11523.0 ! WD 5 atm + pC3H4 + H <=> CH3CCH2 1.66E+47 -10.58 13690.0 ! WD 1 atm +!pC3H4 + H <=> CH3CCH2 5.04E+47 -10.61 14707.0 ! WD 2 atm +!pC3H4 + H <=> CH3CCH2 9.62E+47 -10.55 15910.0 ! WD 5 atm + pC3H4 + H <=> aC3H5 4.91E+60 -14.37 31644.0 ! WD 1 atm +!pC3H4 + H <=> aC3H5 3.04E+60 -14.19 32642.0 ! WD 2 atm +!pC3H4 + H <=> aC3H5 9.02E+59 -13.89 33953.0 ! WD 5 atm +!pC3H4 + H <=> C3H3 + H2 1.15E+08 1.9 7530.0 ! <=> C2H6 + H + pC3H4 + H <=> C3H3 + H2 1.30E+06 2.0 5500.0 ! Estimated (from Wu and Kern) +! pC3H4+H<=>C3H3+H2 1.0e+12 0.00 1500. ! Qin_hidaka89 +! pC3H4+H<=>C2H2+CH3 1.30e+05 2.5 1000. ! Qin_hidaka89 +! +!pC3H4 + C3H3 <=> aC3H4 + C3H3 6.140E+06 1.740 10450. ! Estimate(CH3+C2H6) +!pC3H4 + H <=> CH3 + C2H2 1.30E+05 2.5 1000.0 ! Hidaka + pC3H4 + O <=> HCCO + CH3 2.04E+13 0.0 2250.0 ! Fontijn/split ! k_opt=2.79*ko +! pC3H4+O<=>HCCO+CH3 6.30e+12 0.00 2010. ! Qin_dagaut94 + pC3H4 + O <=> C2H4 + CO 0.58E+13 0.0 2250.0 ! Fontijn/split ! k_opt=0.58*ko +!pC3H4 + O <=> C2H3 + HCO 0.73E+13 0.0 2250.0 ! Fontijn/split +! pC3H4+O<=>C2H3+HCO 3.20e+12 0.00 2010. ! Qin_dagaut94 +!pC3H4 + O <=> C3H3 + OH 3.45e+04 2.16 4830.0 ! Fontijn +! pC3H4+O<=>CH2CO+CH2 6.40e+12 0.00 2010. ! Qin_dagaut94 +! pC3H4+O2<=>C3H3+HO2 5.00e+12 0.00 51000. ! Qin_dagaut94 +!pC3H4 + OH <=> C3H3 + H2O 3.54E+06 2.12 870.0 ! <=> C2H6 + OH (too high) + pC3H4 + OH <=> C3H3 + H2O 1.00E+06 2.0 100.0 ! This work +! pC3H4+OH<=>C3H3+H2O 2.00e+07 2.00 1000. ! Qin_dagaut94 +! pC3H4+OH<=>CH2CO+CH3 5.00e-04 4.50 -1000. ! Qin_dagaut94 + pC3H4 + C2H <=> C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated + pC3H4 + CH3 <=> C3H3 + CH4 1.80E+12 0.0 7700.0 ! Wu & Kern +! pC3H4+CH3<=>C3H3+CH4 2.00e+12 0.00 7700. ! Qin_hidaka89 +! +! +! Reactions of propane +! + C3H8+H <=> H2+nC3H7 1.30E+06 2.54 6756.0 ! TS3 + C3H8+H <=> H2+iC3H7 2.60E+06 2.40 4471.0 ! TS3 ! k_opt=2*ko +! C3H8+H<=>iC3H7+H2 1.26e+08 1.735 4864. ! Qin_yang98 +! C3H8+H<=>nC3H7+H2 1.95e+08 1.827 7463. ! Qin_yang98 + C3H8+O <=> nC3H7+OH 1.90E+05 2.68 3716.0 ! TS3 + C3H8+O <=> iC3H7+OH 4.76E+04 2.71 2106.0 ! TS3 +! C3H8+O<=>iC3H7+OH 4.77e+04 2.71 2106. ! Qin_tsang88 +! C3H8+O<=>nC3H7+OH 1.93e+05 2.68 3716. ! Qin_tsang88 + C3H8+OH <=> nC3H7+H2O 1.40E+03 2.66 527.0 ! TS3 + C3H8+OH <=> iC3H7+H2O 2.70E+04 2.39 393.0 ! TS3 +! C3H8+OH<=>iC3H7+H2O 1.84e+05 2.38 -573. ! Qin_dagaut92 +! C3H8+OH<=>nC3H7+H2O 4.16e+07 1.74 540. ! Qin_dagaut92 + C3H8+O2 <=> nC3H7+HO2 4.00E+13 0.00 50930.0 ! TS3 + C3H8+O2 <=> iC3H7+HO2 4.00E+13 0.00 47590.0 ! TS3 +! C3H8+O2<=>iC3H7+HO2 3.97e+13 0.00 47688. ! Qin_tsang88 +! C3H8+O2<=>nC3H7+HO2 3.97e+13 0.00 50867. ! Qin_tsang88 + C3H8+HO2 <=> nC3H7+H2O2 4.76E+04 2.55 16490.0 ! TS3 + C3H8+HO2 <=> iC3H7+H2O2 9.64E+03 2.60 13910.0 ! TS3 +! C3H8+HO2<=>iC3H7+H2O2 9.63e+03 2.60 13909. ! Qin_tsang88 +! C3H8+HO2<=>nC3H7+H2O2 4.76e+04 2.55 16492. ! Qin_tsang88 + C3H8+CH3 <=> CH4+nC3H7 9.03E-01 3.65 7153.0 ! TS3 + C3H8+CH3 <=> CH4+iC3H7 1.51E+00 3.46 5480.0 ! TS3 +! CH3+C3H8<=>iC3H7+CH4 1.51e+00 3.46 5480. ! Qin_tsang88 +! CH3+C3H8<=>nC3H7+CH4 9.03e-01 3.65 7153. ! Qin_tsang88 +! C2H3+C3H8<=>C2H4+iC3H7 1.02e+03 3.10 8828. ! Qin_tsang88 +! C2H3+C3H8<=>C2H4+nC3H7 6.03e+02 3.30 10501. ! Qin_tsang88 +! C2H5+C3H8<=>C2H6+iC3H7 1.20e+00 3.46 7467. ! Qin_tsang88 +! C2H5+C3H8<=>C2H6+nC3H7 9.04e-01 3.65 9140. ! Qin_tsang88 +! C3H8+aC3H5<=>iC3H7+C3H6 7.87e+01 3.30 18169. ! Qin_tsang91 +! C3H8+aC3H5<=>nC3H7+C3H6 2.35e+02 3.30 19842. ! Qin_tsang91 +! iC3H7+C3H8<=>nC3H7+C3H8 8.44e-03 4.20 8684. ! Qin_tsang88 +! CH3O+C3H8<=>CH3OH+iC3H7 1.45e+11 0.00 4570. ! Qin_tsang88 +! CH3O+C3H8<=>CH3OH+nC3H7 4.34e+11 0.00 6458. ! Qin_tsang88 +! +! Reactions of n-propyl +! + nC3H7+H(+M) <=> C3H8(+M) 3.60E+13 0.00 0.0 ! TS3 600 cm-1 + LOW / 3.01E+48 -9.32 5833.6 / + TROE / 0.498 1314.0 1314.0 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +!nC3H7+H <=> C2H5+CH3 3.40E+18 -1.33 5386.0 ! TS3 0.1 atm + nC3H7+H <=> C2H5+CH3 3.70E+24 -2.92 12505.0 ! TS3 1 atm +!nC3H7+H <=> C2H5+CH3 3.10E+27 -3.59 19059.0 ! TS3 10 atm +! + nC3H7+H <=> C3H6+H2 1.80E+12 0.00 0.0 ! TS3 + nC3H7+O <=> C2H5+CH2O 9.60E+13 0.00 0.0 ! TS3 ka+kb + nC3H7+OH <=> C3H6+H2O 2.40E+13 0.00 0.0 ! TS3 + nC3H7+O2 <=> C3H6+HO2 9.00E+10 0.00 0.0 ! TS3 +! nC3H7+O2<=>C3H6+HO2 1.00e+12 0.00 5019. ! Qin_tsang88 + nC3H7+HO2 <=> C2H5+OH+CH2O 2.40E+13 0.00 0.0 ! TS3 + nC3H7+HCO <=> C3H8+CO 6.00E+13 0.00 0.0 ! TS3 + nC3H7+CH3 <=> CH4+C3H6 1.10E+13 0.00 0.0 ! TS3 +! +! kinf : TS3 recommendation +! ko: scaled such that Pr(nC3H7+CH3) <=> Pr(C2H5+CH3) 500cm-1 +! Fc: assumed equal to Fc(C2H5+CH3) +! +! Reactions of i-propyl +! + iC3H7+H(+M) <=> C3H8(+M) 2.40E+13 0.00 0.0 ! TS3 600 cm-1 + LOW / 1.70E+58 -12.08 11263.7 / + TROE / 0.649 1213.1 1213.1 13369.7 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +!iC3H7+H <=> CH3+C2H5 5.90E+23 -2.81 10009.0 ! TS3 0.1 atm + iC3H7+H <=> CH3+C2H5 1.40E+28 -3.94 15916.0 ! TS3 1 atm +!iC3H7+H <=> CH3+C2H5 4.00E+24 -2.83 17542.0 ! TS3 10 atm +! + iC3H7+H <=> C3H6+H2 3.20E+12 0.00 0.0 ! TS3 + iC3H7+O <=> CH3CHO+CH3 9.60E+13 0.00 0.0 ! TS3 ka+kb + iC3H7+OH <=> C3H6+H2O 2.40E+13 0.00 0.0 ! TS3 + iC3H7+O2 <=> C3H6+HO2 1.30E+11 0.00 0.0 ! TS3 +! iC3H7+O2<=>C3H6+HO2 1.26e+11 0.00 0. ! Qin_tsang88 + iC3H7+HO2 <=> CH3CHO+CH3+OH 2.40E+13 0.00 0.0 ! TS3 + iC3H7+HCO <=> C3H8+CO 1.20E+14 0.00 0.0 ! TS3 + iC3H7+CH3 <=> CH4 + C3H6 2.20E+14 -0.68 0.0 ! TS3 +! +! Reactions of propene +! + C3H6+H(+M) <=> nC3H7(+M) 1.33E+13 0.00 3260.7 ! TS5 600 cm-1 + LOW / 6.26E+38 -6.66 7000.0 / + TROE / 1.000 1000.0 1310.0 48097.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! nC3H7<=>H+C3H6 1.26e+14 0.00 37000. ! Qin_westbrook84 +! nC3H7<=>CH3+C2H4 1.20e+13 0.00 30300. ! Qin_tsang88 + C3H6+H(+M) <=> iC3H7(+M) 1.33E+13 0.00 1559.8 ! TS5 600cm-1 + LOW / 8.70E+42 -7.50 4721.8 / + TROE / 1.000 1000.0 645.4 6844.3 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! iC3H7<=>H+C3H6 1.60e+13 0.00 35766. ! Qin_tsang88 +! iC3H7<=>CH3+C2H4 2.00e+10 0.00 29500. ! Qin_westbrook84 +! +!C3H6+H <=> C2H4+CH3 17.6E+16 -1.05 6461.0 ! TS5 0.1 atm*2 + C3H6+H <=> C2H4+CH3 25.76E+21 -2.39 11180.0 ! TS5 1 atm*2 ! k_opt=1.61*ko +!C3H6+H <=> C2H4+CH3 6.60E+24 -3.04 15610.0 ! TS5 10 atm*2 +! C3H6+H<=>CH3+C2H4 7.23e+12 0.00 1301. ! Qin_tsang91 +! + C3H6+H <=> aC3H5+H2 0.85E+05 2.50 2490.0 ! TS5 k(a) ! k_opt=0.5*ko +! C3H6+H<=>aC3H5+H2 1.70e+05 2.50 2492. ! Qin_tsang92 + C3H6+H <=> CH3CCH2+H2 4.00E+05 2.50 9790.0 ! TS5 k(b) + C3H6+O <=> CH2CO+CH3+H 1.20E+08 1.65 327.0 ! TS5 k(a+b) tot + C3H6+O <=> C2H5+HCO 3.50E+07 1.65 -972.0 ! TS5 k(c) +! C3H6+O<=>C2H5+HCO 1.20e+11 0.70 8959. ! Qin_tsang91 + C3H6+O <=> aC3H5+OH 1.80E+11 0.70 5880.0 ! TS5 k(d) + C3H6+O <=> CH3CCH2+OH 6.00E+10 0.70 7630.0 ! TS5 K(f) +! C3H6+O<=>C2H4+CH2O 5.89e+13 0.00 5000. ! Qin_westbrook84 +! C3H6+O<=>CH3+CH3+CO 1.17e+13 0.00 600. ! Qin_westbrook84 + C3H6+OH <=> aC3H5+H2O 3.97E+06 2.00 -298.0 ! TS5 ! k_opt=1.28*ko + C3H6+OH <=> CH3CCH2+H2O 1.10E+06 2.00 1450.0 ! TS5 +! C3H6+OH<=>C2H5+CH2O 7.90e+12 0.00 0. ! Qin_cathonnet81 +! C3H6+OH<=>CH3+CH3CHO 3.47e+11 0.00 0. ! Qin_westbrook84 +! C3H6+OH<=>aC3H5+H2O 3.12e+06 2.00 -298. ! Qin_tsang91 +! C3H6+OH<=>CH3CHCH+H2O 2.14e+06 2.00 2778. ! Qin_tsang91 +! C3H6+OH<=>CH3CCH2+H2O 1.11e+06 2.00 1451. ! Qin_tsang91 +! CH3CHCH+H<=>aC3H4+H2 3.33e+12 0.00 0. ! Qin_dagaut88 +! CH3CHCH+O<=>CH2CO+CH3 1.807e+14 0.00 0. ! Qin_dagaut88 +! CH3CHCH+CH3<=>aC3H4+CH4 1.000e+11 0.00 0. ! Qin_dagaut88 +! CH3CHCH+C2H3<=>aC3H4+C2H4 1.000e+11 0.00 0. ! Qin_dagaut88 +! CH3CHCH+C2H5<=>aC3H4+C2H6 1.000e+11 0.00 0. ! Qin_dagaut88 +! CH3CCH2+H<=>aC3H4+H2 3.33e+12 0.00 0. ! Qin_dagaut88 + C3H6+HO2 <=> aC3H5+H2O2 9.60E+03 2.60 13910.0 ! TS5 + C3H6+CH3 <=> aC3H5+CH4 2.20E+00 3.50 5675.0 ! TS5 k(c) +! C3H6+CH3<=>aC3H5+CH4 2.21e+00 3.50 5675. ! Qin_tsang91 + C3H6+CH3 <=> CH3CCH2+CH4 8.40E-01 3.50 11660.0 ! TS5 k(e) +! C3H6+C2H5<=>aC3H5+C2H6 2.23e+00 3.50 6637. ! Qin_tsang91 +! +! Reactions of allyl +! + aC3H5+H(+M) <=> C3H6(+M) 3.70E+14 0.00 0.0 ! TS5 600cm-1 ! k_opt=1.85*ko + LOW / 1.33E+60 -12.00 5967.8 / + TROE / 0.020 1096.6 1096.6 6859.5 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! C3H6<=>aC3H5+H 2.50e+15 0.00 86679. ! Qin_tsang91 +! + aC3H5+H <=> aC3H4+H2 1.80E+13 0.00 0.0 ! TS5 k(c) +! aC3H5+H<=>aC3H4+H2 1.81e+13 0.00 0. ! Qin_tsang91 + aC3H5+O <=> C2H3CHO+H 6.00E+13 0.00 0.0 ! TS5 +!aC3H5+OH <=> C2H3CHO+H+H 5.30E+37 -6.71 29306.0 ! TS5, 0.1 atm + aC3H5+OH <=> C2H3CHO+H+H 4.20E+32 -5.16 30126.0 ! TS5, 1 atm +!aC3H5+OH <=> C2H3CHO+H+H 1.60E+20 -1.56 26330.0 ! TS5, 10 atm +! + C2H3+HCO <=> C2H3CHO 1.80E+13 0.00 0.0 ! TS5 + C2H3CHO+H <=> C2H4+HCO 1.08E+12 0.454 1820.00 ! <=>C2H4+H (kinf) + C2H3CHO+O <=> C2H3+OH+CO 3.00E+13 0.00 3540.00 ! <=>CH2O+O + C2H3CHO+O <=> CH2O+CH2CO 1.90E+07 1.80 220.00 ! <=>C2H4+O + C2H3CHO+OH <=> C2H3+H2O+CO 3.43E+09 1.18 -447.00 ! <=>CH2O+OH +! + aC3H5+OH <=> aC3H4+H2O 6.00E+12 0.00 0.0 ! TS5 k(a) + aC3H5+O2 <=> aC3H4+HO2 4.99E+15 -1.40 22428.0 ! Bozzelli, 1 atm +!aC3H5+O2 <=> aC3H4+HO2 2.18E+21 -2.85 30755.0 ! Bozzelli, 10 atm +! aC3H5+O2<=>aC3H4+HO2 1.21e+12 0.00 13551. ! Qin_tsang91 + aC3H5+O2 <=> CH3+CO+CH2O 1.19E+15 -1.01 20128.0 ! Bozzelli, 1 atm +!aC3H5+O2 <=> CH3+CO+CH2O 7.14E+15 -1.21 21046.0 ! Bozzelli, 10 atm + aC3H5+O2 <=> C2H3CHO+OH 1.82E+13 -0.41 22859.0 ! Bozzelli, 1 atm +!aC3H5+O2 <=> C2H3CHO+OH 2.47E+13 -0.45 23017.0 ! Bozzelli, 10 atm +! + aC3H5+HO2 <=> C3H6+O2 2.66E+12 0.00 0.0 ! CEC + aC3H5+HO2 <=> OH+C2H3+CH2O 6.60E+12 0.00 0.0 ! CEC +!aC3H5+HO2 <=> OH+C2H3+CH2O 3.00E+12 0.00 0.0 ! CEC/2.21 +! + aC3H5+HCO <=> C3H6+CO 6.00E+13 0.00 0.0 ! TS5 +! + aC3H5+CH3 <=> aC3H4+CH4 3.00E+12 -0.32 -131.0 ! TS5 k(a) +! aC3H5+CH3<=>aC3H4+CH4 3.01e+12 -0.32 -131. ! Qin_tsang91 + aC3H5+aC3H5 <=> C3H6 + aC3H4 1.00E+13 0.00 0.0 ! Estimated + aC3H5 <=> CH3CCH2 7.06E+56 -14.08 75868.0 ! WD 1 atm +!aC3H5 <=> CH3CCH2 4.80E+55 -13.59 75949.0 ! WD 2 atm +!aC3H5 <=> CH3CCH2 4.86E+53 -12.81 75883.0 ! WD 5 atm +! aC3H5+C2H3<=>aC3H4+C2H4 2.41+12 0.00 0. ! Qin_tsang91 +! aC3H5+C2H3<=>C3H6+C2H2 4.82+12 0.00 0. ! Qin_tsang91 +! aC3H5+C2H5<=>aC3H4+C2H6 9.64e+11 0.00 -131. ! Qin_tsang91 +! aC3H5+C2H5<=>C3H6+C2H4 2.59e+12 0.00 -131. ! Qin_tsang91 +! +! Reactions of propen-2-yl +! + CH3CCH2+H <=> pC3H4+H2 3.34E+12 0.00 0.0 ! PW + CH3CCH2+O <=> CH3+CH2CO 6.00E+13 0.00 0.0 ! Estimated + CH3CCH2+OH <=> CH3+CH2CO+H 5.00E+12 0.00 0.0 ! Estimated +!CH3CCH2+O2 <=> CH3CHO+HCO 1.00E+11 0.00 0.0 ! PW/changed + CH3CCH2+O2 <=> CH3+CO+CH2O 1.00E+11 0.00 0.0 ! PW/changed + CH3CCH2+HO2 <=> CH3+CH2CO+OH 2.00E+13 0.00 0.0 ! Estimated + CH3CCH2+HCO <=> C3H6+CO 9.00E+13 0.00 0.0 ! Estimated + CH3CCH2+CH3 <=> pC3H4+CH4 1.00E+11 0.00 0.0 ! PW +! +! ***** Five reactions of CH3CHO removed. ***** +! +! +! ***** Eight reactions of CH3CO removed. ***** +! +! +! Recombination reactions of C1 and C2 species +! +! ***** Reaction CH3+HCO <=> CH3CHO removed. ***** +! + CH3+C2H2 <=> pC3H4+H 1.28E+09 1.10 13644.0 ! WD 1 atm ! k_opt=0.5*ko +!CH3+C2H2 <=> pC3H4+H 2.07E+10 0.85 14415.0 ! WD 2 atm +!CH3+C2H2 <=> pC3H4+H 2.51E+11 0.56 15453.0 ! WD 5 atm + CH3+C2H2 <=> aC3H4+H 5.14E+09 0.86 22153.0 ! WD 1 atm +!CH3+C2H2 <=> aC3H4+H 1.33E+10 0.75 22811.0 ! WD 2 atm +!CH3+C2H2 <=> aC3H4+H 9.20E+10 0.54 23950.0 ! WD 5 atm + CH3+C2H2 <=> CH3CCH2 4.99E+22 -4.39 18850.0 ! WD 1 atm +!CH3+C2H2 <=> CH3CCH2 6.00E+23 -4.60 19571.0 ! WD 2 atm +!CH3+C2H2 <=> CH3CCH2 7.31E+25 -5.06 21150.0 ! WD 5 atm + CH3+C2H2 <=> aC3H5 2.68E+53 -12.82 35730.0 ! WD 1 atm +!CH3+C2H2 <=> aC3H5 3.64E+52 -12.46 36127.0 ! WD 2 atm +!CH3+C2H2 <=> aC3H5 1.04E+51 -11.89 36476.0 ! WD 5 atm +! + CH3+C2H3(+M) <=> C3H6(+M) 2.50E+13 0.00 0.0 ! TS1 600cm-1 + LOW / 4.27E+58 -11.94 9769.8 / + TROE / 0.175 1340.6 60000.0 10139.8 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! C3H6<=>C2H3+CH3 8.39e+14 0.00 87990. ! Qin_hidaka92 +! +!CH3+C2H3 <=> aC3H5+H 1.00E+36 -6.28 22442.0 ! TS1 0.1 atm + CH3+C2H3 <=> aC3H5+H 1.50E+24 -2.83 18618.0 ! TS1 1 atm +!CH3+C2H3 <=> aC3H5+H 3.00E+08 1.65 12027.0 ! TS1 10 atm +! + CH3+C2H4 <=> nC3H7 3.30E+11 0.00 7700.0 ! KP + CH3+C2H5(+M) <=> C3H8(+M) 9.60E+14 -0.50 0.0 ! TS3 TS1 500cm-1 ! k_opt=1.96*ko + LOW / 6.80E+61 -13.42 6000.0 / + TROE / 1.000 1000.0 1433.9 5328.8 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! C3H8<=>CH3+C2H5 2.58d+232 -60.2 254600. ! Qin_2.6_to_4.2_atm +!C2H3+C2H5 <=> aC3H5+CH3 8.00E+25 -3.46 11775.0 ! TS1 0.1 atm + C2H3+C2H5 <=> aC3H5+CH3 3.90E+32 -5.22 19747.0 ! TS1 1 atm +!C2H3+C2H5 <=> aC3H5+CH3 3.90E+29 -4.24 22311.0 ! TS1 10 atm +! +! File 3a: A set of Scott's C>3 (C <=> 4, 5, 6) reactions. +! +!<=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=>! +! ! +! C4-up chemistry ! +! ! +!<=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=><=>! +! + C2H2 + C2H <=> C4H2 + H 9.60E+13 0.0 0.0 ! See notes + C2H2 + C2H <=> n-C4H3 4.50E+37 -7.68 7100.0 ! RRKM, 760 t + C2H2 + C2H <=> i-C4H3 2.60E+44 -9.47 14650.0 ! RRKM, 760 t + C2H2 + C2H3 <=> C4H4 + H 2.00E+18 -1.68 10600. ! 760 t + C2H2 + C2H3 <=> n-C4H5 9.3E+38 -8.76 12000. ! 760 t + C2H2 + C2H3 <=> i-C4H5 1.6E+46 -10.98 18600. ! 760 t + C2H4 + C2H <=> C4H4 + H 1.20E+13 0.0 0.0 ! Tsang + C2H4 + C2H3 <=> C4H6 + H 2.8E+21 -2.44 14720.0 ! 760 t + C2H3 + C2H3 <=> C4H6 1.5E+42 -8.84 12483. ! RRKM 760 t + C2H3 + C2H3 <=> i-C4H5 + H 1.2E+22 -2.44 13654. ! RRKM 760 t + C2H3 + C2H3 <=> n-C4H5 + H 2.4E+20 -2.04 15361. ! RRKM 760 t +! +! Reactions of C3Hx species +! + C3H2 + CH <=> C4H2 + H 5.00E+13 0.0 0.0 ! Estimated + C3H2 + CH2 <=> n-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated + C3H2 + CH3 <=> C4H4 + H 5.00E+12 0.0 0.0 ! Estimated + C3H2 + HCCO <=> n-C4H3 + CO 1.00E+13 0.0 0.0 ! Estimated +! +! Products reassigned to avoid C3H3 and C3H2 build-up +! + C3H3 + HCCO <=> C4H4 + CO 2.50E+13 0.0 0.0 ! Estimated + C3H3 + CH <=> i-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated + C3H3 + CH2 <=> C4H4 + H 5.00E+13 0.0 0.0 ! Estimated + i-C4H5 + H <=> C3H3 + CH3 2.00E+13 0.0 2000.0 ! Estimated + C3H3 + CH3 (+M) <=> C4H612 (+M) 1.50E+12 0.0 0.0 ! kinf assumed falloff<=>C2H3+CH3 TS1 600 cm-1 + LOW /2.60E+57 -11.94 9770.0/ + TROE /0.175 1340.6 60000.0 9769.8/ + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! + A1- + pC3H4 <=> A1 + C3H3 2.000E+12 0.0 15000.0 + A1- + aC3H4 <=> A1 + C3H3 2.000E+12 0.0 15000.0 +! +! Reactions of C4H2 +! + C4H2 + H <=> n-C4H3 1.10E+42 -8.72 15300.0 ! RRKM, 760 t + C4H2 + H <=> i-C4H3 1.10E+30 -4.92 10800.0 ! RRKM, 760 t + C4H2 + O <=> C3H2 + CO 2.70E+13 0.0 1720.0 ! Wellman + C4H2 + OH <=> H2C4O + H 6.60E+12 0.0 -410.0 ! Perry? + H2C4O + H <=> C2H2 + HCCO 5.00E+13 0.0 3000.0 ! Miller-Melius + H2C4O + OH <=> CH2CO + HCCO 1.00E+07 2.0 2000.0 ! Miller-Melius +! +! Reactions of C4H3 and C4H4 +! + n-C4H3 <=> i-C4H3 4.10E+43 -9.49 53000.0 ! RRKM, 760 t + n-C4H3 + H <=> i-C4H3 + H 2.50E+20 -1.67 10800.0 ! RRKM, 760 t + n-C4H3 + H <=> C2H2 + C2H2 6.30E+25 -3.34 10014.0 ! RRKM, 760 t + i-C4H3 + H <=> C2H2 + C2H2 2.80E+23 -2.55 10780.0 ! RRKM, 760 t + n-C4H3 + H <=> C4H4 2.00E+47 -10.26 13070.0 ! RRKM, 760 t + i-C4H3 + H <=> C4H4 3.40E+43 -9.01 12120.0 ! RRKM, 760 t + n-C4H3 + H <=> C4H2 + H2 3.00E+13 0.00 0.0 ! 0.5*C2H3+H + i-C4H3 + H <=> C4H2 + H2 6.00E+13 0.00 0.0 ! C2H3+H + n-C4H3 + OH <=> C4H2 + H2O 2.00E+12 0.00 0.0 + i-C4H3 + OH <=> C4H2 + H2O 4.00E+12 0.00 0.0 + i-C4H3 + O2 <=> HCCO + CH2CO 7.86E+16 -1.80 0.0 ! Gutman +! + C4H4 + H <=> n-C4H5 1.3E+51 -11.92 16500. ! 760 t + C4H4 + H <=> i-C4H5 4.9E+51 -11.92 17700. ! 760 t + C4H4 + H <=> n-C4H3 + H2 6.65E+05 2.53 12240.0 ! <=>(C2H4+H)/2 + C4H4 + H <=> i-C4H3 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol, /4 + C4H4 + OH <=> n-C4H3 + H2O 3.10E+07 2.0 3430.0 ! <=> C4H6 + OH + C4H4 + OH <=> i-C4H3 + H2O 1.55E+07 2.0 430.0 ! -3kcal/mol, /2 +! +! Reactions of C4H5 and 1,3-C4H6 +! + n-C4H5 <=> i-C4H5 1.5E+67 -16.89 59100. ! 760 t + n-C4H5 + H <=> i-C4H5 + H 3.1E+26 -3.35 17423. ! RRKM 760 t + C4H6 <=> i-C4H5 + H 5.7E+36 -6.27 112353. ! RRKM 760 t + C4H6 <=> n-C4H5 + H 5.3E+44 -8.62 123608. ! RRKM 760 t + n-C4H5 + H <=> C4H4 + H2 1.5E+13 0.00 0. + i-C4H5 + H <=> C4H4 + H2 3.0E+13 0.00 0. + n-C4H5 + OH <=> C4H4 + H2O 2.0E+12 0.00 0. + i-C4H5 + OH <=> C4H4 + H2O 4.0E+12 0.00 0. + n-C4H5 + O2 <=> C2H4 + CO + HCO 4.16E+10 0.00 2500. ! Gutman + i-C4H5 + O2 <=> CH2CO + CH2CHO 7.86E+16 -1.80 0.0 ! <=>i-C4H3+O2 + n-C4H5 + HCO <=> C4H6 + CO 9.00E+13 0.0 0. ! Estimated + i-C4H5 + HCO <=> C4H6 + CO 9.00E+13 0.0 0. ! Estimated +! + C4H6 + H <=> n-C4H5 + H2 1.33E+06 2.53 12240.0 ! <=> C2H4 + H + C4H6 + H <=> i-C4H5 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol,/2 + C4H6 + H <=> pC3H4 + CH3 7.00E+12 0.0 2000.0 ! Est. + C4H6+O <=> HCO+aC3H5 6.00E+08 1.45 -860.0 ! Fontijn + C4H6 + OH <=> n-C4H5 + H2O 6.20E+06 2.0 3430.0 ! refit to Liu + C4H6 + OH <=> i-C4H5 + H2O 3.10E+06 2.0 430.0 ! -3kcal/mol +! +! Reactions of 1,2-C4H6 +! + C4H612 + H <=> C4H6 + H 2.00E+13 0.0 4000.0 ! Estimated + C4H612 + H <=> i-C4H5 + H2 1.70E+05 2.5 2490.0 ! <=> C3H6+H TS5 + C4H612 + H <=> aC3H4 + CH3 2.00E+13 0.0 2000.0 ! Estimated + C4H612 + H <=> pC3H4 + CH3 2.00E+13 0.0 2000.0 ! Estimated + C4H612 + O <=> CH2CO + C2H4 1.20E+08 1.65 327.0 ! C3H6+O TS5 + C4H612 + O <=> i-C4H5 + OH 1.80E+11 0.70 5880.0 ! C3H6+O TS5 + C4H612 + OH <=> i-C4H5 + H2O 3.10E+06 2.00 -298.0 ! C3H6+OH + C4H612 <=> C4H6 1.00E+13 0.0 65000.0 ! Estimated +! +! Reactions up to benzene formation and oxidation +! +! + C4H2 + C2H <=> C6H2 + H 9.60E+13 0.0 0.0 ! <=> C2H2 + C2H + C4H2 + C2H <=> C6H3 4.50E+37 -7.68 7100.0 ! RRKM, 760 t + C3H3 + C3H3 <=> A1- + H 10.20E+12 0.0 0.0 ! k_opt=2.04*ko + C3H3 + C3H3 <=> A1 5.780E+12 0.0 0.0 ! k_opt=2.89*ko + n-C4H3 + C2H2 <=> l-C6H4 + H 2.5E+14 -0.56 10600. ! 760 t + n-C4H3 + C2H2 <=> A1- 9.6E+70 -17.77 31300. ! 760 t + n-C4H3 + C2H2 <=> c-C6H4 + H 6.9E+46 -10.01 30100. ! 760 t + C4H4 + C2H <=> l-C6H4 + H 1.20E+13 0.0 0.0 ! <=> C2H+C2H4 + n-C4H5 + C2H2 <=> A1 + H 1.6E+16 -1.33 5400. ! 760 t +! +! Reactions of C6H2 +! + C6H2 + H <=> C6H3 1.10E+30 -4.92 10800.0 ! RRKM, 760 t +! +! Reactions of C6H3 and C6H4 +! + C6H3 + H <=> C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! RRKM, 760 t + C6H3 + H <=> l-C6H4 3.40E+43 -9.01 12120.0 ! RRKM, 760 t + C6H3 + H <=> C6H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H + C6H3 + OH <=> C6H2 + H2O 4.00E+12 0.00 0.0 + C6H3+O2 <=> CO+C3H2+HCCO 5.00E+11 0.00 0.0 ! Estimated + l-C6H4 + H <=> A1- 1.7E+78 -19.72 31400. ! 760 t + l-C6H4 + H <=> c-C6H4+ H 1.4E+54 -11.70 34500. ! 760 t + l-C6H4 + H <=> C6H3 + H2 1.33E+06 2.53 9240.0 ! <=> C4H4+H + l-C6H4 + OH <=> C6H3 + H2O 3.10E+06 2.0 430.0 ! see notes + c-C6H4 + H <=> A1- 2.4E+60 -13.66 29500. ! 760 t +! +! Reactions of benzene and phenyl +! + A1 + H <=> A1- + H2 2.50E+14 0.0 16000. ! Kiefer + A1 + OH <=> A1- + H2O 1.60E+08 1.42 1450.0 ! CEC +! + A1- + H (+M) <=> A1 (+M) 1.0E+14 0.00 0. + LOW/ 6.6E+75 -16.30 7000. / + TROE / 1.0 0.1 584.9 6113. / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! +! Benzene oxidation +! + A1 + O <=> C6H5O + H 2.20E+13 0.0 4530.0 ! CEC + A1 + OH <=> C6H5OH + H 1.30E+13 0.0 10600.0 ! CEC +!A1- + O2 <=> C6H5O + O 2.10E+12 0.0 7470.0 ! LIN + A1- + O2 <=> C6H5O + O 2.60E+13 0.00 6120.0 ! (Frank et al.) +! +!C6H5O <=> CO + C5H5 2.51E+11 0.0 43900.0 ! LIN + C6H5O <=> CO + C5H5 7.41E+11 0.0 43900.0 ! Frank et al. + C6H5O + H <=> CO + C5H6 3.00E+13 0.0 0.0 ! Est. + C6H5O + O <=> HCO + 2C2H2 + CO 3.00E+13 0.0 0.0 ! Est. + C6H5O + H (+M) <=> C6H5OH (+M) 2.50E+14 0.0 0.0 ! (He et al.) + LOW/1.00E+94 -21.84 13880.0/ ! (HW, RRKM needs exam) + TROE/0.043 304.2 60000. 5896.4/ + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! + C6H5OH + H <=> C6H5O + H2 1.15E+14 0.0 12400.0 ! LIN + C6H5OH + O <=> C6H5O + OH 2.80E+13 0.0 7352.0 ! Brezinski + C6H5OH + OH <=> C6H5O + H2O 6.00E+12 0.0 0.0 ! LIN +! + C5H5 + H (+M)<=> C5H6 (+M) 1.00E+14 0.0 0.0 ! (est. EBG) + LOW/4.4E+80 -18.28 12994.0/ ! (HW, RRKM) + TROE/0.068 400.7 4135.8 5501.9/ + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ + C5H5 + O <=> n-C4H5 + CO 1.00E+14 0.0 0.0 ! Brezinsky + C5H5 + OH <=> C5H4OH + H 5.00E+12 0.0 0.0 ! Est. + C5H5 + HO2 <=> C5H5O + OH 3.00E+13 0.0 0.0 ! Brezinsky +! + C5H6 + H <=> C5H5 + H2 2.20E+08 1.77 3000.0 ! Brezinsky + C5H6 + O <=> C5H5 + OH 1.80E+13 0.0 3080.0 ! Brezinsky + C5H6 + OH <=> C5H5 + H2O 3.43E+09 1.18 -447.0 ! Brezinsky +! + C5H5O <=> n-C4H5 + CO 2.50E+11 0.0 43900.0 ! Brezinsky + C5H5O + H <=> CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. + C5H5O + O <=> CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. +! + C5H4OH <=> C5H4O + H 2.10E+13 0.0 48000.0 ! Brezinsky + C5H4OH + H <=> CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est. + C5H4OH + O <=> CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est. +! + C5H4O <=> CO + C2H2 + C2H2 1.00E+15 0.0 78000.0 ! Brezinsky + C5H4O + O <=> CO2 + 2C2H2 3.00E+13 0.0 0.0 ! Est +! + aC3H5+CH3(+M) <=> C4H81(+M) 1.00E+14 -0.32 -262.3 ! TS5 300CM-1 + LOW / 3.51E+60 -12.97 6000.0 / + TROE / 0.896 60000.0 1606.0 6118.4 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! +! Reactions of 1-butene +! +!C4H81+H <=> C2H4+C2H5 17.6E+16 -1.05 6461.0 ! <=>(C3H6+H) TS5 0.1 atm*2 + C4H81+H <=> C2H4+C2H5 16.0E+21 -2.39 11180.0 ! <=>(C3H6+H) TS5 1 atm*2 +!C4H81+H <=> C2H4+C2H5 6.60E+24 -3.04 15610.0 ! <=>(C3H6+H) TS5 10 atm*2 + C4H81+H <=> C3H6+CH3 32.0E+21 -2.39 11180.0 ! <=>(C4H81+H)*2 +! + C4H81+H <=> C4H7+H2 6.50E+05 2.54 6756.0 ! <=>(C3H8+H)/2 TS5 k(a) + C4H81+O <=> nC3H7+HCO 3.30E+08 1.45 -402.0 ! Refit to Fontijn kadd + C4H81+O <=> C4H7+OH 1.50E+13 0.00 5760.0 ! Fontijn + duplicate + C4H81+O <=> C4H7+OH 2.60E+13 0.00 4470.0 ! Fontijn + duplicate + C4H81+OH <=> C4H7+H2O 7.00E+02 2.66 527.0 ! <=>(C3H8+OH)/2 TS5 + C4H81+O2 <=> C4H7+HO2 2.00E+13 0.00 50930.0 ! <=>(C3H8+O2)/2 TS5 +!C4H81+HO2 <=> C4H7+H2O2 2.40E+04 2.55 16490.0 ! <=>(C3H8+HO2)/2 TS3 + C4H81+HO2 <=> C4H7+H2O2 1.50E+11 0.00 14900.0 ! Walker 77 (/2) + C4H81+CH3 <=> C4H7+CH4 4.50E-01 3.65 7153.0 ! <=>(C3H8+CH3)/2 TS5 k(c) +! +! Reactions of 1-buten-3-yl +! +!C4H7 <=> C4H6+H 1.55E+56 -13.46 50860.0 ! HW 0.1 atm & + C4H7 <=> C4H6+H 2.28E+52 -12.01 51230.0 ! HW 1 atm +!C4H7 <=> C4H6+H 2.25E+44 -9.39 49150.0 ! HW 10 atm +! + C4H7+H(+M) <=> C4H81(+M) 3.60E+13 0.00 0.0 ! <=>(nC3H7+H) TS3 600 cm-1 + LOW / 3.01E+48 -9.32 5833.6 / + TROE / 0.498 1314.0 1314.0 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + C4H7+H <=> CH3+aC3H5 2.00E+21 -2.00 11000.0 ! Estimated + C4H7+H <=> C4H6+H2 1.80E+12 0.00 0.0 ! <=>(nC3H7+H) TS3 + C4H7+O2 <=> C4H6+HO2 1.00E+11 0.00 0.0 ! Estimated + C4H7+HO2 <=> CH2O+OH+aC3H5 2.40E+13 0.00 0.0 ! <=>(nC3H7+HO2) TS3 + C4H7+HCO <=> C4H81+CO 6.00E+13 0.00 0.0 ! <=>(nC3H7+HCO) TS3 + C4H7+CH3 <=> C4H6+CH4 1.10E+13 0.00 0.0 ! <=>(nC3H7+CH3) +! +! Recombination reactions of C1 and C2 species +! +!C2H3+C2H4 <=> C4H7 1.21E+05 2.33 3680.0 ! HW inf & +!C2H3+C2H4 <=> C4H7 1.23E+35 -7.76 9930.0 ! HW 0.1 atm + C2H3+C2H4 <=> C4H7 7.93E+38 -8.47 14220.0 ! HW 1 atm +!C2H3+C2H4 <=> C4H7 2.99E+36 -7.40 15480.0 ! HW 10 atm +! + C2H3+C2H5(+M) <=> C4H81(+M) 1.50E+13 0.00 0.0 ! TS1 450cm-1 + LOW / 1.55E+56 -11.79 8984.5 / + TROE / 0.198 2277.9 60000.0 5723.2 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +C2H4/3.0/ pC3H4/4.0/ C3H6/4.0/ C3H8/4.0/ +! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation +! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 +! Fc: assumed equal to Fc(CH3+C2H5) +! +! PW Pitz and Westbrook +! HW Wang RRKM calcl +! CEC EC compilation +! TS1 Tsang, methane compilation +! TS3 Tsang, propane compilation +! TS4 Tsang, isobutane compilation +! TS5 Tsang, propene compilation +! TW Tsang, W. and Walker, J. A. J. Phys. Chem. 96:8378-8384 (1992). +! CW Cohen, N. and Westberg, K. R., Int. J. Chem. Kinet. 18:99 (1986) +! C Cohen, N. Int. J. Chem. Kinet. 23:397-417 (1991) +! KP Kerr and Parsonage 1972 review +! Cvetanovic Cvetanovic, R.J. J. Phys. Chem. Ref. Data 16:261, 1987. +! +END + + + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_thermo.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_thermo.dat new file mode 100644 index 00000000000..cb990a66faa --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_thermo.dat @@ -0,0 +1,403 @@ +THERMO ALL + 298.000 1000.000 5000.000 +NE L10/92NE 1 0 0 0G 200.000 6000.000 1000.00 1 + 0.25000000E 01 0. 0. 0. 0. 2 +-0.74537500E 03 0.33553227E 01 0.25000000E 01 0. 0. 3 + 0. 0. -0.74537498E 03 0.33553227E 01 0.00000000E+00 4 +C(S) P 4/83C 1 0 0 0C 200.000 5000.000 12.01100 1 + 0.14556924e+01 0.17170638e-02-0.69758410e-06 0.13528316e-09-0.96764905e-14 2 +-0.69512804e+03-0.85256842e+01-0.31087207e+00 0.44035369e-02 0.19039412e-05 3 +-0.63854697e-08 0.29896425e-11-0.10865079e+03 0.11138295e+01 4 +O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4 +O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4 +H L 7/88H 1 00 00 00G 200.000 3500.000 1000.00 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4 +H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.00 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4 +OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 8.81310600E+03 4 +H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4 +HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4 +H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4 +C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1 + 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 + 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 +-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4 +CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 + 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 + 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 + 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4 +CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 + 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 + 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 +-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4 +CH2* L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 + 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 + 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 +-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4 +CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1 + 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 + 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 +-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 1.03663400E+04 4 +CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1 + 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 +-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 +-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 1.00161980E+04 4 +CO TPIS79C 1O 1 00 00G 200.000 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0.60221825E-01-0.62890264E-04 3 + 0.36310730E-07-0.87000259E-11 0.64942270E+05 0.28658905E+02 4 +i-C6H7 H6W/94C 6H 7 0 0G 300.000 3000.000 1 + 0.20481506E+02 0.79439697E-03 0.11450761E-04-0.60991177E-08 0.91756724E-12 2 + 0.37728426E+05-0.81812073E+02-0.17099094E+01 0.62486034E-01-0.54290707E-04 3 + 0.26959682E-07-0.58999090E-11 0.44086621E+05 0.33344772E+02 4 +A1 H6W/94C 6H 6 0 0G 300.000 3000.000 1 + 0.17246994E+02 0.38420164E-02 0.82776232E-05-0.48961120E-08 0.76064545E-12 2 + 0.26646055E+04-0.71945175E+02-0.48998680E+01 0.59806932E-01-0.36710087E-04 3 + 0.32740399E-08 0.37600886E-11 0.91824570E+04 0.44095642E+02 4 +A1- H6W/94C 6H 5 0 0G 300.000 3000.000 1 + 0.14493439E+02 0.75712688E-02 0.37894542E-05-0.30769500E-08 0.51347820E-12 2 + 0.33189977E+05-0.54288940E+02-0.49076147E+01 0.59790771E-01-0.45639827E-04 3 + 0.14964993E-07-0.91767826E-12 0.38733410E+05 0.46567780E+02 4 +C5H5 L 7/89C 5H 5 0 0G 200.000 6000.000 1 + 0.10844066d+02 0.15392837d-01-0.55630421d-05 0.90189371d-09-0.54156531d-13 2 + 0.26900566d+05-0.35254948d+02-0.95903718d+00 0.31396859d-01 0.26723794d-04 3 +-0.68941872d-07 0.33301856d-10 0.30729120d+05 0.29072816d+02 0.31954258d+05 4 +C5H6 C-P10/85C 5H 6 0 0G 298.150 5000.000 1 + 0.10624320E 02 0.17735448E-01-0.62330446E-05 0.97308317E-09-0.55500130E-13 2 + 0.10772188E 05-0.35773422E 02-0.28978958E 01 0.43484777E-01-0.33511005E-05 3 +-0.31103756E-07 0.16912444E-10 0.15084742E 05 0.36894760E 02 0.16068486E 05 4 +C6H5O L12/84C 6H 5O 1 0G 300.000 5000.000 1 + 0.13833984E 02 0.17618403E-01-0.60696257E-05 0.91988173E-09-0.50449181E-13 2 +-0.69212549E 03-0.50392990E 02-0.18219433E 01 0.48122510E-01-0.46792302E-05 3 +-0.34018594E-07 0.18649637E-10 0.42429180E 04 0.33526199E 02 0.57367379E 04 4 +C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1 + 0.14912073E 02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 +-0.18375199E 05-0.55924103E 02-0.16956539E 01 0.52271299E-01-0.72024050E-05 3 +-0.35859603E-07 0.20449073E-10-0.13284121E 05 0.32542160E 02-0.11594207E 05 4 +C5H4OH L 8/89C 5H 5O 1 0G 200.000 6000.000 1 + 0.13367912d+02 0.15205785d-01-0.54592258d-05 0.88134866d-09-0.52774454d-13 2 + 0.38411506d+04-0.45920839d+02-0.12822236d+01 0.49041160d-01-0.13688997d-04 3 +-0.29133858d-07 0.19006964d-10 0.80087098d+04 0.30798358d+02 0.96365992d+04 4 +C5H4O P 1/93C 5H 4O 1 0G 300.000 3000.000 1 + 0.47927242E+01 0.29221680E-01-0.15997486E-04 0.42069049E-08-0.42815179E-12 2 + 0.22849286E+04-0.30131893E+01-0.23915355E+01 0.47363680E-01-0.30728171E-04 3 + 0.78031552E-08-0.25145729E-12 0.43740152E+04 0.34594337E+02 4 +C5H5O L 7/89C 5O 1H 5 0G 200.000 6000.000 1 + 0.12606422d+02 0.16747260d-01-0.61098574d-05 0.99676557d-09-0.60113201d-13 2 + 0.39313455d+04-0.42604277d+02 0.23042835d+00 0.32322691d-01 0.28900443d-04 3 +-0.70679977d-07 0.33406891d-10 0.80753082d+04 0.25330974d+02 4 +C4H10 P11/94C 4H 10 0 0G 300.000 3000.000 1 + 0.10526774E+02 0.23590738E-01-0.78522480E-05 0.11448408E-08-0.59827703E-13 2 +-0.20479223E+05-0.32198579E+02 0.15685419E+01 0.34652278E-01 0.68168129E-05 3 +-0.27995097E-07 0.12307742E-10-0.17129977E+05 0.17908045E+02 4 +iC4H10 P11/94C 4H 10 0 0G 300.000 3000.000 1 + 0.10846169E+02 0.23338389E-01-0.77833962E-05 0.11393807E-08-0.59918289E-13 2 +-0.21669854E+05-0.35870573E+02 0.54109489E+00 0.37860301E-01 0.55459804E-05 3 +-0.30500110E-07 0.14033357E-10-0.17977644E+05 0.21150935E+02 4 +pC4H9 P11/94C 4H 9 0 0G 300.000 3000.000 1 + 0.90131759E+01 0.23992501E-01-0.89488794E-05 0.15311024E-08-0.98216680E-13 2 + 0.47050163E+04-0.20568160E+02 0.22128506E+01 0.32808150E-01 0.35445091E-05 3 +-0.24586397E-07 0.11510570E-10 0.71406715E+04 0.17148115E+02 4 +sC4H9 P11/94C 4H 9 0 0G 300.000 3000.000 1 + 0.94263839E+01 0.21918998E-01-0.72868375E-05 0.10630334E-08-0.55649464E-13 2 + 0.31965874E+04-0.22406051E+02 0.69428423E+00 0.33113346E-01 0.62942577E-05 3 +-0.27025274E-07 0.11989315E-10 0.64175654E+04 0.26279789E+02 4 +tC4H9 P11/94C 4H 9 0 0G 300.000 3000.000 1 + 0.76607261E+01 0.23879414E-01-0.80890353E-05 0.12057521E-08-0.65009814E-13 2 + 0.16207623E+04-0.14800281E+02 0.96167553E+00 0.25735856E-01 0.15609033E-04 3 +-0.26656519E-07 0.89418010E-11 0.46564412E+04 0.24805366E+02 4 +iC4H9 P11/94C 4H 9 0 0G 300.000 3000.000 1 + 0.36943491E+01 0.36043526E-01-0.18406555E-04 0.46356137E-08-0.45862968E-12 2 + 0.53753792E+04 0.68486993E+01-0.52798452E+00 0.50164629E-01-0.37679302E-04 3 + 0.17505938E-07-0.39549774E-11 0.64430984E+04 0.28114795E+02 4 +C4H81 T 6/83C 4H 8 0 0G 300.000 5000.000 1 + 0.20535841E+01 0.34350507E-01-0.15883197E-04 0.33089662E-08-0.25361045E-12 2 +-0.21397231E+04 0.15543201E+02 0.11811380E+01 0.30853380E-01 0.50865247E-05 3 +-0.24654888E-07 0.11110193E-10-0.17904004E+04 0.21062469E+02 4 +C4H82 T 6/83C 4H 8 0 0G 300.000 5000.00 1 + 0.82797676E+00 0.35864539E-01-0.16634498E-04 0.34732759E-08-0.26657398E-12 2 +-0.30521033E+04 0.21342545E+02 0.12594252E+01 0.27808424E-01 0.87013932E-05 3 +-0.24402205E-07 0.98977710E-11-0.29647742E+04 0.20501129E+02 4 +iC4H8 T 6/83H 8C 4 0 0G 300.000 5000.0 1 + 0.44609470E+01 0.29611487E-01-0.13077129E-04 0.26571934E-08-0.20134713E-12 2 +-0.50066758E+04 0.10671549E+01 0.26471405E+01 0.25902957E-01 0.81985354E-05 3 +-0.22193259E-07 0.88958580E-11-0.40373069E+04 0.12676388E+02 4 +C4H7 AM1/94C 4H 7 0 0G 300.000 3000.000 1000.000 1 + 0.11963392E+02 0.11425305E-01 0.78948909E-06-0.19858872E-08 0.36873645E-12 2 + 0.16962977E+05-0.37542908E+02 0.28698254E+00 0.36964495E-01-0.86277441E-05 3 +-0.15051821E-07 0.89891263E-11 0.20551301E+05 0.24484467E+02 4 +iC4H7 P11/94C 4H 7 0 0G 300.000 3000.000 1 + 0.74491956E+01 0.22630504E-01-0.88095014E-05 0.14336478E-08-0.73247269E-13 2 + 0.11196182E+05-0.11947779E+02 0.34512660E+01 0.24686039E-01 0.52359514E-05 3 +-0.16130826E-07 0.53881687E-11 0.12783361E+05 0.11080150E+02 4 +C3H8 P11/94C 3H 8 0 0G 300.000 3000.000 1 + 0.75244152E+01 0.18898282E-01-0.62921041E-05 0.92161457E-09-0.48684478E-13 2 +-0.16564394E+05-0.17838375E+02 0.92851093E+00 0.26460566E-01 0.60332446E-05 3 +-0.21914953E-07 0.94961544E-11-0.14057907E+05 0.19225538E+02 4 +nC3H7 P11/94C 3H 7 0 0G 300.000 3000.000 1 + 0.77097479E+01 0.16031485E-01-0.52720238E-05 0.75888352E-09-0.38862719E-13 2 + 0.79762236E+04-0.15515297E+02 0.10491173E+01 0.26008973E-01 0.23542516E-05 3 +-0.19595132E-07 0.93720207E-11 0.10312346E+05 0.21136034E+02 4 +iC3H7 P11/94C 3H 7 0 0G 300.000 3000.000 1 + 0.65192741E+01 0.17220104E-01-0.57364217E-05 0.84130732E-09-0.44565913E-13 2 + 0.73227193E+04-0.90830215E+01 0.14449199E+01 0.20999112E-01 0.77036222E-05 3 +-0.18476253E-07 0.71282962E-11 0.94223724E+04 0.20116317E+02 4 +C3H6 120186C 3H 6 G 0300.00 5000.00 1000.00 1 + 0.06732257E+02 0.01490834E+00-0.04949899E-04 0.07212022E-08-0.03766204E-12 2 +-0.09235703E+04-0.01331335E+03 0.01493307E+02 0.02092518E+00 0.04486794E-04 3 +-0.01668912E-06 0.07158146E-10 0.01074826E+05 0.01614534E+03 4 +CH3COCH3 T 9/92C 3H 6O 1 0G 273.150 5000.0 1 + 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 +-0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 +-0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 +aC3H5 PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.65007877E+01 0.14324731E-01-0.56781632E-05 0.11080801E-08-0.90363887E-13 2 + 0.17482449E+05-0.11243050E+02 0.13631835E+01 0.19813821E-01 0.12497060E-04 3 +-0.33355555E-07 0.15846571E-10 0.19245629E+05 0.17173214E+02 4 +CH3CCH2 PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.54255528E+01 0.15511072E-01-0.56678350E-05 0.79224388E-09-0.16878034E-13 2 + 0.27843027E+05-0.33527184E+01 0.17329209E+01 0.22394620E-01-0.51490611E-05 3 +-0.67596466E-08 0.38253211E-11 0.29040498E+05 0.16568878E+02 4 +CH3CHCH PD5/98C 3H 5 0 0G 300.000 3000.000 1 + 0.53725281E+01 0.15780509E-01-0.59922850E-05 0.93089664E-09-0.36550966E-13 2 + 0.29614760E+05-0.34186478E+01 0.91372931E+00 0.26432343E-01-0.11758950E-04 3 +-0.23035678E-08 0.27715488E-11 0.30916867E+05 0.19989269E+02 4 +CH3CO T 9/92C 2H 3O 1 0G 200.000 6000.0 1000.0 1 + 0.59447731E+01 0.78667205E-02-0.28865882E-05 0.47270875E-09-0.28599861E-13 2 +-0.37873075E+04-0.50136751E+01 0.41634257E+01-0.23261610E-03 0.34267820E-04 3 +-0.44105227E-07 0.17275612E-10-0.26574529E+04 0.73468280E+01-0.12027167E+04 4 +CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.0 1000.0 1 + 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 +-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 +-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 +CH3COCH3 T 9/92C 3H 6O 1 0G 273.150 5000.0 1 + 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 +-0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 +-0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 +C2H3CHO T 6/92C 3H 4O 1 0G 298.150 3000.0 1000.0 1 + 0.48353180E+01 0.19772601E-01-0.10426628E-04 0.26525803E-08-0.26278207E-12 2 +-0.11557837E+05 0.18853144E+01 0.11529584E+01 0.28040214E-01-0.15072153E-04 3 + 0.15905842E-08 0.84930371E-12-0.10417694E+05 0.21453279E+02-0.89572567E+04 4 +END diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_transport.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_transport.dat new file mode 100644 index 00000000000..562a7c11224 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/Propane_USC_transport.dat @@ -0,0 +1,136 @@ + +AR 0 136.500 3.330 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 ! * +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH4 2 141.400 3.746 0.000 2.600 13.000 +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +HCO 2 498.000 3.590 0.000 0.000 0.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE + +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +C2H3O 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * + +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 2 252.000 4.760 0.000 0.000 1.000 ! JAM +aC3H4 1 252.000 4.760 0.000 0.000 1.000 +pC3H4 1 252.000 4.760 0.000 0.000 1.000 +cC3H4 1 252.000 4.760 0.000 0.000 1.000 + +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +i-C4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +n-C4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H4 2 357.000 5.180 0.000 0.000 1.000 ! JAM +i-C4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +n-C4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H6 2 357.000 5.180 0.000 0.000 1.000 +C4H612 2 357.000 5.180 0.000 0.000 1.000 + +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C5H5 1 357.000 5.180 0.000 0.000 1.000 +C5H6 1 357.000 5.180 0.000 0.000 1.000 + +C6H 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H3 2 357.000 5.180 0.000 0.000 1.000 ! +l-C6H4 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +n-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +l-C6H6 2 412.300 5.349 0.000 0.000 1.000 !(SVE) +n-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +C6H8 2 412.300 5.349 0.000 0.000 1.000 !(JAM) + +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +H 0 145.000 2.050 0.000 0.000 0.000 +H2 1 38.000 2.920 0.000 0.790 280.000 +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 + + +The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated +based on the critical temperature and pressure. See H. Wang and M. Frenklach, +"Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling." +Combustion and Flame, 96:163-170 (1994) + +c-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze +A1 2 464.8 5.29 0.00 10.32 0.000 ! benze +A1- 2 464.8 5.29 0.00 10.32 0.000 ! benze +c-C6H7 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4OH 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5OH 2 464.8 5.29 0.00 10.32 0.000 ! benze + +aC3H5 2 266.800 4.982 0.000 0.000 1.000 +tC3H5 2 266.800 4.982 0.000 0.000 1.000 +CH3CHCH 2 266.800 4.982 0.000 0.000 1.000 +sC3H5 2 266.800 4.982 0.000 0.000 1.000 +CH3CCH2 2 266.800 4.982 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +!C4H6 2 357.000 5.180 0.000 0.000 1.000 +iC3H7 2 266.800 4.982 0.000 0.000 1.000 +nC3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +!C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +iC4H5 2 357.000 5.176 0.000 0.000 1.000 +!C4H6 2 357.000 5.176 0.000 0.000 1.000 +C4H7 2 357.000 5.176 0.000 0.000 1.000 +iC4H7 2 357.000 5.176 0.000 0.000 1.000 +C4H81 2 357.000 5.176 0.000 0.000 1.000 +C4H82 2 357.000 5.176 0.000 0.000 1.000 +iC4H8 2 357.000 5.176 0.000 0.000 1.000 +tC4H9 2 357.000 5.176 0.000 0.000 1.000 +iC4H9 2 357.000 5.176 0.000 0.000 1.000 +pC4H9 2 357.000 5.176 0.000 0.000 1.000 +sC4H9 2 357.000 5.176 0.000 0.000 1.000 +C4H10 2 357.000 5.176 0.000 0.000 1.000 +iC4H10 2 357.000 5.176 0.000 0.000 1.000 +CH3COCH3 2 357.000 5.176 0.000 0.000 1.000 +C2H3CHO 2 357.000 5.176 0.000 0.000 1.000 +iC4H7O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 + + 1-15: Species name + 16-80: Molecular parameters + molecule index: 0 = atom, 1= linear molec. + 2 = nonlinear molec. + L-J potential well depth, e/kb (K) + L-J collision diameter, s,  + Dipole moment, f, Debye + Polarizability, `, 2 + Rotational relaxation number, Zrot at 298K + Comments + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_kinetics.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_kinetics.dat new file mode 100644 index 00000000000..4f55b580352 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_kinetics.dat @@ -0,0 +1,241 @@ +ELEMENTS + H O C N +END +SPECIES +C7H16 O2 N2 CO2 H2O +CO H2 OH CH4 C2H2 +C2H4 H2O2 HO2 +H O +CH3 CH3O +CH2 CH2O CH3O2 CH4O2 HCO +C7H15-1 C7H15-2 C7H15O2 C7H14O2H C7H14O2HO2 C7KET12 +C6H12 C5H11CHO C5H11CO C5H11 C4H9 +C3H7 C3H6 C3H5 C3H4 +C2H3 C2H5 C2H6 +!CH3HCO CH3CO HCOOCH3 COOCH3 +!N2O NO N +NO N +END +REACTIONS + C7H16 + H = C7H15-1 + H2 5.600E+07 2.0 7667.0! + C7H16 + H = C7H15-2 + H2 4.380E+07 2.0 4750.0! + C7H16 + OH = C7H15-1 + H2O 8.610E+09 1.10 1815.0! + C7H16 + OH = C7H15-2 + H2O 4.500E+09 1.30 690.5! + C7H16 + HO2 = C7H15-1 + H2O2 1.120E+13 0.0 19300.0! + C7H16 + HO2 = C7H15-2 + H2O2 1.650E+13 0.0 16950.0! + C7H16 + O2 = C7H15-1 + HO2 2.500E+13 0.0 48810.0! + C7H16 + O2 = C7H15-2 + HO2 2.000E+14 0.0 47380.0! + C7H15-1 + O2 = C7H15O2 2.000E+12 0.0 0.0! + C7H15-2 + O2 = C7H15O2 2.000E+12 0.0 0.0! + C7H15O2 = C7H14O2H 6.000E+11 0.0 20380.0! + C7H14O2H + O2 = C7H14O2HO2 4.600E+11 0.0 0.0! + C7H14O2HO2 = C7KET12 + OH 1.000E+09 0.0 7480.0! + C7KET12 = C5H11CHO + CH2O + O 1.050E+16 0.0 4.110E+4! 16 + C5H11CHO + O2 = C5H11CO + HO2 2.000E+13 0.5 4.220E+4! + C5H11CHO + OH = C5H11CO + H2O 1.000E+13 0.0 0.000E+0! + C5H11CHO + H = C5H11CO + H2 4.000E+13 0.0 4.200E+3! + C5H11CHO + O = C5H11CO + OH 5.000E+12 0.0 1.790E+3! + C5H11CHO + HO2 = C5H11CO + H2O2 2.800E+12 0.0 1.360E+4! + C5H11CHO + CH3 = C5H11CO + CH4 1.700E+12 0.0 8.440E+3! + C5H11CHO + CH3O2 = C5H11CO + CH4O2 1.000E+12 0.0 9.500E+3! + C5H11CO = C5H11 + CO 1.000E+11 0.0 9.600E+3! + C5H11 = C2H4 + C3H7 3.200E+13 0.0 28300.0! + C7H15-1 = C2H4 + C5H11 2.500E+13 0.0 28810.0! + C7H15-2 = C4H9 + C3H6 2.200E+13 0.0 28100.0! + C7H15-1 = C7H15-2 3.600E+16 0.0 80700.0! + C4H9 = C2H5 + C2H4 2.500E+13 0.0 28810.0! + C3H7 = C2H4 + CH3 9.600E+13 0.0 30950.0! + C3H7 = C3H6 + H 1.250E+14 0.0 36900.0! + C3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 4980.0! + C3H6 = C2H3 + CH3 3.150E+15 0.0 85500.0! + C3H6 + H = C3H5 + H2 5.000E+12 0.0 1500.0! + C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.0 8480.0! + C3H5 = C3H4 + H 4.000E+13 0.0 69760.0! + C3H5 + H = C3H4 + H2 1.000E+13 0.0 0.0! + C3H5 + O2 = C3H4 + HO2 6.000E+11 0.0 10000.0! + C3H4 + OH = C2H3 + CH2O 1.000E+12 0.0 0.0! + C3H4 + OH = C2H4 + HCO 1.000E+12 0.0 0.0! +! +!C2H5 + O = CH3HCO + H 5.300E+13 0.0 0.0! 23 +!C2H4 + HO2 = HCOOCH3 + H 4.040E+09 0.0 -840. ! 24 +!C2H4 + HO2 = CH3HCO + OH 2.200E+13 0.0 17200.0! 25 +!C2H4 + CH3O = CH3HCO + CH3 3.000E+13 0.0 14500.0 ! 26 +!C2H4 + CH3O2 = CH3HCO + CH3O 7.000E+13 0.0 14500.0 ! 27 +!C2H3 + OH = CH3HCO 3.000E+13 0.0 0.0! 28 +! +!CH3HCO = CH3 + HCO 7.080E+15 0.00 81760. ! 28 +!CH3HCO = CH3CO + H 5.000E+14 0.00 87860. ! 29 +!CH3HCO + O2 = CH3CO + HO2 2.000E+13 0.50 42200. ! 30 +!CH3HCO + H = CH3CO + H2 4.100E+13 0.00 4200. ! 31 +!CH3HCO + OH = CH3CO + H2O 1.000E+13 0.00 0. ! 32 +!CH3HCO + O = CH3CO + OH 5.800E+12 0.00 1790. ! 33 +!CH3HCO + CH3 = CH3CO + CH4 1.700E+12 0.0 8440.0! 34 +!CH3HCO + CH2 = CH3CO + CH3 1.660E+12 0.0 3510. ! 35 +!CH3HCO + HO2 = CH3CO + H2O2 1.700E+12 0.00 10700. ! 36 +!CH3HCO + CH3O2 = CH3CO + CH4O2 1.150E+11 0.0 10000.0! 37 +!CH3CO + O = CH3 + CO2 1.000E+13 0.00 0. ! 38 +!CH3CO + H = CH3 + HCO 1.000E+14 0.0 0. ! 39 +!CH3CO + OH = CH3 + CO + OH 3.000E+13 0.0 0. ! 40 +!CH3CO + HO2 = CH3 + CO2 + OH 3.000E+13 0.0 0. ! 42 +!CH3CO + CH3 = C2H6 + CO 5.000E+13 0.00 0. ! 43 +! +!HCOOCH3 = HCO + CH3O 3.200E+09 1.60 51800. ! 44 +!HCOOCH3 = CO2 + CH4 2.950E+09 0.00 24500. ! 45 +!HCOOCH3 + O = COOCH3 + OH 5.300E+11 0.60 1470. ! 46 +!HCOOCH3 + H = COOCH3 + H2 1.600E+08 1.60 1000. ! 47 +!HCOOCH3 + OH = COOCH3 + H2O 1.200E+09 1.30 -150. ! 48 +!HCOOCH3 + HO2 = COOCH3 + H2O2 4.000E+12 0.00 6100. ! 49 +!HCOOCH3 + CH3 = COOCH3 + CH4 1.000E-02 4.50 1800. ! 50 +!COOCH3 = CH3 + CO2 8.730E+42 -8.62 22400. ! 51 +! + CH3O + CO = CH3 + CO2 1.570E+14 0.00 11800. !CGS 52 + CH3O + M = CH2O + H + M 1.000E+14 0.00 25000. !CGS 53 + CH3O + H = CH2O + H2 2.000E+13 0.00 0. !CGS 54 + CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. !CGS 55 + CH3O + O = CH2O + OH 1.000E+13 0.00 0. !CGS 56 + CH3O + O2 = CH2O + HO2 1.200E+11 0.00 2600. !CGS 57 10 + CH3 + HO2 = CH3O + OH 5.000E+13 0.00 0. !CGS 58 + CH3 + O2 = CH3O + O 4.670E+13 0.00 30000. !CGS 59 + CH3 + O2 = CH2O + OH 3.800E+11 0.00 9000. !CGS 60 4.8 9000 + CH3 + O2 = CH3O2 3.020E+59 -15.0 17204. !CGS 61 3.02 + CH3O2 + HO2 = CH4O2 + O2 4.630E+11 0.0 -2583. !CGS 24 + CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. !CGS 25 + CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. !CGS 26 2.410E+13 + CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. !CGS 27 + CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. !CGS 28 + CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. !CGS 29 + CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. !CGS 30 + CH3O2 + CH3O2 = CH3O + CH3O + O2 2.800E+11 0.0 -780. !CGS 31 11 + CH3O2 + H2O2 = CH4O2 + HO2 2.400E+12 0.0 10000. !CGS 32 + CH4O2 = CH3O + OH 3.000E+16 0.0 42920. !CGS 33 6.000E+16 + CH3O2 + C2H4 = C2H3 + CH4O2 7.100E+11 0.0 17110. !CGS 34 + CH4O2 + OH = CH3O2 + H2O 1.000E+13 0.0 -258. !CGS 35 ! 8.2 + CH4O2 + O = CH3O2 + OH 2.000E+13 0.0 4750. ! + CH3 + O = CH2O + H 8.000E+13 0.00 0. !CGS 36 + CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. !CGS 37 + CH3 + OH = CH2O + H2 4.000E+12 0.00 0. !CGS 38 + CH3O + H = CH3 + OH 1.000E+14 0.00 0. !CGS 39 + CO + O + M = CO2 + M 6.170E+14 0.00 3000. !CGS 40 + CO + OH = CO2 + H 3.510E+07 1.30 -758. !CGS 41 + CO + O2 = CO2 + O 1.600E+13 0.00 41000. !CGS 42 + HO2 + CO = CO2 + OH 5.800E+13 0.00 22930. !CGS 43 +! + H2 + O2 = OH + OH 1.700E+13 0.00 47780. !CGS 44 + H2 + OH = H2O + H 1.170E+09 1.30 3626. !CGS 45 + O + OH = O2 + H 4.000E+14 -0.50 0. !CGS 46 + O + H2 = OH + H 5.060E+04 2.67 6290. !CGS 47 + H + HO2 = O + H2O 3.100E+10 0.00 3590. !CGS 48 + O + OH + M = HO2 + M 1.000E+16 0.00 0. !CGS 49 + H2O/21./ CO2/5.0/ H2/3.3/ CO/2.0/ + H + O2 + M = HO2 + M 3.600E+17 -0.72 0. !CGS 50 + H2O/21./ CO2/5.0/ H2/3.3/ CO/2.0/ + OH + HO2 = H2O + O2 7.500E+12 0.00 0. !CGS 51 + H + HO2 = OH + OH 1.700E+14 0.0 875. !CGS 52 + O + HO2 = O2 + OH 1.400E+13 0.00 1073. !CGS 53 + OH + OH = O + H2O 6.000E+08 1.30 0. !CGS 54 + H + H + M = H2 + M 1.000E+18 -1.00 0. !CGS 55 + H2/0./ H2O/0./ CO2/0./ + H + H + H2 = H2 + H2 9.200E+16 -0.60 0. !CGS 56 + H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. !CGS 57 + H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. !CGS 58 + H + OH + M = H2O + M 1.600E+22 -2.00 0. !CGS 59 + H + O + M = OH + M 6.200E+16 -0.60 0. !CGS 60 + O + O + M = O2 + M 1.890E+13 0.00 -1788. !CGS 61 + H + HO2 = H2 + O2 1.250E+13 0.00 0. !CGS 62 + HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. !CGS 63 + H2O2 + M = OH + OH + M 4.300E+16 0.00 45500. !CGS 64 + H2O/21./ CO2/5.0/ H2/3.3/ CO/2.0/ + H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. !CGS 65 + H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. !CGS 66 + H2O2 + H = H2O + OH 1.000E+13 0.00 3590. !CGS + H2O2 + O = H2O + O2 8.400E+11 0.00 4260. !CGS + H2O2 + O = OH + HO2 2.000E+13 0.00 5900. !CGS + H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. !CGS +! +!CO2 + N = NO + CO 1.900E+11 0.00 3400. !CGS 67 +!N2O + O = N2 + O2 1.400E+12 0.00 10810. !CGS 68 +!N2O + O = NO + NO 2.900E+13 0.00 23150. !CGS 69 +!N2O + H = N2 + OH 4.400E+14 0.00 18880. !CGS 70 +!N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !CGS +!N2O + M = N2 + O + M 1.300E+11 0.00 59620. !CGS +!N + NO = N2 + O 3.270E+12 0.30 0. !CGS +!N + O2 = NO + O 6.400E+09 1.00 6280. !CGS +!N + OH = NO + H 7.333E+13 0.00 1120. !CGS +! + CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. !CGS + CH2O + O = HCO + OH 1.800E+13 0.00 3080. !CGS + CH2O + H = HCO + H2 2.190E+08 1.80 3000. !CGS + CH2O + OH = HCO + H2O 2.430E+10 1.20 -447. !CGS 09 + CH2O + HO2 = HCO + H2O2 3.000E+12 0.00 8000. !CGS 12 + CH2O + M = CO + H2 + M 6.250E+15 0.00 69540. !CGS + CH2O + M = HCO + H + M 4.000E+23 -1.66 91120. !CGS +!H2 + CO = CH2O 4.300E+07 1.50 79600. !CGS + HCO + HCO = CH2O + CO 3.010E+13 0.00 0. !CGS + HCO + OH = H2O + CO 1.000E+14 0.00 0. !CGS + HCO + H = H2 + CO 1.190E+13 0.30 0. !CGS + HCO + O = OH + CO 3.000E+13 0.00 0. !CGS + HCO + O = H + CO2 3.000E+13 0.00 0. !CGS + HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. !CGS + HCO + M = H + CO + M 1.870E+17 -1.00 17000. !CGS +!HCO + H + M = CH2O + M 1.000E+12 0.48 -260. !CGS + HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0. !CGS + CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. !CGS +!CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. !CGS + CH4 + H = CH3 + H2 6.600E+08 1.60 10840. !CGS + CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. !CGS + CH4 + O = CH3 + OH 1.020E+09 1.50 8604. !CGS 99 + CH4 + HO2 = CH3 + H2O2 1.000E+13 0.00 18700. !CGS 100 + CH4 + CH2 = CH3 + CH3 4.000E+12 0.00 -570. !CGS 101 + CH3 + CH2O = CH4 + HCO 5.500E+03 2.80 6000. !CGS 102 + CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. !CGS 103 + CH3 + H = CH4 1.900E+36 -7.00 9050. !CGS 104 + CH3 + H = CH2 + H2 9.000E+13 0.00 15100. !CGS 105 + CH3 + CH3O = CH4 + CH2O 4.300E+14 0.00 0. !CGS 106 3.3 + CH3 + CH3 = C2H6 2.700E+53 -12.0 19400. !CGS + CH3 + CH3 = C2H5 + H 4.990E+12 .100 10600. !CGS +!CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. !CGS + CH2 + OH = CH2O + H 2.500E+13 0.00 0. !CGS 107 + CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. !CGS 108 + CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. !CGS 109 + CH2 + O2 = CO + H2O 2.000E+10 0.00 -1000. !CGS 110 + CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. !CGS 111 + CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. !CGS + CH2 + O2 = CO + OH + H 8.600E+10 0.00 -500. ! + CH2 + CH2 = C2H2 + H2 1.200E+13 0.0 800. ! + CH2 + CH2 = C2H2 + H + H 1.200E+14 0.0 800. ! + CH2 + CO2 = CH2O + CO 1.000E+11 0.00 1000. !CGS 112 + CH3 + HCO = CH2O + CH2 3.000E+13 0.00 0. !CGS 113 + CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. !CGS 114 + CH3 + CH3 = C2H4 + H2 1.000E+15 0.00 31000. !CGS 115 + CH3 + CH2 = C2H4 + H 3.000E+13 0.00 -570. !CGS 116 + C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. !CGS 117 + C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. !CGS 118 + C2H4 + O = CH2O + CH2 3.000E+04 1.88 180. !CGS 119 + C2H4 + O = C2H3 + OH 1.510E+07 1.91 3790. !CGS 120 + C2H4 + OH = CH2O + CH3 6.000E+13 0.0 960. !CGS 121 ! 13 + C2H4 + HO2 = C2H3 + H2O2 7.100E+11 0.0 17110. !CGS 122 + C2H4 + OH = C2H3 + H2O 8.020E+13 0.00 5955. !CGS 123 ! 6.02 5955 + C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. !CGS 124 + C2H4 + M = C2H3 + H + M 2.600E+17 0.0 96570. !CGS 125 + C2H4 + H = C2H5 2.600E+43 -9.25 52580. !CGS 126 + C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. !CGS 127 + C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200. !CGS 128 + C2H4 + O2 = C2H3 + HO2 4.200E+14 0.00 57590. !CGS 128 ! 14 + C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700. !CGS 129 ! 14 + C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. !CGS 130 + C2H2 + O2 = HCO + HCO 4.000E+12 0.00 28000. !CGS 2.0 + C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. !CGS 131 + C2H2 + H + M = C2H3 + M 5.540E+12 0.00 2410. !CGS 132 + C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. !CGS 133 + C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. !CGS 134 + C2H3 + OH = C2H2 + H2O 3.000E+13 0.00 0. !CGS 135 + C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. !CGS 136 + C2H3 + HCO = C2H4 + CO 6.034E+13 0.0 0. !CGS 137 + C2H3 + C2H3 = C2H2 + C2H4 1.450E+13 0.0 0.0 + C2H3 + O = C2H2 + OH 1.000E+13 0.0 0.0 + C2H2 + OH = CH3 + CO 4.830E-04 4.00 -2000. !CGS 138 + C2H3 = C2H2 + H 4.600E+40 -8.80 46200. + N+NO<=>N2+O 3.500E+13 .000 330.00 + N+O2<=>NO+O 2.650E+12 .000 6400.00 + N+OH<=>NO+H 7.333E+13 .000 1120.00 +END diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_thermo.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_thermo.dat new file mode 100644 index 00000000000..77b3816cdfc --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_thermo.dat @@ -0,0 +1,171 @@ +THERMO ALL + 300.000 1000.000 5000.000 +O2 0H 0O 2C 0N 0G 300.000 5000.000 1000.00 1 + 0.36975780E+01 0.61351970E-03-0.12588420E-06 0.17752810E-10-0.11364350E-14 2 +-0.12339300E+04 0.31891660E+01 0.32129360E+01 0.11274860E-02-0.57561500E-06 3 + 0.13138770E-08-0.87685540E-12-0.10052490E+04 0.60347380E+01 4 +N2 0H 0O 0C 0N 2G 300.000 5000.000 1000.00 1 + 0.29266400E+01 0.14879770E-02-0.56847610E-06 0.10097040E-09-0.67533510E-14 2 +-0.92279770E+03 0.59805280E+01 0.32986770E+01 0.14082400E-02-0.39632220E-05 3 + 0.56415150E-08-0.24448550E-11-0.10209000E+04 0.39503720E+01 4 +CO2 0H 0O 2C 1N 0G 300.000 5000.000 1000.00 1 + 0.44536230E+01 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+ 0.21091061E-06-0.75434596E-10-0.64066516E+04 0.77332987E+02 4 +C5H11CHO 0H 12O 1C 6N 0G 300.000 5000.000 1000.00 1 + 0.17056251E+02 0.31448165E-01-0.11504415E-04 0.19253079E-08-0.12134162E-12 2 +-0.38354637E+05-0.59738538E+02-0.94654431E+01 0.14486955E+00-0.23937517E-03 3 + 0.22348944E-06-0.80714409E-10-0.31859136E+05 0.70274384E+02 4 +C5H11CO 0H 11O 1C 6N 0G 300.000 5000.000 1000.00 1 + 0.16831476E+02 0.29028146E-01-0.10632720E-04 0.17814270E-08-0.11238685E-12 2 +-0.19486547E+05-0.56936301E+02-0.79979694E+01 0.13505272E+00-0.22356638E-03 3 + 0.20889279E-06-0.75485227E-10-0.13394778E+05 0.64827769E+02 4 +C5H11 0H 11O 0C 5N 0G 300.000 5000.000 1000.00 1 + 0.10652565E+02 0.31390240E-01-0.11930198E-04 0.21128988E-08-0.14199110E-12 2 +-0.56224204E+04-0.27441179E+02-0.26243123E+00 0.58569897E-01-0.40074923E-04 3 + 0.20523362E-07-0.66723901E-11-0.22122139E+04 0.30345425E+02 4 +END diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_transport.dat b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_transport.dat new file mode 100644 index 00000000000..14c4e3f3d4b --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Chemkin/nHeptane_Chalmers_transport.dat @@ -0,0 +1,999 @@ + +! UCRL-WEB-204236 +! REVIEW AND RELEASE DATE: MAY 19, 2004. +! +AR 0 136.500 3.330 0.000 0.000 0.000 +RR 0 136.500 3.330 0.000 0.000 0.000 +AS 0 1045.500 4.580 0.000 0.000 0.000 ! MEC +ASH 1 199.300 4.215 0.000 0.000 1.000 ! MEC +ASH2 2 229.600 4.180 0.000 0.000 1.000 ! MEC +C 0 71.400 3.298 0.000 0.000 0.000 ! * +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2H 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 265.300 3.721 0.000 0.000 1.000 ! NMM +C2H4 2 238.400 3.496 0.000 0.000 1.500 ! NMM +C2H5 2 247.500 4.350 0.000 0.000 1.500 ! NMM +C2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +HOCH2O 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +O2C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O 2 470.600 4.410 0.000 0.000 1.500 ! NMM +PC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +SC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +O2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJP +C2H6 2 247.500 4.350 0.000 0.000 1.500 ! NMM +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H2(S) 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4 1 324.8 4.29 0.0 0.0 1.0 +C4H3 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C3H4O 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +H2CCHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH2CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +C2H3CO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +!C2H5CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH2CH2CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +C2H5CO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH3COCH3 2 435.500 4.860 0.000 0.000 1.000 ! NMM +CH3COCH2 2 435.500 4.860 0.000 0.000 1.000 ! NMM +AC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-A 1 324.800 4.290 0.000 0.000 1.000 ! NMM +PC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-P 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4C 2 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H6 2 307.800 4.140 0.000 0.000 1.000 ! NMM +C3H6OH 2 487.900 4.820 0.000 0.000 1.000 ! NMM +HOC3H6O2 2 487.900 4.820 0.000 0.000 1.000 ! NMM +!C3H6O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H5O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +C4H6 2 357.000 4.720 0.000 0.000 1.000 ! NMM +IC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +NC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +!IC3H7O 2 468.300 4.760 0.000 0.000 1.000 ! NMM +!NC3H7O 2 487.900 4.820 0.000 0.000 1.000 ! NMM +C3H8 2 303.400 4.810 0.000 0.000 1.000 ! NMM +C4H 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +CH3CHCCH 2 355.000 4.650 0.000 0.000 1.000 ! NMM +IC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-4 2 355.000 4.650 0.000 0.000 1.000 ! C4H8 WJP +C4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-1 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM +!IC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +PC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +SC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +TC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +IC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +PC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +TC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +SC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +PC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +PC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +IC4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +!IC4H7OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +O2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +O2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-2O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +IO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! * +C4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +!C4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +!IC4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C5H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H3 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H5 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H6 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H7 2 408.000 5.200 0.000 0.000 1.000 ! NMM +CYC5H7 2 408.000 5.200 0.000 0.000 1.000 ! +C5H8 2 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H4 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5(L) 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +OKETPHNL 2 450.000 5.500 0.000 0.000 1.000 ! +C6H4O2 2 450.000 5.500 0.000 0.000 1.000 +C5H4O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H4OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C6H5C2H 2 468.500 5.230 0.000 0.000 1.000 ! NMM +LC6H5 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H4C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H3 2 426.300 5.510 0.000 0.000 1.000 +C6H6 2 468.500 5.230 0.000 10.30 1.000 ! NMM +C6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H8 2 468.500 5.230 0.000 0.000 1.000 ! NMM +C6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! NMM +C6H4CH3 2 495.300 5.680 0.000 0.000 1.000 ! NMM +CH3C6H4 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CHO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CH2OH 2 622.400 5.530 0.000 0.000 1.000 ! NMM +OC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +HOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +XYLYLENE 2 523.600 6.182 0.000 0.000 1.000 +XYLYLRAD 2 523.600 6.182 0.000 0.000 1.000 +C6H5C2H5 2 523.600 5.960 0.000 0.000 1.000 ! NMM +ACH3C2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3C2H5 2 523.600 5.960 0.000 0.000 1.000 +ACH2RC2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3CH3 2 523.600 5.960 0.000 0.000 1.000 ! +ACH3RCH2 2 523.600 5.960 0.000 0.000 1.000 +C6H9 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C6H10 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C8H16-C 2 538.1 6.112 0.0 0.0 1.0 ! TCPC +C8H16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TCPC +IC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! NMM +C6H5CHCH 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H5CCH2 2 546.200 6.000 0.000 0.000 1.000 +C6H5C2H 2 534.300 5.710 0.770 0.000 1.000 ! NMM +C6H5C2 2 534.300 5.710 0.000 0.000 1.000 ! NMM +C6H4C2H3 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H4C2H 2 534.300 5.710 0.000 0.000 1.000 ! NMM +AAC2H5 2 695.000 6.530 0.000 0.000 1.000 +AAC2H3 2 689.800 6.500 0.000 0.000 1.000 +AARCCH2 2 689.800 6.500 0.000 0.000 1.000 +AACCH 2 689.800 6.500 0.000 0.000 1.000 +ARACCH 2 689.800 6.500 0.000 0.000 1.000 +ARAC2H3 2 687.200 6.490 0.000 0.000 1.000 +C6H5CCO 2 588.200 5.940 0.000 0.000 1.0001 +C10H7 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7O 2 630.400 6.180 0.000 0.000 1.000 ! NMM +AC2H3C2H5 2 630.400 6.180 0.000 0.000 1.000 +AC2H3C2H3 2 630.400 6.180 0.000 0.000 1.000 +C10H8 2 630.400 6.180 0.000 16.50 1.000 ! NMM +C10H9 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H10 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7CH2 2 660.00 6.350 0.000 0.000 1.000 ! NMM +AACH3CH2 2 660.0 6.350 0.000 0.000 1.000 +C10H7OH 2 663.45 6.362 0.000 0.000 1.000 +C10H7CH3 2 660.0 6.350 0.000 0.000 1.000 ! NMM +FLRNTHN 2 812.3 7.170 0.000 0.000 1.000 ! NMM +ACEPHEN 2 812.3 7.170 0.000 0.000 1.000 +ANTHRACN 2 772.0 6.960 0.000 25.40 1.000 +CH3INDENE 2 625.0 6.150 0.000 0.000 1.000 +CH3INDENYL 2 625.0 6.150 0.000 0.000 1.000 +AAACH3 2 783.9 6.995 0.000 0.000 1.000 +P1HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P5HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P1HANOXY 2 783.9 6.995 0.000 0.000 1.000 +P5HANOXY 2 783.9 6.995 0.000 0.000 1.000 +AAARCH2 2 783.9 6.995 0.000 0.000 1.000 +AAAC2H5 2 816.6 7.160 0.000 0.000 1.000 +AAAC2H3 2 812.0 7.137 0.000 0.000 1.000 +PHNTHRN 2 772.0 6.960 0.000 38.80 1.000 +PENTANAPH 2 772.0 6.960 0.000 0.000 1.000 +PENAPRAD 2 772.0 6.960 0.000 0.000 1.000 +P1HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 ! NMM +P5HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 +PYRENE 2 834.9 7.240 0.000 0.000 1.000 ! NMM +CY5PYREN 2 862.0 7.382 0.000 0.000 1.000 +H4PENTDEF 2 834.9 7.240 0.000 0.000 1.000 +H4PDFRAD 2 834.9 7.240 0.000 0.000 1.000 +PYRENYL 2 834.9 7.240 0.000 0.000 1.000 ! NMM +DHPYRENE 2 834.9 7.240 0.000 0.000 1.000 +BENZOAP 2 832.5 7.550 1.400 0.000 1.000 ! NMM +SMILEY 2 832.5 7.550 0.000 0.000 1.000 +BENZOGHI 2 832.5 7.550 0.000 0.000 1.000 +CPENTACD 2 832.5 7.550 0.000 0.000 1.000 +ACEC10H8 2 695.4 6.760 0.000 0.000 1.000 ! NMM +ACEC10H7 2 695.4 6.760 0.000 0.000 1.000 +INDENE 2 588.6 5.960 0.650 0.000 1.000 ! NMM +INDENYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDENE 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDNYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3FLRNE 2 712.6 6.890 0.000 0.000 1.000 +CH3FLRNL 2 712.6 6.890 0.000 0.000 1.000 +FLRENE 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLP 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLA 2 712.6 6.890 0.000 0.000 1.000 +CH2FLRNE 2 712.6 6.890 0.000 0.000 1.000 +C6H5C5H5 2 783.800 6.640 0.000 0.000 1.000 +C6H5C5H4 2 783.800 6.640 0.000 0.000 1.000 +BIBENZYL 2 783.800 6.640 0.000 0.000 1.000 ! NMM +STILBENE 2 772.0 6.960 0.000 0.000 1.000 ! NMM +STILBNRD 2 772.0 6.960 0.000 0.000 1.000 ! NMM +ANTHRACN 2 772.0 6.960 0.000 0.000 1.000 ! NMM +DHANTHRN 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTOL 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTLR 2 772.0 6.960 0.000 0.000 1.000 +DMDP 2 712.6 6.890 0.000 0.000 1.000 +DMDPRD 2 712.6 6.890 0.000 0.000 1.000 +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +SCH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCCH2 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 +CH3CHCCH2 2 357.100 4.720 0.000 0.000 1.000 +CH2CH2CCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +AC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-A 2 316.000 4.220 0.000 0.000 1.000 +CH2CHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CHCHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CHCHCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +C2H3O1,2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +C2H3O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +C2H4O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +CH2O 2 498.000 3.590 0.000 0.000 2.000 +OCHO 2 498.000 3.590 0.000 0.000 2.000 ! WJP +HCOH 2 498.000 3.590 0.000 0.000 1.000 +H2CO 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH2HCO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CHOCHO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +CHOCO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +HCO2H 2 481.800 3.626 1.7 0.000 1.000 ! CH3OH +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCCH3 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +TC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-T 2 316.000 4.220 0.000 0.000 1.000 +CH3CHCH 2 316.000 4.220 0.000 0.000 1.000 ! NMM +SC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-S 2 316.000 4.220 0.000 0.000 1.000 +CH3CH2CCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3HCO 2 436.000 3.970 0.000 0.000 2.000 +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +HOCHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO2 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3H 2 436.000 3.970 0.000 0.000 2.000 ! WJP +HO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +O2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH3O2 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH3O2H 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH4O2 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +F 0 80.000 2.750 0.000 0.000 0.000 +F2 1 125.700 3.301 0.000 1.600 3.800 +H 0 145.000 2.050 0.000 0.000 0.000 +GAH 1 335.500 4.240 0.000 0.000 1.000 ! MEC +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCC 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCC(S) 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CCCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! OS/JM +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +H2S 2 301.000 3.600 0.000 0.000 1.000 ! OIS +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCCCHCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HCO+ 1 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HF 1 330.000 3.148 1.920 2.460 1.000 ! SV/MEC +HF0 1 352.000 2.490 1.730 0.000 5.000 +HF1 1 352.000 2.490 1.730 0.000 5.000 +HF2 1 352.000 2.490 1.730 0.000 5.000 +HF3 1 352.000 2.490 1.730 0.000 5.000 +HF4 1 352.000 2.490 1.730 0.000 5.000 +HF5 1 352.000 2.490 1.730 0.000 5.000 +HF6 1 352.000 2.490 1.730 0.000 5.000 +HF7 1 352.000 2.490 1.730 0.000 5.000 +HF8 1 352.000 2.490 1.730 0.000 5.000 +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +HSO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +O3 2 180.000 4.100 0.000 0.000 2.000 +OH 1 80.000 2.750 0.000 0.000 0.000 +S 0 847.000 3.839 0.000 0.000 0.000 ! OIS +S2 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SH 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SO 1 301.000 3.993 0.000 0.000 1.000 ! OIS +SO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +SO3 2 378.400 4.175 0.000 0.000 1.000 ! OIS +SIH4 2 207.6 4.084 0.000 0.000 1.000 ! MEC +SIH3 2 170.3 3.943 0.000 0.000 1.000 ! MEC +SIH2 2 133.1 3.803 0.000 0.000 1.000 ! MEC +SIH 1 95.8 3.662 0.000 0.000 1.000 ! MEC +SI 0 3036. 2.910 0.000 0.000 0.000 ! MEC +SI2H6 2 301.3 4.828 0.000 0.000 1.000 ! MEC +SI2H5 2 306.9 4.717 0.000 0.000 1.000 ! MEC +SI2H4 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI2H3 2 318.2 4.494 0.000 0.000 1.000 ! MEC +SI2H2 2 323.8 4.383 0.000 0.000 1.000 ! MEC +SI2 1 3036. 3.280 0.000 0.000 1.000 ! MEC +SI3 2 3036. 3.550 0.000 0.000 1.000 ! MEC +SIF3 2 309.6 4.359 0.000 0.000 1.000 ! MEC +SIF3NH2 2 231.0 4.975 0.000 0.000 1.000 ! MEC +SIF4 2 171.9 4.880 0.000 0.000 1.000 ! SVE +SIHF3 2 180.8 4.681 0.000 0.000 1.000 ! MEC +H2SISIH2 2 312.6 4.601 0.000 0.000 1.000 ! MEC +H3SISIH 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI3H8 2 331.2 5.562 0.000 0.000 1.000 ! MEC +ASH3 2 259.8 4.145 0.000 0.000 1.000 ! MEC +AS2 1 1045.5 5.510 0.000 0.000 1.000 ! MEC +GAME3 2 378.2 5.52 0.000 0.000 1.000 ! MEC +GAME2 2 675.8 5.22 0.000 0.000 1.000 ! MEC +GAME 2 972.7 4.92 0.000 0.000 1.000 ! MEC +GA 0 2961.8 4.62 0.000 0.000 0.000 ! MEC +K 0 850. 4.25 0.000 0.000 1.000 ! SINGH +KOH 2 1213. 4.52 0.000 0.000 1.000 ! SINGH +KO2 2 1213. 4.69 0.000 0.000 1.000 ! SINGH +KH 1 93.3 3.542 0.000 0.000 1.000 ! SINGH +K+ 0 850. 4.25 0.000 0.000 1.000 ! SINGH +E 0 850. 425. 0.000 0.000 1.000 ! SINGH +KCL 1 1989. 4.186 0.000 0.000 1.000 ! SINGH +CL 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +CL- 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +HCL 1 344.7 3.339 1.084 0.000 1.000 ! SINGH +KO 1 383.0 3.812 0.000 0.000 1.000 ! SINGH +NC10H22 2 540.0 7.085 0.0 0.0 1.0 ! TCPC +NC10H22O 2 600.6 7.229 1.8 0.0 1.0 ! TCPC +335C10H22 2 522.0 6.873 0.0 0.0 1.0 ! WJP +2255C10H22 2 497.3 6.899 0.0 0.0 1.0 ! WJP +IC8H18 2 458.5 6.414 0.0 0.0 1.0 ! WJP +AC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +BC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +CC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +DC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +1C8H17OH 2 581.3 6.506 2.0 0.0 1.0 ! TCPC +AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +1C8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +JC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H15 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H14 2 485.6 6.440 0.3 0.0 1.0 ! WJP +NC7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPC +C7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPC +C7H15-1 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-2 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-3 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-4 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15O2 2 561.0 6.317 1.7 0.0 1.0 +C7H14O2H 2 561.0 6.317 1.7 0.0 1.0 +C7H14O2HO2 2 600.6 7.229 1.8 0.0 1.0 +NEOC7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +2-4C7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +QC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +PC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +OC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +NC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +XC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +YC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +ZC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +1C7H15OH 2 561.0 6.317 1.7 0.0 1.0 ! TCPC +C7H15O-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-7 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-7O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14O1-2 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-6 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +NC7KET12 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +C7KET12 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET13 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET14 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET15 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET21 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET23 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET24 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET25 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET26 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET31 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET32 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET34 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET35 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET36 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET37 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET41 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET42 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET43 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +1C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-2 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H14-3 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H13 2 457.8 6.173 0.3 0.0 1.0 ! WJP +IBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! TCPC +O-C7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +YC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +NC6H14 2 427.4 5.946 0.0 0.0 1.0 ! WJP +NEOC6H14 2 406.1 5.842 0.0 0.0 1.0 ! WJP +XC6H14 2 416.7 5.852 0.0 0.0 1.0 ! WJP +3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +IC6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C2H5COC3H7-N 2 498.6 6.009 2.0 0.0 1.0 ! TCPC +FC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +GC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +HC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +AC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +BC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C-C6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +DC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +EC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +1C6H13OH 2 541.5 5.674 1.8 0.0 1.0 ! TCPC +FC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +GC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +HC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +AC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +BC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +C-C6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +DC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +EC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +NEOC6H12 2 397.9 5.767 0.0 0.0 1.0 ! WJP +KC6H12 2 435.9 5.807 0.0 0.0 1.0 ! WJP +JC6H12 2 415.3 5.794 0.0 0.0 1.0 ! WJP +C-C6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +C-C6H12-C 2 411.9 5.860 0.0 0.0 1.0 ! WJP +H-C6H12 2 430.6 5.843 0.0 0.0 1.0 ! WJP +H-C6H12-C 2 433.6 5.825 0.0 0.0 1.0 ! WJP +BC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +3C6H12 2 431.5 5.859 0.0 0.0 1.0 ! WJP +3C6H12-C 2 428.9 5.830 0.3 0.0 1.0 ! WJP +2C6H12 2 429.6 5.829 0.0 0.0 1.0 ! WJP +2C6H12-C 2 432.4 5.827 0.0 0.0 1.0 ! WJP +1C6H12 2 423.2 5.834 0.4 0.0 1.0 ! WJP +AC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +DC6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +NEOC6H11 2 397.9 5.767 0.0 0.0 1.0 ! WJP +C6H11OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11O1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C6H11O1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +IC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +NC3H7COOC2H5 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET12 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET13 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET14 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET15 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET21 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET23 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET24 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET25 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET31 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET32 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC3H7COOC3H7-N 2 467.0 6.548 1.8 0.0 1.0 ! TCPC +NC6KET12 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET13 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET14 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET15 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET21 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET23 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET24 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET25 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET26 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET31 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET32 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET34 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET35 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET36 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP +NC5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP +IC5H12 2 382.1 5.548 0.0 0.0 1.0 ! WJP +NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP +NC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-1 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-3 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-4 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-5 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +1C5H11OH 2 523.2 5.664 1.7 0.0 1.0 ! TCPC +IC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJP +IC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP +1C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +2C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +3C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +AC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +BC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +CC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +DC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H9OOH-14 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9OOH-15 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9O-14 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C5H9O-15 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +NEO-C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! TCPC +C2H5COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +PC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +SC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +IC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJP +NC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJP +NC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! TCPC +NC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-3 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET12 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET13 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET14 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET21 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET23 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET24 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C-C5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP +BC5H10 2 391.4 5.550 0.0 0.0 1.0 ! WJP +AC5H10 2 386.6 5.532 0.5 0.0 1.0 ! WJP +2C5H10 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H10-2 2 396.8 5.458 0.0 0.0 1.0 ! WJP +1C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H10-1 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H9 2 396.8 5.458 0.0 0.0 1.0 ! WJP +IC5H9 2 386.6 5.532 0.5 0.0 1.0 ! WJP +NC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +C4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +IC4H10 2 335.7 5.208 0.1 0.0 1.0 ! WJP +NC4H9OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP TCPC, N-BUTANOL +IC4H7OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +IC4H6OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +C4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C4H7O1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +IC3H7CHO 2 436.4 5.352 0.0 0.0 1.0 ! TCPC +TC3H6O2CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6O2HCO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OHCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5O2HCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +AC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +AC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H3CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H5CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-1 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-2 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-3 2 464.2 5.009 2.6 0.0 1.0 ! WJP +SC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +SC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +C2H5OCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +CH3CHOCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +C2H5COCH3 2 454.0 5.413 3.3 0.0 1.0 ! TCPC +C2H5COCH2 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C2H3COCH3 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C3KET12 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET13 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET21 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H7CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H6CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC4H8 2 344.5 5.089 0.5 0.0 1.0 ! WJP +2-C4H8 2 354.1 5.135 0.0 0.0 1.0 ! WJP +2-C4H8-S 2 359.7 5.076 0.3 0.0 1.0 ! WJP +1-C4H8 2 345.7 5.088 0.3 0.0 1.0 ! WJP +1,3-C4H6 2 350.4 4.984 0.0 0.0 1.0 ! WJP +1,2-C4H6 2 370.3 4.984 0.4 0.0 1.0 ! WJP +C3H6O 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-3 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-2 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C2H5CHO 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +NC3H7OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +CH3OC2H5 2 364.6 4.998 1.2 0.0 1.0 ! WJP +IC3H5OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +TC3H6OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +NC3H7O 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2H 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7O 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2H 2 459.5 5.036 1.7 0.0 1.0 ! WJP +C3H5OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +C2H3CHO 2 428.8 4.958 2.9 0.0 1.0 ! WJP +CH2CCH2OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +A-AC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-BC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COC2H5 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COCH3 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +AC3H5CHCOCH3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +A-CC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +B-CC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +B-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +C2H5CHCO 2 436.950 5.016 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4P 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4S 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-1 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-43 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-44 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-4 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-4 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10OOH1-5 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +C5H11-1 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-2 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-3 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-4 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-5 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-4 2 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-5 2 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C6H11 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H12-1 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-2 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-3 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-2 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O3-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H13-1 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-2 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-3 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-1 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-2 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-1 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-2 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-3 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-3 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +CC4H8O 2 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +CC5H10 2 437.102 5.017 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +C-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +CH2CH2COCH3 2 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH2CHOOHCOCH3 2 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCHO 2 387.860 4.687 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCOCH3 2 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH3CHOOCOCH3 2 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O 2 447.639 5.086 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2 2 502.115 5.429 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2H 2 505.403 5.449 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4P 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4S 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H5 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH2 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH3 2 485.716 5.327 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH2 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH3 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COCH3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H3 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4P 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4S 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COCH2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC4H6Q2-II 2 597.176 5.992 0.000 0.000 0.000 !FLAMEMASTER +IC4H7-I1 2 380.022 4.633 0.000 0.000 0.000 !FLAMEMASTER +IC4H7OOH 2 498.949 5.410 0.000 0.000 0.000 !FLAMEMASTER +IC4H8O 2 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-I 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-IO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-T 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-TO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2H 2 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +IC4KETII 2 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC4KETIT 2 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAC 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAD 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCD 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDC 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4P 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4S 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COCH2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NEO-C5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH-O2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O 2 495.769 5.390 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H12 2 444.347 5.064 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2-N 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KEJOL 2 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KET 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KETOX 2 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +O2C4H8CHO 2 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +O2HC4H8CO 2 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +SC3H5COCH2 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COCH3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8CHO 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-I 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-IO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2H 2 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +CH2O2HCHO 2 436.000 3.970 0.000 0.000 2.000 !WJP BASED ON CH3CHO +O2HC4H7CHO 2 464.2 5.009 2.6 0.0 1.0 !WJP BASED ON NC3H7CHO +CH3CHOOHCOCH3 2 454.0 5.413 3.3 0.0 1.0 !WJP BASED ON METHYLETHYLKETONE (C2H5COCH3) +IC3H6CHCHO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +IC3H6CHCO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +AC3H5CHCHO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +C4H8OH-1O2 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +C4H8OH-2O2 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +IC4H8O2H-I 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +IC4H8O2H-T 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +TC4H8O2H-I 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Ethylene_TianfengLu.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Ethylene_TianfengLu.fds new file mode 100644 index 00000000000..eb03f2582ee --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Ethylene_TianfengLu.fds @@ -0,0 +1,2397 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.708 , + FORMULA='N2.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298677,0.0014082404,-3.963222e-06,5.641515e-09,-2.444854e-12,-1020.8999,3.950372, + POLYNOMIAL_COEFF(1:7,2)= 2.92664,0.0014879768,-5.68476e-07,1.0097038e-10,-6.753351e-15,-922.7977,5.980528, + ENTHALPY_OF_FORMATION= 0.00142 , +/ +&SPEC ID='H2', + PR_GAS= 0.69 , + FORMULA='H2.0', + SIGMALJ= 2.92 , + EPSILONKLJ= 38.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.34433112,0.00798052075,-1.9478151e-05,2.01572094e-08,-7.37611761e-12,-917.935173,0.683010238, + POLYNOMIAL_COEFF(1:7,2)= 3.3372792,-4.94024731e-05,4.99456778e-07,-1.79566394e-10,2.00255376e-14,-950.158922,-3.20502331, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.05 , + EPSILONKLJ= 145.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,7.05332819e-13,-1.99591964e-15,2.30081632e-18,-9.27732332e-22,25473.6599,-0.446682853, + POLYNOMIAL_COEFF(1:7,2)= 2.50000001,-2.30842973e-11,1.61561948e-14,-4.73515235e-18,4.98197357e-22,25473.6599,-0.446682914, + ENTHALPY_OF_FORMATION= 217.99743 , +/ +&SPEC ID='O', + PR_GAS= 0.67 , + FORMULA='O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.1682671,-0.00327931884,6.64306396e-06,-6.12806624e-09,2.11265971e-12,29122.2592,2.05193346, + POLYNOMIAL_COEFF(1:7,2)= 2.56942078,-8.59741137e-05,4.19484589e-08,-1.00177799e-11,1.22833691e-15,29217.5791,4.78433864, + ENTHALPY_OF_FORMATION= 249.17392 , +/ +&SPEC ID='O2', + PR_GAS= 0.712 , + FORMULA='O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.78245636,-0.00299673416,9.84730201e-06,-9.68129509e-09,3.24372837e-12,-1063.94356,3.65767573, + POLYNOMIAL_COEFF(1:7,2)= 3.28253784,0.00148308754,-7.57966669e-07,2.09470555e-10,-2.16717794e-14,-1088.45772,5.45323129, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='OH', + PR_GAS= 0.763 , + FORMULA='H1.0O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.99201543,-0.00240131752,4.61793841e-06,-3.88113333e-09,1.3641147e-12,3615.08056,-0.103925458, + POLYNOMIAL_COEFF(1:7,2)= 3.09288767,0.000548429716,1.26505228e-07,-8.79461556e-11,1.17412376e-14,3858.657,4.4766961, + ENTHALPY_OF_FORMATION= 39.34692 , +/ +&SPEC ID='H2O', + PR_GAS= 0.736 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.605 , + EPSILONKLJ= 572.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19864056,-0.0020364341,6.52040211e-06,-5.48797062e-09,1.77197817e-12,-30293.7267,-0.849032208, + POLYNOMIAL_COEFF(1:7,2)= 3.03399249,0.00217691804,-1.64072518e-07,-9.7041987e-11,1.68200992e-14,-30004.2971,4.9667701, + ENTHALPY_OF_FORMATION= -241.82489 , +/ +&SPEC ID='HO2', + PR_GAS= 0.755 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30179801,-0.00474912051,2.11582891e-05,-2.42763894e-08,9.29225124e-12,294.80804,3.71666245, + POLYNOMIAL_COEFF(1:7,2)= 4.0172109,0.00223982013,-6.3365815e-07,1.1424637e-10,-1.07908535e-14,111.856713,3.78510215, + ENTHALPY_OF_FORMATION= 12.55194 , +/ +&SPEC ID='H2O2', + PR_GAS= 0.736 , + FORMULA='H2.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.27611269,-0.000542822417,1.67335701e-05,-2.15770813e-08,8.62454363e-12,-17702.5821,3.43505074, + POLYNOMIAL_COEFF(1:7,2)= 4.16500285,0.00490831694,-1.90139225e-06,3.71185986e-10,-2.87908305e-14,-17861.7877,2.91615662, + ENTHALPY_OF_FORMATION= -135.87937 , +/ +&SPEC ID='CH', + PR_GAS= 0.763 , + FORMULA='C1.0H1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.48981665,0.000323835541,-1.68899065e-06,3.16217327e-09,-1.40609067e-12,70797.2934,2.08401108, + POLYNOMIAL_COEFF(1:7,2)= 2.87846473,0.000970913681,1.44445655e-07,-1.30687849e-10,1.76079383e-14,71012.4364,5.48497999, + ENTHALPY_OF_FORMATION= 597.33526 , +/ +&SPEC ID='CH2', + PR_GAS= 0.763 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.76267867,0.000968872143,2.79489841e-06,-3.85091153e-09,1.68741719e-12,46004.0401,1.56253185, + POLYNOMIAL_COEFF(1:7,2)= 2.87410113,0.00365639292,-1.40894597e-06,2.60179549e-10,-1.87727567e-14,46263.604,6.17119324, + ENTHALPY_OF_FORMATION= 392.33353 , +/ +&SPEC ID='CH2*', + PR_GAS= 0.759 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19860411,-0.00236661419,8.2329622e-06,-6.68815981e-09,1.94314737e-12,50496.8163,-0.769118967, + POLYNOMIAL_COEFF(1:7,2)= 2.29203842,0.00465588637,-2.01191947e-06,4.17906e-10,-3.39716365e-14,50925.9997,8.62650169, + ENTHALPY_OF_FORMATION= 429.89045 , +/ +&SPEC ID='CH3', + PR_GAS= 0.761 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.6735904,0.00201095175,5.73021856e-06,-6.87117425e-09,2.54385734e-12,16444.9988,1.60456433, + POLYNOMIAL_COEFF(1:7,2)= 2.28571772,0.00723990037,-2.98714348e-06,5.95684644e-10,-4.67154394e-14,16775.5843,8.48007179, + ENTHALPY_OF_FORMATION= 146.89932 , +/ +&SPEC ID='CH4', + PR_GAS= 0.709 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.746 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 5.14987613,-0.0136709788,4.91800599e-05,-4.84743026e-08,1.66693956e-11,-10246.6476,-4.64130376, + POLYNOMIAL_COEFF(1:7,2)= 0.074851495,0.0133909467,-5.73285809e-06,1.22292535e-09,-1.0181523e-13,-9468.34459,18.437318, + ENTHALPY_OF_FORMATION= -74.59965 , +/ +&SPEC ID='CO', + PR_GAS= 0.722 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.65 , + EPSILONKLJ= 98.1 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.57953347,-0.00061035368,1.01681433e-06,9.07005884e-10,-9.04424499e-13,-14344.086,3.50840928, + POLYNOMIAL_COEFF(1:7,2)= 2.71518561,0.00206252743,-9.98825771e-07,2.30053008e-10,-2.03647716e-14,-14151.8724,7.81868772, + ENTHALPY_OF_FORMATION= -110.52949 , +/ +&SPEC ID='CO2', + PR_GAS= 0.726 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.763 , + EPSILONKLJ= 244.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.35677352,0.00898459677,-7.12356269e-06,2.45919022e-09,-1.43699548e-13,-48371.9697,9.90105222, + POLYNOMIAL_COEFF(1:7,2)= 3.85746029,0.00441437026,-2.21481404e-06,5.23490188e-10,-4.72084164e-14,-48759.166,2.27163806, + ENTHALPY_OF_FORMATION= -393.5082 , +/ +&SPEC ID='HCO', + PR_GAS= 0.759 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.22118584,-0.00324392532,1.37799446e-05,-1.33144093e-08,4.33768865e-12,3839.56496,3.39437243, + POLYNOMIAL_COEFF(1:7,2)= 2.77217438,0.00495695526,-2.48445613e-06,5.89161778e-10,-5.33508711e-14,4011.91815,9.79834492, + ENTHALPY_OF_FORMATION= 41.9998 , +/ +&SPEC ID='CH2O', + PR_GAS= 0.727 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.79372315,-0.00990833369,3.73220008e-05,-3.79285261e-08,1.31772652e-11,-14308.9567,0.6028129, + POLYNOMIAL_COEFF(1:7,2)= 1.76069008,0.00920000082,-4.42258813e-06,1.00641212e-09,-8.8385564e-14,-13995.8323,13.656323, + ENTHALPY_OF_FORMATION= -108.5795 , +/ +&SPEC ID='CH3O', + PR_GAS= 0.732 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.106204,0.007216595,5.338472e-06,-7.377636e-09,2.07561e-12,978.6011,13.152177, + POLYNOMIAL_COEFF(1:7,2)= 3.770799,0.007871497,-2.656384e-06,3.944431e-10,-2.112616e-14,127.83252,2.929575, + ENTHALPY_OF_FORMATION= 16.3036 , +/ +&SPEC ID='C2H2', + PR_GAS= 0.733 , + FORMULA='C2.0H2.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 0.808681094,0.0233615629,-3.55171815e-05,2.80152437e-08,-8.50072974e-12,26428.9807,13.9397051, + POLYNOMIAL_COEFF(1:7,2)= 4.14756964,0.00596166664,-2.37294852e-06,4.67412171e-10,-3.61235213e-14,25935.9992,-1.23028121, + ENTHALPY_OF_FORMATION= 228.19895 , +/ +&SPEC ID='H2CC', + PR_GAS= 0.738 , + FORMULA='C2.0H2.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.2815483,0.0069764791,-2.3855244e-06,-1.2104432e-09,9.8189545e-13,48621.794,5.920391, + POLYNOMIAL_COEFF(1:7,2)= 4.278034,0.0047562804,-1.6301009e-06,2.5462806e-10,-1.4886379e-14,48316.688,0.64023701, + ENTHALPY_OF_FORMATION= 414.78627 , +/ +&SPEC ID='C2H3', + PR_GAS= 0.751 , + FORMULA='C2.0H3.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.21246645,0.00151479162,2.59209412e-05,-3.57657847e-08,1.47150873e-11,34859.8468,8.51054025, + POLYNOMIAL_COEFF(1:7,2)= 3.016724,0.0103302292,-4.68082349e-06,1.01763288e-09,-8.62607041e-14,34612.8739,7.78732378, + ENTHALPY_OF_FORMATION= 299.73878 , +/ +&SPEC ID='C2H4', + PR_GAS= 0.741 , + FORMULA='C2.0H4.0', + SIGMALJ= 3.971 , + EPSILONKLJ= 280.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.95920148,-0.00757052247,5.70990292e-05,-6.91588753e-08,2.69884373e-11,5089.77593,4.09733096, + POLYNOMIAL_COEFF(1:7,2)= 2.03611116,0.0146454151,-6.71077915e-06,1.47222923e-09,-1.25706061e-13,4939.88614,10.3053693, + ENTHALPY_OF_FORMATION= 52.49976 , +/ +&SPEC ID='C2H5', + PR_GAS= 0.743 , + FORMULA='C2.0H5.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30646568,-0.00418658892,4.97142807e-05,-5.99126606e-08,2.30509004e-11,12841.6265,4.70720924, + POLYNOMIAL_COEFF(1:7,2)= 1.95465642,0.0173972722,-7.98206668e-06,1.75217689e-09,-1.49641576e-13,12857.52,13.4624343, + ENTHALPY_OF_FORMATION= 118.65769 , +/ +&SPEC ID='C2H6', + PR_GAS= 0.742 , + FORMULA='C2.0H6.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.29142492,-0.0055015427,5.99438288e-05,-7.08466285e-08,2.68685771e-11,-11522.2055,2.66682316, + POLYNOMIAL_COEFF(1:7,2)= 1.0718815,0.0216852677,-1.00256067e-05,2.21412001e-09,-1.9000289e-13,-11426.3932,15.1156107, + ENTHALPY_OF_FORMATION= -83.85116 , +/ +&SPEC ID='HCCO', + PR_GAS= 0.755 , + FORMULA='C2.0H1.0O1.0', + SIGMALJ= 2.5 , + EPSILONKLJ= 150.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.2517214,0.017655021,-2.3729101e-05,1.7275759e-08,-5.0664811e-12,20059.449,12.490417, + POLYNOMIAL_COEFF(1:7,2)= 5.6282058,0.0040853401,-1.5934547e-06,2.8626052e-10,-1.9407832e-14,19327.215,-3.9302595, + ENTHALPY_OF_FORMATION= 177.41087 , +/ +&SPEC ID='CH2CO', + PR_GAS= 0.736 , + FORMULA='C2.0H2.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.1358363,0.0181188721,-1.73947474e-05,9.34397568e-09,-2.01457615e-12,-7042.91804,12.215648, + POLYNOMIAL_COEFF(1:7,2)= 4.51129732,0.00900359745,-4.16939635e-06,9.23345882e-10,-7.94838201e-14,-7551.05311,0.632247205, + ENTHALPY_OF_FORMATION= -47.69978 , +/ +&SPEC ID='CH2CHO', + PR_GAS= 0.75 , + FORMULA='C2.0H3.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.4090624,0.010738574,1.8914925e-06,7.1585831e-09,2.8673851e-12,1521.4766,9.5714535, + POLYNOMIAL_COEFF(1:7,2)= 5.9756699,0.0081305914,-2.7436245e-06,4.0703041e-10,-2.1760171e-14,490.32178,-5.0320879, + ENTHALPY_OF_FORMATION= 25.3372 , +/ +&SPEC ID='CH3CHO', + PR_GAS= 0.735 , + FORMULA='C2.0H4.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 4.7294595,-0.0031932858,4.7534921e-05,-5.7458611e-08,2.1931112e-11,-21572.878,4.1030159, + POLYNOMIAL_COEFF(1:7,2)= 5.4041108,0.011723059,-4.2263137e-06,6.8372451e-10,-4.0984863e-14,-22593.122,-3.4807917, + ENTHALPY_OF_FORMATION= -166.18923 , +/ +&SPEC ID='aC3H5', + PR_GAS= 0.751 , + FORMULA='C3.0H5.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.3631835,0.019813821,1.249706e-05,-3.3355555e-08,1.5846571e-11,19245.629,17.173214, + POLYNOMIAL_COEFF(1:7,2)= 6.5007877,0.014324731,-5.6781632e-06,1.1080801e-09,-9.0363887e-14,17482.449,-11.24305, + ENTHALPY_OF_FORMATION= 171.15062 , +/ +&SPEC ID='C3H6', + PR_GAS= 0.747 , + FORMULA='C3.0H6.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.493307,0.02092518,4.486794e-06,-1.668912e-08,7.158146e-12,1074.826,16.14534, + POLYNOMIAL_COEFF(1:7,2)= 6.732257,0.01490834,-4.949899e-06,7.212022e-10,-3.766204e-14,-923.5703,-13.31335, + ENTHALPY_OF_FORMATION= 20.45459 , +/ +&SPEC ID='nC3H7', + PR_GAS= 0.749 , + FORMULA='C3.0H7.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.0491173,0.026008973,2.3542516e-06,-1.9595132e-08,9.3720207e-12,10312.346,21.136034, + POLYNOMIAL_COEFF(1:7,2)= 7.7097479,0.016031485,-5.2720238e-06,7.5888352e-10,-3.8862719e-14,7976.2236,-15.515297, + ENTHALPY_OF_FORMATION= 97.84153 , +/ +&REAC ID='R1', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.30000e+13 , + E= 60303.992 , + N_T= 0.0 , + SPEC_ID_NU= 'H','O2' , 'O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R2', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+04 , + E= 26317.36 , + N_T= 2.67 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.16000e+08 , + E= 14351.12 , + N_T= 1.51 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.57000e+04 , + E= -8828.24 , + N_T= 2.4 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R5', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+18 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,0.0,0.0,0.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R6', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+16 , + THIRD_EFF_ID= 'H2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.6 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R7', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.25 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R8', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.50000e+20 , + THIRD_EFF_ID= 'CO2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R9', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+22 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,0.73,3.65 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R10', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+17 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H','O' , 'OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R11', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+17 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.75,3.6,2.4,15.4 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'O' , 'O2' , + NU= -2.0 , 1.0 / +&REAC ID='R12', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+18 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CO','CO2','H2O','N2','O2' , + THIRD_EFF= 3.0,3.0,1.5,0.75,1.5,0.0,0.0,0.0 , + E= 0.0 , + N_T= -0.86 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R13', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+20 , + THIRD_EFF_ID= 'O2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.72 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R14', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65200e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.76 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R15', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+19 , + THIRD_EFF_ID= 'N2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.24 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R16', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.40000e+13 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= -0.37 , + A_LOW_PR= 2.30000e+18 , + E_LOW_PR= -7112.8 , + N_T_LOW_PR= -0.9 , + A_TROE= 0.7346 , + T1_TROE= 1756.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'OH' , 'H2O2' , + NU= -2.0 , 1.0 / +&REAC ID='R17', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.97000e+12 , + E= 2807.464 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.66000e+13 , + E= 3430.88 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.08000e+13 , + E= 1255.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R20', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','O' , 'O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.64000e+13 , + E= -2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+11 , + E= -6819.92 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+14 , + E= 50208.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.21000e+07 , + E= 21756.8 , + N_T= 2.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R25', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 15062.4 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R26', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.63000e+06 , + E= 16736.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H2O2','O' , 'HO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R27', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.75000e+12 , + E= 1338.88 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R28', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.80000e+14 , + E= 39999.04 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R29', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.02000e+14 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O','O2' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,3.5,2.0,6.0,6.0 , + E= 12552.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O' , 'CO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R30', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.76000e+07 , + E= 292.88 , + N_T= 1.228 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R31', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+07 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 333046.4 , + N_T= 1.5 , + A_LOW_PR= 5.07000e+27 , + E_LOW_PR= 352920.4 , + N_T_LOW_PR= -3.42 , + A_TROE= 0.932 , + T1_TROE= 1540.0 , + T3_TROE= 197.00000000000003 , + SPEC_ID_NU= 'CO','H2' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R32', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+12 , + E= 199995.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O2' , 'CO2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R33', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 98742.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','HO2' , 'CO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R34', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.70000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R35', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','OH' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R36', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10700e+08 , + E= 6987.28 , + N_T= 1.79 , + SPEC_ID_NU= 'CH','H2' , 'CH2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R37', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.71000e+12 , + E= -3158.92 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H2O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R38', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O2' , 'HCO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R39', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 2.69000e+28 , + E_LOW_PR= 8100.224 , + N_T_LOW_PR= -3.74 , + A_TROE= 0.5757 , + T1_TROE= 1652.0 , + T3_TROE= 237.00000000000003 , + SPEC_ID_NU= 'CH','CO' , 'HCCO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R40', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.40000e+12 , + E= 2886.96 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CO2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R41', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.09000e+12 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= -1087.84 , + N_T= 0.48 , + A_LOW_PR= 1.35000e+24 , + E_LOW_PR= 5962.2 , + N_T_LOW_PR= -2.57 , + A_TROE= 0.7824 , + T1_TROE= 2755.0 , + T3_TROE= 271.0 , + SPEC_ID_NU= 'H','HCO' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R42', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.34000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R43', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R44', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R45', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','OH' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R46', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.87000e+17 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R47', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.60000e+12 , + E= 1673.6 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O2' , 'CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R48', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+16 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= -0.8 , + A_LOW_PR= 3.20000e+27 , + E_LOW_PR= 5146.32 , + N_T_LOW_PR= -3.14 , + A_TROE= 0.68 , + T1_TROE= 1995.0 , + T3_TROE= 78.0 , + SPEC_ID_NU= 'CH2','H' , 'CH3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R49', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+05 , + E= 30250.32 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R50', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R51', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.05600e+13 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R52', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.64000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,2.0 / +&REAC ID='R53', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R54', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.13000e+07 , + E= 12552.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R55', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HO2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R56', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.10000e+11 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 18869.84 , + N_T= 0.5 , + A_LOW_PR= 2.69000e+33 , + E_LOW_PR= 29685.48 , + N_T_LOW_PR= -5.11 , + A_TROE= 0.5907 , + T1_TROE= 1226.0 , + T3_TROE= 275.0 , + SPEC_ID_NU= 'CH2','CO' , 'CH2CO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R57', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R58', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R59', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 2510.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','N2' , 'CH2','N2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R60', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H' , 'CH','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R61', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R62', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R63', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R64', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R65', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R66', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O2' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R67', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H2O' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R68', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R69', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO2' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R70', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO2' , 'CH2O','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R71', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 10878.4 , + N_T= 0.454 , + A_LOW_PR= 2.20000e+30 , + E_LOW_PR= 23263.04 , + N_T_LOW_PR= -4.8 , + A_TROE= 0.758 , + T1_TROE= 1555.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'CH2O','H' , 'CH3O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R72', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.30000e+10 , + E= 13702.6 , + N_T= 1.05 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R73', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.90000e+13 , + E= 14811.36 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R74', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.43000e+09 , + E= -1870.248 , + N_T= 1.18 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R75', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 167360.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O2' , 'HCO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R76', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','HO2' , 'H2O2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R77', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.46000e+13 , + E= -2154.76 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R78', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.27000e+16 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 1602.472 , + N_T= -0.63 , + A_LOW_PR= 2.47700e+33 , + E_LOW_PR= 10208.96 , + N_T_LOW_PR= -4.76 , + A_TROE= 0.783 , + T1_TROE= 2941.0 , + T3_TROE= 74.0 , + SPEC_ID_NU= 'CH3','H' , 'CH4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R79', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.43000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R80', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+07 , + E= 22677.28 , + N_T= 1.6 , + SPEC_ID_NU= 'CH3','OH' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R81', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50100e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH2*','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R82', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.08300e+13 , + E= 120499.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R83', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+10 , + E= 37404.96 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R84', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH4','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R85', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.34000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R86', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.45000e+04 , + E= 21673.12 , + N_T= 2.47 , + SPEC_ID_NU= 'CH3','H2O2' , 'CH4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R87', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH3' , 'C2H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R88', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.48000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'CH4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R89', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 2.20000e+48 , + E_LOW_PR= 21338.4 , + N_T_LOW_PR= -9.588 , + A_TROE= 0.6173 , + T1_TROE= 2078.0 , + T3_TROE= 13.076000000000002 , + SPEC_ID_NU= 'CH3','HCO' , 'CH3CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R90', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.32000e+03 , + E= 24518.24 , + N_T= 2.81 , + SPEC_ID_NU= 'CH2O','CH3' , 'CH4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R91', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R92', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R93', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.12000e+16 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 2594.08 , + N_T= -0.97 , + A_LOW_PR= 1.77000e+50 , + E_LOW_PR= 26024.48 , + N_T_LOW_PR= -9.67 , + A_TROE= 0.5325 , + T1_TROE= 1038.0 , + T3_TROE= 151.0 , + SPEC_ID_NU= 'CH3' , 'C2H6' , + NU= -2.0 , 1.0 / +&REAC ID='R94', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.99000e+12 , + E= 44350.4 , + N_T= 0.1 , + SPEC_ID_NU= 'CH3' , 'C2H5','H' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R95', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCCO' , 'C2H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R96', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R97', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R98', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2*','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R99', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R100', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R101', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.28000e-13 , + E= -14769.52 , + N_T= 7.6 , + SPEC_ID_NU= 'CH3O','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R102', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+08 , + E= 45354.56 , + N_T= 1.62 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R103', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+09 , + E= 35982.4 , + N_T= 1.5 , + SPEC_ID_NU= 'CH4','O' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R104', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+08 , + E= 13054.08 , + N_T= 1.6 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R105', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH4' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R106', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.46000e+06 , + E= 34601.68 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R107', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R108', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCCO' , 'CH2*','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R109', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O' , 'CO','H' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R110', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+12 , + E= 3573.136 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O2' , 'CO','OH' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R111', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','HCCO' , 'C2H2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R112', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HCCO' , 'C2H3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R113', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO' , 'C2H2','CO' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R114', + REACTYPE='FALLOFF-LINDEMANN', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+14 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 2.5,2.5,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 212338.0 , + N_T= -0.52 , + A_LOW_PR= 2.45000e+15 , + E_LOW_PR= 207944.8 , + N_T_LOW_PR= -0.64 , + SPEC_ID_NU= 'C2H2' , 'H2CC' , + NU= -1.0 , 1.0 / +&REAC ID='R115', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.86000e+08 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 155009.75248 , + N_T= 1.62 , + A_LOW_PR= 2.56500e+27 , + E_LOW_PR= 149781.84448 , + N_T_LOW_PR= -3.4 , + A_TROE= 1.9816 , + T1_TROE= 4.2932 , + T3_TROE= 5383.7 , + SPEC_ID_NU= 'C2H3' , 'C2H2','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R116', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.63200e+07 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'H','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R117', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.08000e+06 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R118', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.18000e-04 , + E= -4184.0 , + N_T= 4.5 , + SPEC_ID_NU= 'C2H2','OH' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R119', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.83000e-04 , + E= -8368.0 , + N_T= 4.0 , + SPEC_ID_NU= 'C2H2','OH' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R120', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+07 , + E= 25104.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','HCO' , 'C2H3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R121', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+55 , + E= 149494.32 , + N_T= -11.82 , + SPEC_ID_NU= 'C2H2','CH3' , 'aC3H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R122', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2CC' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R123', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2CC','O' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R124', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2CC','OH' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R125', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2CC','O2' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R126', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+14 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 35564.0 , + N_T= -0.06 , + A_LOW_PR= 3.80000e+41 , + E_LOW_PR= 49789.6 , + N_T_LOW_PR= -7.64 , + A_TROE= 0.337 , + T1_TROE= 3200.0 , + T3_TROE= 1707.0 , + SPEC_ID_NU= 'CH2CO','H' , 'CH2CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R127', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','H' , 'H2','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R128', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+09 , + E= 11254.96 , + N_T= 1.43 , + SPEC_ID_NU= 'CH2CO','H' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R129', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'HCCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R130', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.75000e+12 , + E= 5648.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R131', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.50000e+12 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','OH' , 'H2O','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R132', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.08000e+12 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 1171.52 , + N_T= 0.27 , + A_LOW_PR= 1.40000e+30 , + E_LOW_PR= 13890.88 , + N_T_LOW_PR= -3.86 , + A_TROE= 0.782 , + T1_TROE= 2663.0 , + T3_TROE= 207.49999999999997 , + SPEC_ID_NU= 'C2H3','H' , 'C2H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R133', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'C2H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R134', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'H2','H2CC' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R135', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R136', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R137', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.01100e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','OH' , 'C2H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R138', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.34000e+06 , + E= -1604.1456 , + N_T= 1.61 , + SPEC_ID_NU= 'C2H3','O2' , 'C2H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R139', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+11 , + E= 46.024 , + N_T= 0.29 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2CHO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R140', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.60000e+16 , + E= 4225.84 , + N_T= -1.39 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R141', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','HO2' , 'CH2CHO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R142', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.21000e+10 , + E= -2493.664 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H2O2' , 'C2H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R143', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.03300e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','HCO' , 'C2H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R144', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.92000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','CH3' , 'C2H2','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R145', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 4.27000e+58 , + E_LOW_PR= 40876.843199999 , + N_T_LOW_PR= -11.94 , + A_TROE= 0.175 , + T1_TROE= 60000.0 , + T3_TROE= 1340.6 , + SPEC_ID_NU= 'C2H3','CH3' , 'C3H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R146', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+24 , + E= 77897.712 , + N_T= -2.83 , + SPEC_ID_NU= 'C2H3','CH3' , 'H','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R147', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.80000e+41 , + E= 196229.6 , + N_T= -9.147 , + SPEC_ID_NU= 'CH2CHO' , 'CH3','CO' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R148', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 5.20000e+39 , + E_LOW_PR= 19664.8 , + N_T_LOW_PR= -7.297 , + A_TROE= 0.55 , + T1_TROE= 4350.0 , + T3_TROE= 8900.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH3CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R149', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R150', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 16736.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH2CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R151', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 16736.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O' , 'CH2CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R152', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','OH' , 'CH2CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R153', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'CH2CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R154', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'CH2O','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R155', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+12 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 371413.68 , + N_T= 0.44 , + A_LOW_PR= 7.00000e+50 , + E_LOW_PR= 417814.24 , + N_T_LOW_PR= -9.31 , + A_TROE= 0.7345 , + T1_TROE= 1035.0 , + T3_TROE= 180.0 , + SPEC_ID_NU= 'C2H4' , 'H2','H2CC' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R156', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.08000e+12 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 7614.88 , + N_T= 0.454 , + A_LOW_PR= 1.20000e+42 , + E_LOW_PR= 29162.48 , + N_T_LOW_PR= -7.62 , + A_TROE= 0.9753 , + T1_TROE= 983.9999999999999 , + T3_TROE= 209.99999999999997 , + SPEC_ID_NU= 'C2H4','H' , 'C2H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R157', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.07000e+07 , + E= 54182.8 , + N_T= 1.93 , + SPEC_ID_NU= 'C2H4','H' , 'C2H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R158', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.51000e+07 , + E= 15648.16 , + N_T= 1.91 , + SPEC_ID_NU= 'C2H4','O' , 'C2H3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R159', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.92000e+07 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R160', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.84000e+05 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH2','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R161', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+06 , + E= 10460.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','OH' , 'C2H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R162', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.22000e+13 , + E= 254387.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','O2' , 'C2H3','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R163', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 58576.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','HO2' , 'CH3CHO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R164', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+07 , + E= 33472.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','HCO' , 'C2H5','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R165', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 25104.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH2' , 'H','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R166', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH2*' , 'CH4','H2CC' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R167', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH2*' , 'H','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R168', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.27000e+05 , + E= 38492.8 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'C2H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R169', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+11 , + E= 32216.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'nC3H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R170', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.21000e+17 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 6610.72 , + N_T= -0.99 , + A_LOW_PR= 1.99000e+41 , + E_LOW_PR= 27970.04 , + N_T_LOW_PR= -7.08 , + A_TROE= 0.8422 , + T1_TROE= 2219.0 , + T3_TROE= 125.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R171', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R172', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60400e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O' , 'CH2O','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R173', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.02000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O' , 'CH3CHO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R174', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O2' , 'C2H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R175', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','HO2' , 'C2H6','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R176', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','HO2' , 'C2H4','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R177', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','HO2' , 'CH2O','CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R178', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.70000e+09 , + E= 4075.216 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','H2O2' , 'C2H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R179', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','HCO' , 'C2H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R180', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.15000e+08 , + E= 31505.52 , + N_T= 1.9 , + SPEC_ID_NU= 'C2H6','H' , 'C2H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R181', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.98000e+07 , + E= 23806.96 , + N_T= 1.92 , + SPEC_ID_NU= 'C2H6','O' , 'C2H5','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R182', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.54000e+06 , + E= 3640.08 , + N_T= 2.12 , + SPEC_ID_NU= 'C2H6','OH' , 'C2H5','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R183', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= -2301.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H6','CH2*' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R184', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.14000e+06 , + E= 43722.8 , + N_T= 1.74 , + SPEC_ID_NU= 'C2H6','CH3' , 'C2H5','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R185', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + THIRD_EFF_ID= 'C2H2','C2H4','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.33000e+60 , + E_LOW_PR= 24969.2752 , + N_T_LOW_PR= -12.0 , + A_TROE= 0.02 , + T1_TROE= 1096.6 , + T3_TROE= 1096.6 , + SPEC_ID_NU= 'H','aC3H5' , 'C3H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R186', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','aC3H5' , 'CH4','H2CC' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R187', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.66000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','aC3H5' , 'C3H6','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R188', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','aC3H5' , 'C2H3','CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R189', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','aC3H5' , 'C3H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R190', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33000e+13 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 13642.7688 , + N_T= 0.0 , + A_LOW_PR= 6.26000e+38 , + E_LOW_PR= 29288.0 , + N_T_LOW_PR= -6.66 , + A_TROE= 1.0 , + T1_TROE= 1310.0 , + T3_TROE= 1000.0 , + SPEC_ID_NU= 'C3H6','H' , 'nC3H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R191', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+22 , + E= 46777.12 , + N_T= -2.39 , + SPEC_ID_NU= 'C3H6','H' , 'C2H4','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R192', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+05 , + E= 10418.16 , + N_T= 2.5 , + SPEC_ID_NU= 'C3H6','H' , 'H2','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R193', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+08 , + E= 1368.168 , + N_T= 1.65 , + SPEC_ID_NU= 'C3H6','O' , 'CH2CO','CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R194', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.50000e+07 , + E= -4066.848 , + N_T= 1.65 , + SPEC_ID_NU= 'C3H6','O' , 'C2H5','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R195', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+11 , + E= 24601.92 , + N_T= 0.7 , + SPEC_ID_NU= 'C3H6','O' , 'OH','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R196', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+06 , + E= -1246.832 , + N_T= 2.0 , + SPEC_ID_NU= 'C3H6','OH' , 'H2O','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R197', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+03 , + E= 58199.44 , + N_T= 2.6 , + SPEC_ID_NU= 'C3H6','HO2' , 'H2O2','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R198', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+00 , + E= 23744.2 , + N_T= 3.5 , + SPEC_ID_NU= 'C3H6','CH3' , 'CH4','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R199', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.70000e+24 , + E= 52320.92 , + N_T= -2.92 , + SPEC_ID_NU= 'H','nC3H7' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R200', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','nC3H7' , 'C3H6','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R201', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','nC3H7' , 'C2H5','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R202', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','nC3H7' , 'C3H6','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R203', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O2','nC3H7' , 'C3H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R204', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','nC3H7' , 'C2H5','CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R205', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','nC3H7' , 'C3H6','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R206', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.90000e+32 , + E= 82621.448 , + N_T= -5.22 , + SPEC_ID_NU= 'C2H3','C2H5' , 'CH3','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_Smooke.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_Smooke.fds new file mode 100644 index 00000000000..c49d2365d66 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_Smooke.fds @@ -0,0 +1,415 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.707 , + FORMULA='N2.0', + SIGMALJ= 3.62 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 300.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= 22103.715,-381.846182,6.08273836,-0.008530914,1.38465e-05,-9.62579e-09,2.51971e-12,710.846086,-10.7600374, + POLYNOMIAL_COEFF(1:9,2)= 587712.406,-2239.24907,6.06694922,-0.000613969,1.49181e-07,-1.92311e-11,1.06195e-15,12832.1041,-15.8664003, + POLYNOMIAL_COEFF(1:9,3)= 831013916.0,-642073.354,202.026464,-0.030650921,2.4869e-06,-9.70595e-11,1.43754e-15,4938707.04,-1672.09974, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='CH3O', + PR_GAS= 0.735 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= 86571.1766,-663.168525,2.25745567,0.022662838,-2.97057e-05,2.19934e-08,-6.58804e-12,4174.10213,8.1747779, + POLYNOMIAL_COEFF(1:9,2)= 2101188.24,-8841.9688,18.2264573,-0.001743485,3.34043e-07,-3.43067e-11,1.4739e-15,53095.8206,-94.2250059, + ENTHALPY_OF_FORMATION= 12.99993 , +/ +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.708 , + EPSILONKLJ= 37.0 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= 0.0,0.0,2.5,0.0,0.0,0.0,0.0,25473.708,-0.446682853, + POLYNOMIAL_COEFF(1:9,2)= 60.7877425,-0.181935442,2.50021182,-1.22651e-07,3.73288e-11,-5.68774e-15,3.41021e-19,25474.864,-0.448191777, + POLYNOMIAL_COEFF(1:9,3)= 217375769.0,-131203.54,33.991742,-0.003814,2.43285e-07,-7.69428e-12,9.64411e-17,1067638.09,-274.230105, + ENTHALPY_OF_FORMATION= 217.99783 , +/ +&SPEC ID='O', + PR_GAS= 0.67 , + FORMULA='O1.0', + SIGMALJ= 3.05 , + EPSILONKLJ= 106.6 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= -7953.6113,160.717779,1.96622644,0.00101367,-1.11042e-06,6.51751e-10,-1.58478e-13,28403.6244,8.40424182, + POLYNOMIAL_COEFF(1:9,2)= 261902.026,-729.872203,3.31717727,-0.000428133,1.0361e-07,-9.4383e-12,2.72504e-16,33924.2806,-0.667958535, + POLYNOMIAL_COEFF(1:9,3)= 177900426.0,-108232.826,28.1077836,-0.002975232,1.855e-07,-5.79623e-12,7.19172e-17,889094.263,-218.172815, + ENTHALPY_OF_FORMATION= 249.17386 , +/ +&SPEC ID='CH3', + PR_GAS= 0.754 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -28761.8881,509.326866,0.200214395,0.013636058,-1.43399e-05,1.01356e-08,-3.02733e-12,14082.7182,20.2277279, + POLYNOMIAL_COEFF(1:9,2)= 2760802.66,-9336.53117,14.8772961,-0.00143943,2.44448e-07,-2.22456e-11,8.39507e-16,74818.0948,-79.196824, + ENTHALPY_OF_FORMATION= 146.65736 , +/ +&SPEC ID='HCO', + PR_GAS= 0.757 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -11898.5189,215.153611,2.73022403,0.001806516,4.9843e-06,-5.81457e-09,1.86969e-12,2905.75564,11.3677254, + POLYNOMIAL_COEFF(1:9,2)= 694960.612,-3656.22338,9.60473117,-0.001117129,2.87533e-07,-3.62625e-11,1.80833e-15,25437.0444,-35.8247372, + ENTHALPY_OF_FORMATION= 42.39765 , +/ +&SPEC ID='CH2O', + PR_GAS= 0.722 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -117391.634,1873.62885,-6.89028857,0.026415617,-2.18639e-05,1.00569e-08,-2.02348e-12,-23073.5177,64.2042055, + POLYNOMIAL_COEFF(1:9,2)= 1700825.41,-7620.85384,14.7244755,-0.001649112,3.29214e-07,-3.49505e-11,1.52614e-15,31468.1295,-73.864785, + ENTHALPY_OF_FORMATION= -108.5795 , +/ +&SPEC ID='HO2', + PR_GAS= 0.757 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.02 , + EPSILONKLJ= 106.5 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -75988.8254,1329.38392,-4.67738824,0.025083082,-3.00655e-05,1.8956e-08,-4.82857e-12,-5873.35096,51.9360214, + POLYNOMIAL_COEFF(1:9,2)= -1810669.72,4963.19203,-1.03949899,0.004560149,-1.06186e-06,1.14457e-10,-4.76306e-15,-32008.1719,40.6685092, + ENTHALPY_OF_FORMATION= 12.01994 , +/ +&SPEC ID='H2O2', + PR_GAS= 0.727 , + FORMULA='H2.0O2.0', + SIGMALJ= 4.196 , + EPSILONKLJ= 289.3 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -92795.3358,1564.74839,-5.97646014,0.032707445,-3.93219e-05,2.50926e-08,-6.46505e-12,-24940.0473,58.7717418, + POLYNOMIAL_COEFF(1:9,2)= 1489428.03,-5170.82178,11.2820497,-8.0424e-05,-1.81838e-08,6.94727e-12,-4.82783e-16,14182.5104,-46.5085566, + ENTHALPY_OF_FORMATION= -135.87937 , +/ +&SPEC ID='OH', + PR_GAS= 0.757 , + FORMULA='H1.0O1.0', + SIGMALJ= 3.147 , + EPSILONKLJ= 79.8 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= -1998.85899,93.0013616,3.05085423,0.001529529,-3.15789e-06,3.31545e-09,-1.13876e-12,2991.21423,4.67411079, + POLYNOMIAL_COEFF(1:9,2)= 1017393.38,-2509.95728,5.11654786,0.00013053,-8.28432e-08,2.00648e-11,-1.55699e-15,20196.4021,-11.0128234, + POLYNOMIAL_COEFF(1:9,3)= 284723419.0,-185953.261,50.082409,-0.005142375,2.87554e-07,-8.22882e-12,9.56723e-17,1468393.91,-402.355558, + ENTHALPY_OF_FORMATION= 37.27803 , +/ +&SPEC ID='CO', + PR_GAS= 0.722 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 91.7 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= 14890.4533,-292.228594,5.72452717,-0.008176235,1.4569e-05,-1.08775e-08,3.02794e-12,-13031.3188,-7.85924135, + POLYNOMIAL_COEFF(1:9,2)= 461919.725,-1944.70486,5.91671418,-0.000566428,1.39881e-07,-1.78768e-11,9.62094e-16,-2466.26108,-13.8741311, + POLYNOMIAL_COEFF(1:9,3)= 886866296.0,-750037.784,249.547498,-0.039563511,3.29777e-06,-1.31841e-10,1.99894e-15,5701421.13,-2060.70479, + ENTHALPY_OF_FORMATION= -110.53469 , +/ +&SPEC ID='CO2', + PR_GAS= 0.726 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.941 , + EPSILONKLJ= 195.2 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= 49436.5054,-626.411601,5.30172524,0.002503814,-2.12731e-07,-7.68999e-10,2.84968e-13,-45281.9846,-7.04827944, + POLYNOMIAL_COEFF(1:9,2)= 117696.242,-1788.79148,8.29152319,-9.22316e-05,4.86368e-09,-1.89105e-12,6.33004e-16,-39083.5059,-26.5266928, + POLYNOMIAL_COEFF(1:9,3)= -1544423290.0,1016847.06,-256.140523,0.033694011,-2.18118e-06,6.99142e-11,-8.84235e-16,-8043214.51,2254.17749, + ENTHALPY_OF_FORMATION= -393.5082 , +/ +&SPEC ID='O2', + PR_GAS= 0.718 , + FORMULA='O2.0', + SIGMALJ= 3.467 , + EPSILONKLJ= 106.7 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= -34255.6342,484.700097,1.11901096,0.004293889,-6.8363e-07,-2.02337e-09,1.03904e-12,-3391.45487,18.4969947, + POLYNOMIAL_COEFF(1:9,2)= -1037939.02,2344.83028,1.81973204,0.001267848,-2.18807e-07,2.05372e-11,-8.19347e-16,-16890.1093,17.3871651, + POLYNOMIAL_COEFF(1:9,3)= 497529430.0,-286610.687,66.9035225,-0.006169959,3.0164e-07,-7.42142e-12,7.27818e-17,2293554.03,-553.062161, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='H2O', + PR_GAS= 0.734 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.641 , + EPSILONKLJ= 809.1 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -39479.6083,575.573102,0.931782653,0.007222713,-7.34256e-06,4.95504e-09,-1.33693e-12,-33039.7431,17.2420578, + POLYNOMIAL_COEFF(1:9,2)= 1034972.1,-2412.69856,4.64611078,0.002291998,-6.83683e-07,9.42647e-11,-4.82238e-15,-13842.8651,-7.97814851, + ENTHALPY_OF_FORMATION= -241.82489 , +/ +&SPEC ID='CH4', + PR_GAS= 0.701 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.75 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:9,1)= -176685.1,2786.18102,-12.0257785,0.039176193,-3.61905e-05,2.02685e-08,-4.97671e-12,-23313.1436,89.0432275, + POLYNOMIAL_COEFF(1:9,2)= 3730042.76,-13835.0148,20.4910709,-0.001961975,4.72731e-07,-3.72881e-11,1.62374e-15,75320.6691,-121.912489, + ENTHALPY_OF_FORMATION= -74.59965 , +/ +&SPEC ID='H2', + PR_GAS= 0.687 , + FORMULA='H2.0', + SIGMALJ= 2.827 , + EPSILONKLJ= 59.7 , + POLYNOMIAL='NASA9', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0,20000.0, + POLYNOMIAL_COEFF(1:9,1)= 40783.2321,-800.918604,8.21470201,-0.012697145,1.75361e-05,-1.20286e-08,3.36809e-12,2682.48466,-30.4378884, + POLYNOMIAL_COEFF(1:9,2)= 560812.801,-837.150474,2.97536453,0.001252249,-3.74072e-07,5.93663e-11,-3.60699e-15,5339.82441,-2.20277477, + POLYNOMIAL_COEFF(1:9,3)= 496688412.0,-314754.715,79.8412188,-0.008414789,4.75325e-07,-1.37187e-11,1.60546e-16,2488433.52,-669.572811, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&REAC ID='R1', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + E= 70291.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H','O2' , 'O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R2', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+10 , + E= 36927.984 , + N_T= 1.0 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.17000e+09 , + E= 15171.184 , + N_T= 1.3 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+08 , + E= 0.0 , + N_T= 1.3 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R5', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.30000e+18 , + THIRD_EFF_ID= 'CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= 0.0 , + N_T= -0.8 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R6', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 4200.736 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R7', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 2928.8 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R8', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R9', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.51000e+07 , + E= -3171.472 , + N_T= 1.3 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R10', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.30000e+38 , + E= 478482.24 , + N_T= -7.0 , + SPEC_ID_NU= 'CH4' , 'CH3','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R11', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+04 , + E= 36610.0 , + N_T= 3.0 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R12', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+06 , + E= 10292.64 , + N_T= 2.1 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R13', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R14', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 16698.344 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R15', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 4999.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R16', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R17', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+14 , + E= 61504.8 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+12 , + E= 107327.968 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R20', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 120549.408 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O' , 'CH2O','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+17 , + E= 190372.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2' , 'OH' , + NU= -1.0 , 2.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 7531.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+22 , + THIRD_EFF_ID= 'CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R25', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+18 , + THIRD_EFF_ID= 'CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_TianfengLu.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_TianfengLu.fds new file mode 100644 index 00000000000..90d3d9c9ba7 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_TianfengLu.fds @@ -0,0 +1,2151 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.708 , + FORMULA='N2.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298677,0.0014082404,-3.963222e-06,5.641515e-09,-2.444854e-12,-1020.8999,3.950372, + POLYNOMIAL_COEFF(1:7,2)= 2.92664,0.0014879768,-5.68476e-07,1.0097038e-10,-6.753351e-15,-922.7977,5.980528, + ENTHALPY_OF_FORMATION= 0.00142 / +&SPEC ID='H2', + PR_GAS= 0.69 , + FORMULA='H2.0', + SIGMALJ= 2.92 , + EPSILONKLJ= 38.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.34433112,0.00798052075,-1.9478151e-05,2.01572094e-08,-7.37611761e-12,-917.935173,0.683010238, + POLYNOMIAL_COEFF(1:7,2)= 3.3372792,-4.94024731e-05,4.99456778e-07,-1.79566394e-10,2.00255376e-14,-950.158922,-3.20502331, + ENTHALPY_OF_FORMATION= 0.0 / +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.05 , + EPSILONKLJ= 145.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,7.05332819e-13,-1.99591964e-15,2.30081632e-18,-9.27732332e-22,25473.6599,-0.446682853, + POLYNOMIAL_COEFF(1:7,2)= 2.50000001,-2.30842973e-11,1.61561948e-14,-4.73515235e-18,4.98197357e-22,25473.6599,-0.446682914, + ENTHALPY_OF_FORMATION= 217.99743 / +&SPEC ID='O', + PR_GAS= 0.67 , + FORMULA='O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.1682671,-0.00327931884,6.64306396e-06,-6.12806624e-09,2.11265971e-12,29122.2592,2.05193346, + POLYNOMIAL_COEFF(1:7,2)= 2.56942078,-8.59741137e-05,4.19484589e-08,-1.00177799e-11,1.22833691e-15,29217.5791,4.78433864, + ENTHALPY_OF_FORMATION= 249.17392 / +&SPEC ID='O2', + PR_GAS= 0.712 , + FORMULA='O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.78245636,-0.00299673416,9.84730201e-06,-9.68129509e-09,3.24372837e-12,-1063.94356,3.65767573, + POLYNOMIAL_COEFF(1:7,2)= 3.28253784,0.00148308754,-7.57966669e-07,2.09470555e-10,-2.16717794e-14,-1088.45772,5.45323129, + ENTHALPY_OF_FORMATION= 0.0 / +&SPEC ID='OH', + PR_GAS= 0.763 , + FORMULA='H1.0O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.99201543,-0.00240131752,4.61793841e-06,-3.88113333e-09,1.3641147e-12,3615.08056,-0.103925458, + POLYNOMIAL_COEFF(1:7,2)= 3.09288767,0.000548429716,1.26505228e-07,-8.79461556e-11,1.17412376e-14,3858.657,4.4766961, + ENTHALPY_OF_FORMATION= 39.34692 / +&SPEC ID='H2O', + PR_GAS= 0.736 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.605 , + EPSILONKLJ= 572.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19864056,-0.0020364341,6.52040211e-06,-5.48797062e-09,1.77197817e-12,-30293.7267,-0.849032208, + POLYNOMIAL_COEFF(1:7,2)= 3.03399249,0.00217691804,-1.64072518e-07,-9.7041987e-11,1.68200992e-14,-30004.2971,4.9667701, + ENTHALPY_OF_FORMATION= -241.82489 / +&SPEC ID='HO2', + PR_GAS= 0.755 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30179801,-0.00474912051,2.11582891e-05,-2.42763894e-08,9.29225124e-12,294.80804,3.71666245, + POLYNOMIAL_COEFF(1:7,2)= 4.0172109,0.00223982013,-6.3365815e-07,1.1424637e-10,-1.07908535e-14,111.856713,3.78510215, + ENTHALPY_OF_FORMATION= 12.55194 / +&SPEC ID='H2O2', + PR_GAS= 0.736 , + FORMULA='H2.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.27611269,-0.000542822417,1.67335701e-05,-2.15770813e-08,8.62454363e-12,-17702.5821,3.43505074, + POLYNOMIAL_COEFF(1:7,2)= 4.16500285,0.00490831694,-1.90139225e-06,3.71185986e-10,-2.87908305e-14,-17861.7877,2.91615662, + ENTHALPY_OF_FORMATION= -135.87937 / +&SPEC ID='C', + PR_GAS= 0.666 , + FORMULA='C1.0', + SIGMALJ= 3.298 , + EPSILONKLJ= 71.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.55423955,-0.000321537724,7.33792245e-07,-7.32234889e-10,2.66521446e-13,85443.8832,4.53130848, + POLYNOMIAL_COEFF(1:7,2)= 2.49266888,4.79889284e-05,-7.2433502e-08,3.74291029e-11,-4.87277893e-15,85451.2953,4.80150373, + ENTHALPY_OF_FORMATION= 716.67672 / +&SPEC ID='CH', + PR_GAS= 0.763 , + FORMULA='C1.0H1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.48981665,0.000323835541,-1.68899065e-06,3.16217327e-09,-1.40609067e-12,70797.2934,2.08401108, + POLYNOMIAL_COEFF(1:7,2)= 2.87846473,0.000970913681,1.44445655e-07,-1.30687849e-10,1.76079383e-14,71012.4364,5.48497999, + ENTHALPY_OF_FORMATION= 597.33526 / +&SPEC ID='CH2', + PR_GAS= 0.763 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.76267867,0.000968872143,2.79489841e-06,-3.85091153e-09,1.68741719e-12,46004.0401,1.56253185, + POLYNOMIAL_COEFF(1:7,2)= 2.87410113,0.00365639292,-1.40894597e-06,2.60179549e-10,-1.87727567e-14,46263.604,6.17119324, + ENTHALPY_OF_FORMATION= 392.33353 / +&SPEC ID='CH2(S)', + PR_GAS= 0.759 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19860411,-0.00236661419,8.2329622e-06,-6.68815981e-09,1.94314737e-12,50496.8163,-0.769118967, + POLYNOMIAL_COEFF(1:7,2)= 2.29203842,0.00465588637,-2.01191947e-06,4.17906e-10,-3.39716365e-14,50925.9997,8.62650169, + ENTHALPY_OF_FORMATION= 429.89045 / +&SPEC ID='CH3', + PR_GAS= 0.761 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.6735904,0.00201095175,5.73021856e-06,-6.87117425e-09,2.54385734e-12,16444.9988,1.60456433, + POLYNOMIAL_COEFF(1:7,2)= 2.28571772,0.00723990037,-2.98714348e-06,5.95684644e-10,-4.67154394e-14,16775.5843,8.48007179, + ENTHALPY_OF_FORMATION= 146.89932 / +&SPEC ID='CH4', + PR_GAS= 0.709 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.746 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 5.14987613,-0.0136709788,4.91800599e-05,-4.84743026e-08,1.66693956e-11,-10246.6476,-4.64130376, + POLYNOMIAL_COEFF(1:7,2)= 0.074851495,0.0133909467,-5.73285809e-06,1.22292535e-09,-1.0181523e-13,-9468.34459,18.437318, + ENTHALPY_OF_FORMATION= -74.59965 / +&SPEC ID='CO', + PR_GAS= 0.722 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.65 , + EPSILONKLJ= 98.1 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.57953347,-0.00061035368,1.01681433e-06,9.07005884e-10,-9.04424499e-13,-14344.086,3.50840928, + POLYNOMIAL_COEFF(1:7,2)= 2.71518561,0.00206252743,-9.98825771e-07,2.30053008e-10,-2.03647716e-14,-14151.8724,7.81868772, + ENTHALPY_OF_FORMATION= -110.52949 / +&SPEC ID='CO2', + PR_GAS= 0.726 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.763 , + EPSILONKLJ= 244.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.35677352,0.00898459677,-7.12356269e-06,2.45919022e-09,-1.43699548e-13,-48371.9697,9.90105222, + POLYNOMIAL_COEFF(1:7,2)= 3.85746029,0.00441437026,-2.21481404e-06,5.23490188e-10,-4.72084164e-14,-48759.166,2.27163806, + ENTHALPY_OF_FORMATION= -393.5082 / +&SPEC ID='HCO', + PR_GAS= 0.759 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.22118584,-0.00324392532,1.37799446e-05,-1.33144093e-08,4.33768865e-12,3839.56496,3.39437243, + POLYNOMIAL_COEFF(1:7,2)= 2.77217438,0.00495695526,-2.48445613e-06,5.89161778e-10,-5.33508711e-14,4011.91815,9.79834492, + ENTHALPY_OF_FORMATION= 41.9998 / +&SPEC ID='CH2O', + PR_GAS= 0.727 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.79372315,-0.00990833369,3.73220008e-05,-3.79285261e-08,1.31772652e-11,-14308.9567,0.6028129, + POLYNOMIAL_COEFF(1:7,2)= 1.76069008,0.00920000082,-4.42258813e-06,1.00641212e-09,-8.8385564e-14,-13995.8323,13.656323, + ENTHALPY_OF_FORMATION= -108.5795 / +&SPEC ID='CH2OH', + PR_GAS= 0.741 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.86388918,0.00559672304,5.93271791e-06,-1.04532012e-08,4.36967278e-12,-3193.91367,5.47302243, + POLYNOMIAL_COEFF(1:7,2)= 3.69266569,0.00864576797,-3.7510112e-06,7.87234636e-10,-6.48554201e-14,-3242.50627,5.81043215, + ENTHALPY_OF_FORMATION= -14.62779 / +&SPEC ID='CH3O', + PR_GAS= 0.732 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.106204,0.007216595,5.338472e-06,-7.377636e-09,2.07561e-12,978.6011,13.152177, + POLYNOMIAL_COEFF(1:7,2)= 3.770799,0.007871497,-2.656384e-06,3.944431e-10,-2.112616e-14,127.83252,2.929575, + ENTHALPY_OF_FORMATION= 16.3036 / +&SPEC ID='CH3OH', + PR_GAS= 0.741 , + FORMULA='C1.0H4.0O1.0', + SIGMALJ= 3.626 , + EPSILONKLJ= 481.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 5.71539582,-0.0152309129,6.52441155e-05,-7.10806889e-08,2.61352698e-11,-25642.7656,-1.50409823, + POLYNOMIAL_COEFF(1:7,2)= 1.78970791,0.0140938292,-6.36500835e-06,1.38171085e-09,-1.1706022e-13,-25374.8747,14.5023623, + ENTHALPY_OF_FORMATION= -200.93908 / +&SPEC ID='C2H2', + PR_GAS= 0.733 , + FORMULA='C2.0H2.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 0.808681094,0.0233615629,-3.55171815e-05,2.80152437e-08,-8.50072974e-12,26428.9807,13.9397051, + POLYNOMIAL_COEFF(1:7,2)= 4.14756964,0.00596166664,-2.37294852e-06,4.67412171e-10,-3.61235213e-14,25935.9992,-1.23028121, + ENTHALPY_OF_FORMATION= 228.19895 / +&SPEC ID='C2H3', + PR_GAS= 0.751 , + FORMULA='C2.0H3.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.21246645,0.00151479162,2.59209412e-05,-3.57657847e-08,1.47150873e-11,34859.8468,8.51054025, + POLYNOMIAL_COEFF(1:7,2)= 3.016724,0.0103302292,-4.68082349e-06,1.01763288e-09,-8.62607041e-14,34612.8739,7.78732378, + ENTHALPY_OF_FORMATION= 299.73878 / +&SPEC ID='C2H4', + PR_GAS= 0.741 , + FORMULA='C2.0H4.0', + SIGMALJ= 3.971 , + EPSILONKLJ= 280.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.95920148,-0.00757052247,5.70990292e-05,-6.91588753e-08,2.69884373e-11,5089.77593,4.09733096, + POLYNOMIAL_COEFF(1:7,2)= 2.03611116,0.0146454151,-6.71077915e-06,1.47222923e-09,-1.25706061e-13,4939.88614,10.3053693, + ENTHALPY_OF_FORMATION= 52.49976 / +&SPEC ID='C2H5', + PR_GAS= 0.743 , + FORMULA='C2.0H5.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30646568,-0.00418658892,4.97142807e-05,-5.99126606e-08,2.30509004e-11,12841.6265,4.70720924, + POLYNOMIAL_COEFF(1:7,2)= 1.95465642,0.0173972722,-7.98206668e-06,1.75217689e-09,-1.49641576e-13,12857.52,13.4624343, + ENTHALPY_OF_FORMATION= 118.65769 / +&SPEC ID='C2H6', + PR_GAS= 0.742 , + FORMULA='C2.0H6.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.29142492,-0.0055015427,5.99438288e-05,-7.08466285e-08,2.68685771e-11,-11522.2055,2.66682316, + POLYNOMIAL_COEFF(1:7,2)= 1.0718815,0.0216852677,-1.00256067e-05,2.21412001e-09,-1.9000289e-13,-11426.3932,15.1156107, + ENTHALPY_OF_FORMATION= -83.85116 / +&SPEC ID='HCCO', + PR_GAS= 0.755 , + FORMULA='C2.0H1.0O1.0', + SIGMALJ= 2.5 , + EPSILONKLJ= 150.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.2517214,0.017655021,-2.3729101e-05,1.7275759e-08,-5.0664811e-12,20059.449,12.490417, + POLYNOMIAL_COEFF(1:7,2)= 5.6282058,0.0040853401,-1.5934547e-06,2.8626052e-10,-1.9407832e-14,19327.215,-3.9302595, + ENTHALPY_OF_FORMATION= 177.41087 / +&SPEC ID='CH2CO', + PR_GAS= 0.736 , + FORMULA='C2.0H2.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.1358363,0.0181188721,-1.73947474e-05,9.34397568e-09,-2.01457615e-12,-7042.91804,12.215648, + POLYNOMIAL_COEFF(1:7,2)= 4.51129732,0.00900359745,-4.16939635e-06,9.23345882e-10,-7.94838201e-14,-7551.05311,0.632247205, + ENTHALPY_OF_FORMATION= -47.69978 / +&SPEC ID='CH2CHO', + PR_GAS= 0.735 , + FORMULA='C2.0H3.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.409062,0.010738574,1.891492e-06,-7.158583e-09,2.867385e-12,1521.4766,9.55829, + POLYNOMIAL_COEFF(1:7,2)= 5.97567,0.008130591,-2.743624e-06,4.070304e-10,-2.176017e-14,490.3218,-5.045251, + ENTHALPY_OF_FORMATION= 25.10209 / +&REAC ID='R1', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.75,3.6,2.4,15.4 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'O' , 'O2' , + NU= -2.0 , 1.0 / +&REAC ID='R2', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H','O' , 'OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.87000e+04 , + E= 26191.84 , + N_T= 2.7 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','O' , 'O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R5', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.63000e+06 , + E= 16736.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H2O2','O' , 'HO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R6', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.70000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R7', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R8', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','O' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R9', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R10', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.06000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R11', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+09 , + E= 35982.4 , + N_T= 1.5 , + SPEC_ID_NU= 'CH4','O' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R12', + REACTYPE='FALLOFF-LINDEMANN', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+10 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O','O2' , + THIRD_EFF= 3.0,2.0,1.5,3.5,2.0,6.0,6.0 , + E= 9978.84 , + N_T= 0.0 , + A_LOW_PR= 6.02000e+14 , + E_LOW_PR= 12552.0 , + N_T_LOW_PR= 0.0 , + SPEC_ID_NU= 'CO','O' , 'CO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R13', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R14', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R15', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.90000e+13 , + E= 14811.36 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R16', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R17', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.88000e+05 , + E= 12970.4 , + N_T= 2.5 , + SPEC_ID_NU= 'CH3OH','O' , 'CH2OH','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+05 , + E= 20920.0 , + N_T= 2.5 , + SPEC_ID_NU= 'CH3OH','O' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R20', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.35000e+07 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'H','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.94000e+06 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.25000e+07 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.24000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O' , 'CH2O','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R25', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.98000e+07 , + E= 23806.96 , + N_T= 1.92 , + SPEC_ID_NU= 'C2H6','O' , 'C2H5','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R26', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O' , 'CO','H' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R27', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'HCCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R28', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.75000e+12 , + E= 5648.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R29', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+12 , + E= 199995.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O2' , 'CO2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R30', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 167360.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O2' , 'HCO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R31', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+18 , + THIRD_EFF_ID= 'C2H6','CO','CO2','H2O','N2','O2' , + THIRD_EFF= 1.5,0.75,1.5,0.0,0.0,0.0 , + E= 0.0 , + N_T= -0.86 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R32', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.08000e+19 , + THIRD_EFF_ID= 'O2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.24 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R33', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.12600e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.76 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R34', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+19 , + THIRD_EFF_ID= 'N2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.24 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R35', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.65000e+16 , + E= 71299.544 , + N_T= -0.6707 , + SPEC_ID_NU= 'H','O2' , 'O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R36', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+18 , + THIRD_EFF_ID= 'C2H6','CH4','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,0.0,0.0,0.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R37', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+16 , + THIRD_EFF_ID= 'H2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.6 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R38', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.25 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R39', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.50000e+20 , + THIRD_EFF_ID= 'CO2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R40', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+22 , + THIRD_EFF_ID= 'C2H6','CH4','H2','H2O' , + THIRD_EFF= 3.0,2.0,0.73,3.65 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R41', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.97000e+12 , + E= 2807.464 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R42', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.48000e+13 , + E= 4468.512 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R43', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.40000e+13 , + E= 2656.84 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R44', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.21000e+07 , + E= 21756.8 , + N_T= 2.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R45', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 15062.4 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R46', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H' , 'C','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R47', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+14 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.04000e+26 , + E_LOW_PR= 6694.4 , + N_T_LOW_PR= -2.76 , + A_TROE= 0.562 , + T1_TROE= 5836.0 , + T3_TROE= 91.0 , + SPEC_ID_NU= 'CH2','H' , 'CH3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R48', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','H' , 'CH','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R49', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.39000e+16 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,3.0,1.5,2.0,2.0,6.0 , + E= 2242.624 , + N_T= -0.534 , + A_LOW_PR= 2.62000e+33 , + E_LOW_PR= 10208.96 , + N_T_LOW_PR= -4.76 , + A_TROE= 0.783 , + T1_TROE= 2941.0 , + T3_TROE= 74.0 , + SPEC_ID_NU= 'CH3','H' , 'CH4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R50', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+08 , + E= 45354.56 , + N_T= 1.62 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R51', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.09000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= -1087.84 , + N_T= 0.48 , + A_LOW_PR= 2.47000e+24 , + E_LOW_PR= 1778.2 , + N_T_LOW_PR= -2.57 , + A_TROE= 0.7824 , + T1_TROE= 2755.0 , + T3_TROE= 271.0 , + SPEC_ID_NU= 'H','HCO' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R52', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.34000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R53', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 15062.4 , + N_T= 0.454 , + A_LOW_PR= 1.27000e+32 , + E_LOW_PR= 27321.52 , + N_T_LOW_PR= -4.82 , + A_TROE= 0.7187 , + T1_TROE= 1291.0 , + T3_TROE= 103.00000000000001 , + SPEC_ID_NU= 'CH2O','H' , 'CH2OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R54', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 10878.4 , + N_T= 0.454 , + A_LOW_PR= 2.20000e+30 , + E_LOW_PR= 23263.04 , + N_T_LOW_PR= -4.8 , + A_TROE= 0.758 , + T1_TROE= 1555.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'CH2O','H' , 'CH3O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R55', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.74000e+07 , + E= 11472.528 , + N_T= 1.9 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R56', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.05500e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 359.824 , + N_T= 0.5 , + A_LOW_PR= 4.36000e+31 , + E_LOW_PR= 21254.72 , + N_T_LOW_PR= -4.65 , + A_TROE= 0.6 , + T1_TROE= 90000.0 , + T3_TROE= 100.0 , + SPEC_ID_NU= 'CH2OH','H' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R57', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R58', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65000e+11 , + E= -1188.256 , + N_T= 0.65 , + SPEC_ID_NU= 'CH2OH','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R59', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.28000e+13 , + E= 2552.24 , + N_T= -0.09 , + SPEC_ID_NU= 'CH2OH','H' , 'CH2(S)','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R60', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.43000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 209.2 , + N_T= 0.515 , + A_LOW_PR= 4.66000e+41 , + E_LOW_PR= 58910.72 , + N_T_LOW_PR= -7.44 , + A_TROE= 0.7 , + T1_TROE= 90000.0 , + T3_TROE= 100.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / + Reaction with same element both side: 60 +&REAC ID='R61', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.15000e+07 , + E= 8050.016 , + N_T= 1.63 , + SPEC_ID_NU= 'CH3O','H' , 'CH2OH','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R62', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R63', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+12 , + E= -460.24 , + N_T= 0.5 , + SPEC_ID_NU= 'CH3O','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R64', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.62000e+14 , + E= 4476.88 , + N_T= -0.23 , + SPEC_ID_NU= 'CH3O','H' , 'CH2(S)','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R65', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+07 , + E= 20376.08 , + N_T= 2.1 , + SPEC_ID_NU= 'CH3OH','H' , 'CH2OH','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R66', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+06 , + E= 20376.08 , + N_T= 2.1 , + SPEC_ID_NU= 'CH3OH','H' , 'CH3O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R67', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 10041.6 , + N_T= 0.0 , + A_LOW_PR= 3.80000e+40 , + E_LOW_PR= 30208.48 , + N_T_LOW_PR= -7.27 , + A_TROE= 0.7507 , + T1_TROE= 1302.0 , + T3_TROE= 98.50000000000001 , + SPEC_ID_NU= 'C2H2','H' , 'C2H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R68', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.08000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 1171.52 , + N_T= 0.27 , + A_LOW_PR= 1.40000e+30 , + E_LOW_PR= 13890.88 , + N_T_LOW_PR= -3.86 , + A_TROE= 0.782 , + T1_TROE= 2663.0 , + T3_TROE= 207.49999999999997 , + SPEC_ID_NU= 'C2H3','H' , 'C2H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R69', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'C2H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R70', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 7614.88 , + N_T= 0.454 , + A_LOW_PR= 6.00000e+41 , + E_LOW_PR= 29162.48 , + N_T_LOW_PR= -7.62 , + A_TROE= 0.9753 , + T1_TROE= 983.9999999999999 , + T3_TROE= 209.99999999999997 , + SPEC_ID_NU= 'C2H4','H' , 'C2H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R71', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.32500e+06 , + E= 51212.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C2H4','H' , 'C2H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R72', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.21000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 6610.72 , + N_T= -0.99 , + A_LOW_PR= 1.99000e+41 , + E_LOW_PR= 27970.04 , + N_T_LOW_PR= -7.08 , + A_TROE= 0.8422 , + T1_TROE= 2219.0 , + T3_TROE= 125.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R73', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R74', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.15000e+08 , + E= 31505.52 , + N_T= 1.9 , + SPEC_ID_NU= 'C2H6','H' , 'C2H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R75', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCCO' , 'CH2(S)','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R76', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','H' , 'H2','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R77', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.13000e+13 , + E= 14342.752 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','H' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R78', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+07 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 333046.4 , + N_T= 1.5 , + A_LOW_PR= 5.07000e+27 , + E_LOW_PR= 352920.4 , + N_T_LOW_PR= -3.42 , + A_TROE= 0.932 , + T1_TROE= 1540.0 , + T3_TROE= 197.00000000000003 , + SPEC_ID_NU= 'CO','H2' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R79', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.16000e+08 , + E= 14351.12 , + N_T= 1.51 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R80', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.40000e+13 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= -0.37 , + A_LOW_PR= 2.30000e+18 , + E_LOW_PR= -7112.8 , + N_T_LOW_PR= -0.9 , + A_TROE= 0.7346 , + T1_TROE= 1756.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'OH' , 'H2O2' , + NU= -2.0 , 1.0 / +&REAC ID='R81', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.57000e+04 , + E= -8828.24 , + N_T= 2.4 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R82', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.45000e+13 , + E= -2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R83', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 1786.568 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R84', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+18 , + E= 123051.44 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R85', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C','OH' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R86', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','OH' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R87', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R88', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.13000e+07 , + E= 12552.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R89', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R90', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.79000e+18 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 5564.72 , + N_T= -1.43 , + A_LOW_PR= 4.00000e+36 , + E_LOW_PR= 13137.76 , + N_T_LOW_PR= -5.92 , + A_TROE= 0.412 , + T1_TROE= 5900.0 , + T3_TROE= 195.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R91', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+07 , + E= 22677.28 , + N_T= 1.6 , + SPEC_ID_NU= 'CH3','OH' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R92', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.44000e+17 , + E= 5928.728 , + N_T= -1.34 , + SPEC_ID_NU= 'CH3','OH' , 'CH2(S)','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R93', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+08 , + E= 13054.08 , + N_T= 1.6 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R94', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.76000e+07 , + E= 292.88 , + N_T= 1.228 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R95', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','OH' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R96', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.43000e+09 , + E= -1870.248 , + N_T= 1.18 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R97', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R98', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R99', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.44000e+06 , + E= -3514.56 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3OH','OH' , 'CH2OH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R100', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.30000e+06 , + E= 6276.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3OH','OH' , 'CH3O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R101', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.18000e-04 , + E= -4184.0 , + N_T= 4.5 , + SPEC_ID_NU= 'C2H2','OH' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R102', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.83000e-04 , + E= -8368.0 , + N_T= 4.0 , + SPEC_ID_NU= 'C2H2','OH' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R103', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','OH' , 'C2H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R104', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+06 , + E= 10460.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','OH' , 'C2H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R105', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.54000e+06 , + E= 3640.08 , + N_T= 2.12 , + SPEC_ID_NU= 'C2H6','OH' , 'C2H5','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R106', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.50000e+12 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','OH' , 'H2O','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R107', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+11 , + E= -6819.92 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R108', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+14 , + E= 50208.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R109', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HO2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R110', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH4','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R111', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.78000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R112', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 98742.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','HO2' , 'CO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R113', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+06 , + E= 50208.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2O','HO2' , 'H2O2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R114', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.80000e+13 , + E= 2409.984 , + N_T= 0.0 , + SPEC_ID_NU= 'C','O2' , 'CO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R115', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C','CH3' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R116', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.71000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O2' , 'HCO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R117', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.08000e+14 , + E= 13012.24 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H2' , 'CH2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R118', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.71000e+12 , + E= -3158.92 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H2O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R119', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R120', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH3' , 'C2H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R121', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH4' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R122', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 2.69000e+28 , + E_LOW_PR= 8100.224 , + N_T_LOW_PR= -3.74 , + A_TROE= 0.5757 , + T1_TROE= 1652.0 , + T3_TROE= 237.00000000000003 , + SPEC_ID_NU= 'CH','CO' , 'HCCO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R123', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.90000e+14 , + E= 66073.728 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CO2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R124', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.46000e+13 , + E= -2154.76 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R125', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','HCCO' , 'C2H2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R126', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R127', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+05 , + E= 30250.32 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R128', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+15 , + E= 49973.696 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R129', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R130', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.46000e+06 , + E= 34601.68 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R131', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.10000e+11 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 18869.84 , + N_T= 0.5 , + A_LOW_PR= 2.69000e+33 , + E_LOW_PR= 29685.48 , + N_T_LOW_PR= -5.11 , + A_TROE= 0.5907 , + T1_TROE= 1226.0 , + T3_TROE= 275.0 , + SPEC_ID_NU= 'CH2','CO' , 'CH2CO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R132', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HCCO' , 'C2H3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / + Reaction with same element both side: 132 +&REAC ID='R133', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 2510.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','N2' , 'CH2','N2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R134', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R135', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','O2' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R136', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R137', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.82000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 4790.68 , + N_T= -1.16 , + A_LOW_PR= 1.88000e+38 , + E_LOW_PR= 21087.36 , + N_T_LOW_PR= -6.36 , + A_TROE= 0.6027 , + T1_TROE= 3921.9999999999995 , + T3_TROE= 208.0 , + SPEC_ID_NU= 'CH2(S)','H2O' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / + Reaction with same element both side: 137 +&REAC ID='R138', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','H2O' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R139', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R140', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / + Reaction with same element both side: 140 +&REAC ID='R141', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','CO' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / + Reaction with same element both side: 141 +&REAC ID='R142', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','CO2' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R143', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2(S)','CO2' , 'CH2O','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R144', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= -2301.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H6','CH2(S)' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R145', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.56000e+13 , + E= 127528.32 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R146', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.31000e+12 , + E= 84997.96 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R147', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.45000e+04 , + E= 21673.12 , + N_T= 2.47 , + SPEC_ID_NU= 'CH3','H2O2' , 'CH4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R148', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.77000e+16 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 2736.336 , + N_T= -1.18 , + A_LOW_PR= 3.40000e+41 , + E_LOW_PR= 11556.208 , + N_T_LOW_PR= -7.03 , + A_TROE= 0.619 , + T1_TROE= 1180.0 , + T3_TROE= 73.2 , + SPEC_ID_NU= 'CH3' , 'C2H6' , + NU= -2.0 , 1.0 / +&REAC ID='R149', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.84000e+12 , + E= 44350.4 , + N_T= 0.1 , + SPEC_ID_NU= 'CH3' , 'C2H5','H' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R150', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.64800e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'CH4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R151', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.32000e+03 , + E= 24518.24 , + N_T= 2.81 , + SPEC_ID_NU= 'CH2O','CH3' , 'CH4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R152', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+07 , + E= 41588.96 , + N_T= 1.5 , + SPEC_ID_NU= 'CH3','CH3OH' , 'CH2OH','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R153', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+07 , + E= 41588.96 , + N_T= 1.5 , + SPEC_ID_NU= 'CH3','CH3OH' , 'CH3O','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R154', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.27000e+05 , + E= 38492.8 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'C2H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R155', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.14000e+06 , + E= 43722.8 , + N_T= 1.74 , + SPEC_ID_NU= 'C2H6','CH3' , 'C2H5','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R156', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+18 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R157', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.87000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,0.0 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R158', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.34500e+13 , + E= 1673.6 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O2' , 'CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R159', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 3765.6 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R160', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.28000e-13 , + E= -14769.52 , + N_T= 7.6 , + SPEC_ID_NU= 'CH3O','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R161', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.58000e+16 , + E= 4246.76 , + N_T= -1.39 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R162', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= 363045.68 , + N_T= 0.44 , + A_LOW_PR= 1.58000e+51 , + E_LOW_PR= 409195.2 , + N_T_LOW_PR= -9.3 , + A_TROE= 0.7345 , + T1_TROE= 1035.0 , + T3_TROE= 180.0 , + SPEC_ID_NU= 'C2H4' , 'C2H2','H2' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R163', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.40000e+11 , + E= 16213.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O2' , 'C2H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R164', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+12 , + E= 3573.136 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O2' , 'CO','OH' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R165', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO' , 'C2H2','CO' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R166', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.37000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CO','H','H2' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R167', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.70000e+06 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH2CHO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R168', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+15 , + E= 72508.72 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R169', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 8.00000e+09 , + E= -7342.92 , + N_T= 0.5 , + SPEC_ID_NU= 'CH3','OH' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R170', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.97000e+12 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= -1548.08 , + N_T= 0.43 , + A_LOW_PR= 4.82000e+25 , + E_LOW_PR= 2468.56 , + N_T_LOW_PR= -2.8 , + A_TROE= 0.578 , + T1_TROE= 2535.0 , + T3_TROE= 122.0 , + SPEC_ID_NU= 'CH','H2' , 'CH3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R171', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.80000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,2.0 / +&REAC ID='R172', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CH2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R173', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + E= 45977.976 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R174', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.82000e+10 , + E= -3912.04 , + N_T= 0.25 , + SPEC_ID_NU= 'CH2(S)','H2O' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R175', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.03000e+11 , + E= 46.024 , + N_T= 0.29 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2CHO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R176', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33700e+06 , + E= -1606.656 , + N_T= 1.61 , + SPEC_ID_NU= 'C2H3','O2' , 'C2H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R177', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.86500e+11 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,6.0 , + E= -7342.92 , + N_T= 0.422 , + A_LOW_PR= 1.01200e+42 , + E_LOW_PR= 16125.136 , + N_T_LOW_PR= -7.63 , + A_TROE= 0.465 , + T1_TROE= 1772.9999999999998 , + T3_TROE= 201.0 , + SPEC_ID_NU= 'CH2CO','H' , 'CH2CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R178', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O' , 'CH2','CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R179', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.81000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'CH2O','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R180', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.35000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'HCO','OH' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R181', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R182', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH2CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R183', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','OH' , 'CH2CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R184', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.01000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','OH' , 'CH2OH','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds similarity index 100% rename from Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds rename to Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_USC.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_USC.fds new file mode 100644 index 00000000000..38c294623af --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_USC.fds @@ -0,0 +1,5245 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.708 , + FORMULA='N2.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298677,0.0014082404,-3.963222e-06,5.641515e-09,-2.444854e-12,-1020.8999,3.950372, + POLYNOMIAL_COEFF(1:7,2)= 2.92664,0.0014879768,-5.68476e-07,1.0097038e-10,-6.753351e-15,-922.7977,5.980528, + ENTHALPY_OF_FORMATION= 0.00142 , +/ +&SPEC ID='H2', + PR_GAS= 0.69 , + FORMULA='H2.0', + SIGMALJ= 2.92 , + EPSILONKLJ= 38.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.34433112,0.00798052075,-1.9478151e-05,2.01572094e-08,-7.37611761e-12,-917.935173,0.683010238, + POLYNOMIAL_COEFF(1:7,2)= 3.3372792,-4.94024731e-05,4.99456778e-07,-1.79566394e-10,2.00255376e-14,-950.158922,-3.20502331, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.05 , + EPSILONKLJ= 145.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,7.05332819e-13,-1.99591964e-15,2.30081632e-18,-9.27732332e-22,25473.6599,-0.446682853, + POLYNOMIAL_COEFF(1:7,2)= 2.50000001,-2.30842973e-11,1.61561948e-14,-4.73515235e-18,4.98197357e-22,25473.6599,-0.446682914, + ENTHALPY_OF_FORMATION= 217.99743 , +/ +&SPEC ID='O', + PR_GAS= 0.67 , + FORMULA='O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.1682671,-0.00327931884,6.64306396e-06,-6.12806624e-09,2.11265971e-12,29122.2592,2.05193346, + POLYNOMIAL_COEFF(1:7,2)= 2.56942078,-8.59741137e-05,4.19484589e-08,-1.00177799e-11,1.22833691e-15,29217.5791,4.78433864, + ENTHALPY_OF_FORMATION= 249.17392 , +/ +&SPEC ID='O2', + PR_GAS= 0.712 , + FORMULA='O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.78245636,-0.00299673416,9.84730201e-06,-9.68129509e-09,3.24372837e-12,-1063.94356,3.65767573, + POLYNOMIAL_COEFF(1:7,2)= 3.28253784,0.00148308754,-7.57966669e-07,2.09470555e-10,-2.16717794e-14,-1088.45772,5.45323129, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='OH', + PR_GAS= 0.763 , + FORMULA='H1.0O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.99201543,-0.00240131752,4.61793841e-06,-3.88113333e-09,1.3641147e-12,3615.08056,-0.103925458, + POLYNOMIAL_COEFF(1:7,2)= 3.09288767,0.000548429716,1.26505228e-07,-8.79461556e-11,1.17412376e-14,3858.657,4.4766961, + ENTHALPY_OF_FORMATION= 39.34692 , +/ +&SPEC ID='H2O', + PR_GAS= 0.736 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.605 , + EPSILONKLJ= 572.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19864056,-0.0020364341,6.52040211e-06,-5.48797062e-09,1.77197817e-12,-30293.7267,-0.849032208, + POLYNOMIAL_COEFF(1:7,2)= 3.03399249,0.00217691804,-1.64072518e-07,-9.7041987e-11,1.68200992e-14,-30004.2971,4.9667701, + ENTHALPY_OF_FORMATION= -241.82489 , +/ +&SPEC ID='HO2', + PR_GAS= 0.755 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30179801,-0.00474912051,2.11582891e-05,-2.42763894e-08,9.29225124e-12,294.80804,3.71666245, + POLYNOMIAL_COEFF(1:7,2)= 4.0172109,0.00223982013,-6.3365815e-07,1.1424637e-10,-1.07908535e-14,111.856713,3.78510215, + ENTHALPY_OF_FORMATION= 12.55194 , +/ +&SPEC ID='H2O2', + PR_GAS= 0.736 , + FORMULA='H2.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.27611269,-0.000542822417,1.67335701e-05,-2.15770813e-08,8.62454363e-12,-17702.5821,3.43505074, + POLYNOMIAL_COEFF(1:7,2)= 4.16500285,0.00490831694,-1.90139225e-06,3.71185986e-10,-2.87908305e-14,-17861.7877,2.91615662, + ENTHALPY_OF_FORMATION= -135.87937 , +/ +&SPEC ID='C', + PR_GAS= 0.666 , + FORMULA='C1.0', + SIGMALJ= 3.298 , + EPSILONKLJ= 71.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.55423955,-0.000321537724,7.33792245e-07,-7.32234889e-10,2.66521446e-13,85443.8832,4.53130848, + POLYNOMIAL_COEFF(1:7,2)= 2.49266888,4.79889284e-05,-7.2433502e-08,3.74291029e-11,-4.87277893e-15,85451.2953,4.80150373, + ENTHALPY_OF_FORMATION= 716.67672 , +/ +&SPEC ID='CH', + PR_GAS= 0.763 , + FORMULA='C1.0H1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.48981665,0.000323835541,-1.68899065e-06,3.16217327e-09,-1.40609067e-12,70797.2934,2.08401108, + POLYNOMIAL_COEFF(1:7,2)= 2.87846473,0.000970913681,1.44445655e-07,-1.30687849e-10,1.76079383e-14,71012.4364,5.48497999, + ENTHALPY_OF_FORMATION= 597.33526 , +/ +&SPEC ID='CH2', + PR_GAS= 0.763 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.76267867,0.000968872143,2.79489841e-06,-3.85091153e-09,1.68741719e-12,46004.0401,1.56253185, + POLYNOMIAL_COEFF(1:7,2)= 2.87410113,0.00365639292,-1.40894597e-06,2.60179549e-10,-1.87727567e-14,46263.604,6.17119324, + ENTHALPY_OF_FORMATION= 392.33353 , +/ +&SPEC ID='CH2*', + PR_GAS= 0.759 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.19860411,-0.00236661419,8.2329622e-06,-6.68815981e-09,1.94314737e-12,50496.8163,-0.769118967, + POLYNOMIAL_COEFF(1:7,2)= 2.29203842,0.00465588637,-2.01191947e-06,4.17906e-10,-3.39716365e-14,50925.9997,8.62650169, + ENTHALPY_OF_FORMATION= 429.89045 , +/ +&SPEC ID='CH3', + PR_GAS= 0.761 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.6735904,0.00201095175,5.73021856e-06,-6.87117425e-09,2.54385734e-12,16444.9988,1.60456433, + POLYNOMIAL_COEFF(1:7,2)= 2.28571772,0.00723990037,-2.98714348e-06,5.95684644e-10,-4.67154394e-14,16775.5843,8.48007179, + ENTHALPY_OF_FORMATION= 146.89932 , +/ +&SPEC ID='CH4', + PR_GAS= 0.709 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.746 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 5.14987613,-0.0136709788,4.91800599e-05,-4.84743026e-08,1.66693956e-11,-10246.6476,-4.64130376, + POLYNOMIAL_COEFF(1:7,2)= 0.074851495,0.0133909467,-5.73285809e-06,1.22292535e-09,-1.0181523e-13,-9468.34459,18.437318, + ENTHALPY_OF_FORMATION= -74.59965 , +/ +&SPEC ID='CO', + PR_GAS= 0.722 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.65 , + EPSILONKLJ= 98.1 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.57953347,-0.00061035368,1.01681433e-06,9.07005884e-10,-9.04424499e-13,-14344.086,3.50840928, + POLYNOMIAL_COEFF(1:7,2)= 2.71518561,0.00206252743,-9.98825771e-07,2.30053008e-10,-2.03647716e-14,-14151.8724,7.81868772, + ENTHALPY_OF_FORMATION= -110.52949 , +/ +&SPEC ID='CO2', + PR_GAS= 0.726 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.763 , + EPSILONKLJ= 244.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.35677352,0.00898459677,-7.12356269e-06,2.45919022e-09,-1.43699548e-13,-48371.9697,9.90105222, + POLYNOMIAL_COEFF(1:7,2)= 3.85746029,0.00441437026,-2.21481404e-06,5.23490188e-10,-4.72084164e-14,-48759.166,2.27163806, + ENTHALPY_OF_FORMATION= -393.5082 , +/ +&SPEC ID='HCO', + PR_GAS= 0.759 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.22118584,-0.00324392532,1.37799446e-05,-1.33144093e-08,4.33768865e-12,3839.56496,3.39437243, + POLYNOMIAL_COEFF(1:7,2)= 2.77217438,0.00495695526,-2.48445613e-06,5.89161778e-10,-5.33508711e-14,4011.91815,9.79834492, + ENTHALPY_OF_FORMATION= 41.9998 , +/ +&SPEC ID='CH2O', + PR_GAS= 0.727 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.79372315,-0.00990833369,3.73220008e-05,-3.79285261e-08,1.31772652e-11,-14308.9567,0.6028129, + POLYNOMIAL_COEFF(1:7,2)= 1.76069008,0.00920000082,-4.42258813e-06,1.00641212e-09,-8.8385564e-14,-13995.8323,13.656323, + ENTHALPY_OF_FORMATION= -108.5795 , +/ +&SPEC ID='CH2OH', + PR_GAS= 0.741 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.86388918,0.00559672304,5.93271791e-06,-1.04532012e-08,4.36967278e-12,-3193.91367,5.47302243, + POLYNOMIAL_COEFF(1:7,2)= 3.69266569,0.00864576797,-3.7510112e-06,7.87234636e-10,-6.48554201e-14,-3242.50627,5.81043215, + ENTHALPY_OF_FORMATION= -14.62779 , +/ +&SPEC ID='CH3O', + PR_GAS= 0.732 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.106204,0.007216595,5.338472e-06,-7.377636e-09,2.07561e-12,978.6011,13.152177, + POLYNOMIAL_COEFF(1:7,2)= 3.770799,0.007871497,-2.656384e-06,3.944431e-10,-2.112616e-14,127.83252,2.929575, + ENTHALPY_OF_FORMATION= 16.3036 , +/ +&SPEC ID='CH3OH', + PR_GAS= 0.741 , + FORMULA='C1.0H4.0O1.0', + SIGMALJ= 3.626 , + EPSILONKLJ= 481.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 5.71539582,-0.0152309129,6.52441155e-05,-7.10806889e-08,2.61352698e-11,-25642.7656,-1.50409823, + POLYNOMIAL_COEFF(1:7,2)= 1.78970791,0.0140938292,-6.36500835e-06,1.38171085e-09,-1.1706022e-13,-25374.8747,14.5023623, + ENTHALPY_OF_FORMATION= -200.93908 , +/ +&SPEC ID='C2H', + PR_GAS= 0.729 , + FORMULA='C2.0H1.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.88965733,0.0134099611,-2.84769501e-05,2.94791045e-08,-1.09331511e-11,66839.3932,6.22296438, + POLYNOMIAL_COEFF(1:7,2)= 3.16780652,0.00475221902,-1.83787077e-06,3.04190252e-10,-1.7723277e-14,67121.065,6.63589475, + ENTHALPY_OF_FORMATION= 566.20288 , +/ +&SPEC ID='C2H2', + PR_GAS= 0.733 , + FORMULA='C2.0H2.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 0.808681094,0.0233615629,-3.55171815e-05,2.80152437e-08,-8.50072974e-12,26428.9807,13.9397051, + POLYNOMIAL_COEFF(1:7,2)= 4.14756964,0.00596166664,-2.37294852e-06,4.67412171e-10,-3.61235213e-14,25935.9992,-1.23028121, + ENTHALPY_OF_FORMATION= 228.19895 , +/ +&SPEC ID='C2H3', + PR_GAS= 0.751 , + FORMULA='C2.0H3.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.21246645,0.00151479162,2.59209412e-05,-3.57657847e-08,1.47150873e-11,34859.8468,8.51054025, + POLYNOMIAL_COEFF(1:7,2)= 3.016724,0.0103302292,-4.68082349e-06,1.01763288e-09,-8.62607041e-14,34612.8739,7.78732378, + ENTHALPY_OF_FORMATION= 299.73878 , +/ +&SPEC ID='C2H4', + PR_GAS= 0.741 , + FORMULA='C2.0H4.0', + SIGMALJ= 3.971 , + EPSILONKLJ= 280.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.95920148,-0.00757052247,5.70990292e-05,-6.91588753e-08,2.69884373e-11,5089.77593,4.09733096, + POLYNOMIAL_COEFF(1:7,2)= 2.03611116,0.0146454151,-6.71077915e-06,1.47222923e-09,-1.25706061e-13,4939.88614,10.3053693, + ENTHALPY_OF_FORMATION= 52.49976 , +/ +&SPEC ID='C2H5', + PR_GAS= 0.743 , + FORMULA='C2.0H5.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30646568,-0.00418658892,4.97142807e-05,-5.99126606e-08,2.30509004e-11,12841.6265,4.70720924, + POLYNOMIAL_COEFF(1:7,2)= 1.95465642,0.0173972722,-7.98206668e-06,1.75217689e-09,-1.49641576e-13,12857.52,13.4624343, + ENTHALPY_OF_FORMATION= 118.65769 , +/ +&SPEC ID='C2H6', + PR_GAS= 0.742 , + FORMULA='C2.0H6.0', + SIGMALJ= 4.302 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.29142492,-0.0055015427,5.99438288e-05,-7.08466285e-08,2.68685771e-11,-11522.2055,2.66682316, + POLYNOMIAL_COEFF(1:7,2)= 1.0718815,0.0216852677,-1.00256067e-05,2.21412001e-09,-1.9000289e-13,-11426.3932,15.1156107, + ENTHALPY_OF_FORMATION= -83.85116 , +/ +&SPEC ID='HCCO', + PR_GAS= 0.755 , + FORMULA='C2.0H1.0O1.0', + SIGMALJ= 2.5 , + EPSILONKLJ= 150.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.2517214,0.017655021,-2.3729101e-05,1.7275759e-08,-5.0664811e-12,20059.449,12.490417, + POLYNOMIAL_COEFF(1:7,2)= 5.6282058,0.0040853401,-1.5934547e-06,2.8626052e-10,-1.9407832e-14,19327.215,-3.9302595, + ENTHALPY_OF_FORMATION= 177.41087 , +/ +&SPEC ID='CH2CO', + PR_GAS= 0.736 , + FORMULA='C2.0H2.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.1358363,0.0181188721,-1.73947474e-05,9.34397568e-09,-2.01457615e-12,-7042.91804,12.215648, + POLYNOMIAL_COEFF(1:7,2)= 4.51129732,0.00900359745,-4.16939635e-06,9.23345882e-10,-7.94838201e-14,-7551.05311,0.632247205, + ENTHALPY_OF_FORMATION= -47.69978 , +/ +&SPEC ID='HCCOH', + PR_GAS= 0.739 , + FORMULA='C2.0H2.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.2423733,0.031072201,-5.0866864e-05,4.3137131e-08,-1.4014594e-11,8031.6143,13.874319, + POLYNOMIAL_COEFF(1:7,2)= 5.9238291,0.00679236,-2.5658564e-06,4.4987841e-10,-2.9940101e-14,7264.626,-7.6017742, + ENTHALPY_OF_FORMATION= 78.25827 , +/ +&SPEC ID='AR', + PR_GAS= 0.666 , + FORMULA='Ar1.0', + SIGMALJ= 3.33 , + EPSILONKLJ= 136.5 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,5000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,0.0,0.0,0.0,0.0,-745.375,4.366, + POLYNOMIAL_COEFF(1:7,2)= 2.5,0.0,0.0,0.0,0.0,-745.375,4.366, + ENTHALPY_OF_FORMATION= 0.0 , +/ +&SPEC ID='CH2CHO', + PR_GAS= 0.75 , + FORMULA='C2.0H3.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.4090624,0.010738574,1.8914925e-06,7.1585831e-09,2.8673851e-12,1521.4766,9.5714535, + POLYNOMIAL_COEFF(1:7,2)= 5.9756699,0.0081305914,-2.7436245e-06,4.0703041e-10,-2.1760171e-14,490.32178,-5.0320879, + ENTHALPY_OF_FORMATION= 25.3372 , +/ +&SPEC ID='C3H2', + PR_GAS= 0.753 , + FORMULA='C3.0H2.0', + SIGMALJ= 4.1 , + EPSILONKLJ= 209.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 2.9415061,0.027682947,-4.6382396e-05,3.9372626e-08,-1.2770546e-11,66671.312,7.9103537, + POLYNOMIAL_COEFF(1:7,2)= 7.1572642,0.0055660834,-2.2944369e-06,4.4922385e-10,-3.4017182e-14,66001.539,-11.34786, + ENTHALPY_OF_FORMATION= 569.04857 , +/ +&SPEC ID='C3H3', + PR_GAS= 0.751 , + FORMULA='C3.0H3.0', + SIGMALJ= 4.76 , + EPSILONKLJ= 252.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.35110927,0.0327411223,-4.73827135e-05,3.76309808e-08,-1.18540923e-11,40105.7783,15.2058924, + POLYNOMIAL_COEFF(1:7,2)= 7.1422188,0.00761902005,-2.6745995e-06,4.24914801e-10,-2.51475415e-14,38908.7427,-12.5848436, + ENTHALPY_OF_FORMATION= 345.99841 , +/ +&SPEC ID='pC3H4', + PR_GAS= 0.744 , + FORMULA='C3.0H4.0', + SIGMALJ= 4.76 , + EPSILONKLJ= 252.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.6803869,0.015799651,2.5070596e-06,-1.3657623e-08,6.6154285e-12,20802.374,9.8769351, + POLYNOMIAL_COEFF(1:7,2)= 6.02524,0.011336542,-4.0223391e-06,6.4376063e-10,-3.8299635e-14,19620.942,-8.6043785, + ENTHALPY_OF_FORMATION= 185.42984 , +/ +&SPEC ID='aC3H4', + PR_GAS= 0.745 , + FORMULA='C3.0H4.0', + SIGMALJ= 4.76 , + EPSILONKLJ= 252.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.6130445,0.012122575,1.853988e-05,-3.4525149e-08,1.5335079e-11,21541.567,10.226139, + POLYNOMIAL_COEFF(1:7,2)= 6.3168722,0.011133728,-3.9629378e-06,6.3564238e-10,-3.787554e-14,20117.495,-10.995766, + ENTHALPY_OF_FORMATION= 190.91912 , +/ +&SPEC ID='cC3H4', + PR_GAS= 0.743 , + FORMULA='C3.0H4.0', + SIGMALJ= 4.76 , + EPSILONKLJ= 252.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.024621047,0.023197215,-1.8474357e-06,-1.5927593e-08,8.6846155e-12,32334.137,22.729762, + POLYNOMIAL_COEFF(1:7,2)= 6.6999931,0.010357372,-3.4551167e-06,5.0652949e-10,-2.6682276e-14,30199.051,-13.37877, + ENTHALPY_OF_FORMATION= 276.98923 , +/ +&SPEC ID='C4H2', + PR_GAS= 0.742 , + FORMULA='C4.0H2.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.3920103,0.051937565,-9.173734e-05,8.0471986e-08,-2.6898218e-11,54845.266,20.957794, + POLYNOMIAL_COEFF(1:7,2)= 8.6637708,0.0067247189,-2.3593397e-06,3.750638e-10,-2.223094e-14,53252.275,-21.093503, + ENTHALPY_OF_FORMATION= 468.70888 , +/ +&SPEC ID='H2C4O', + PR_GAS= 0.745 , + FORMULA='C4.0H2.0O1.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 4.810971,0.01313999,9.865073e-07,-6.12072e-09,1.640003e-12,25458.03,2.113424, + POLYNOMIAL_COEFF(1:7,2)= 10.26888,0.004896164,-4.885081e-07,-2.708566e-10,5.107013e-14,23469.03,-28.15985, + ENTHALPY_OF_FORMATION= 228.43035 , +/ +&SPEC ID='n-C4H3', + PR_GAS= 0.745 , + FORMULA='C4.0H3.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.31684113,0.0469121,-6.809381e-05,5.3179921e-08,-1.6523005e-11,62476.199,24.622559, + POLYNOMIAL_COEFF(1:7,2)= 5.4328279,0.016860981,-9.4313109e-06,2.5703895e-09,-2.7456309e-13,61600.68,-1.5673981, + ENTHALPY_OF_FORMATION= 531.81428 , +/ +&SPEC ID='i-C4H3', + PR_GAS= 0.745 , + FORMULA='C4.0H3.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.0830412,0.040834274,-6.2159685e-05,5.1679358e-08,-1.7029184e-11,58005.129,13.617462, + POLYNOMIAL_COEFF(1:7,2)= 9.0978165,0.0092207119,-3.3878441e-06,4.9160498e-10,-1.452978e-14,56600.574,-19.802597, + ENTHALPY_OF_FORMATION= 498.75214 , +/ +&SPEC ID='C4H4', + PR_GAS= 0.744 , + FORMULA='C4.0H4.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.9152479,0.052750878,-7.1655944e-05,5.5072423e-08,-1.7286228e-11,32978.504,31.419983, + POLYNOMIAL_COEFF(1:7,2)= 6.6507092,0.016129434,-7.1938875e-06,1.4981787e-09,-1.186411e-13,31195.992,-9.7952118, + ENTHALPY_OF_FORMATION= 284.51825 , +/ +&SPEC ID='n-C4H5', + PR_GAS= 0.746 , + FORMULA='C4.0H5.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.16305321,0.039830137,-3.4000128e-05,1.5147233e-08,-2.4665825e-12,41429.766,23.536163, + POLYNOMIAL_COEFF(1:7,2)= 9.8501978,0.010779008,-1.3672125e-06,-7.7200535e-10,1.8366314e-13,38840.301,-26.001846, + ENTHALPY_OF_FORMATION= 357.33144 , +/ +&SPEC ID='i-C4H5', + PR_GAS= 0.746 , + FORMULA='C4.0H5.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.0199329,0.038005672,-2.755945e-05,7.7835551e-09,4.0209383e-13,37496.223,24.394241, + POLYNOMIAL_COEFF(1:7,2)= 10.229092,0.0094850138,-9.0406445e-08,-1.25961e-09,2.4781468e-13,34642.812,-28.564529, + ENTHALPY_OF_FORMATION= 323.86163 , +/ +&SPEC ID='C4H6', + PR_GAS= 0.745 , + FORMULA='C4.0H6.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.11284465,0.034369022,-1.1107392e-05,-9.210666e-09,6.2065179e-12,11802.27,23.089996, + POLYNOMIAL_COEFF(1:7,2)= 8.8673134,0.01491867,-3.1548716e-06,-4.184133e-10,1.5761258e-13,9133.8516,-23.328171, + ENTHALPY_OF_FORMATION= 110.16725 , +/ +&SPEC ID='C4H612', + PR_GAS= 0.746 , + FORMULA='C4.0H6.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.023467,0.03495919,-2.200905e-05,6.942272e-09,-7.879187e-13,18117.99,19.75066, + POLYNOMIAL_COEFF(1:7,2)= 17.81557,-0.004257502,1.051185e-05,-4.473844e-09,5.848138e-13,12673.42,-69.82662, + ENTHALPY_OF_FORMATION= 164.5918 , +/ +&SPEC ID='C4H81', + PR_GAS= 0.744 , + FORMULA='C4.0H8.0', + SIGMALJ= 5.176 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.181138,0.03085338,5.0865247e-06,-2.4654888e-08,1.1110193e-11,-1790.4004,21.062469, + POLYNOMIAL_COEFF(1:7,2)= 2.0535841,0.034350507,-1.5883197e-05,3.3089662e-09,-2.5361045e-13,-2139.7231,15.543201, + ENTHALPY_OF_FORMATION= -0.54455 , +/ +&SPEC ID='C4H7', + PR_GAS= 0.746 , + FORMULA='C4.0H7.0', + SIGMALJ= 5.176 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.28698254,0.036964495,-8.6277441e-06,-1.5051821e-08,8.9891263e-12,20551.301,24.484467, + POLYNOMIAL_COEFF(1:7,2)= 11.963392,0.011425305,7.8948909e-07,-1.9858872e-09,3.6873645e-13,16962.977,-37.542908, + ENTHALPY_OF_FORMATION= 184.39873 , +/ +&SPEC ID='C6H2', + PR_GAS= 0.744 , + FORMULA='C6.0H2.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.5932624,0.080530145,-0.00014800649,1.3300031e-07,-4.5332313e-11,83273.227,27.980873, + POLYNOMIAL_COEFF(1:7,2)= 13.226281,0.0073904302,-2.2715381e-06,2.5875217e-10,-5.5356741e-15,80565.258,-41.201176, + ENTHALPY_OF_FORMATION= 709.31818 , +/ +&SPEC ID='C6H3', + PR_GAS= 0.745 , + FORMULA='C6.0H3.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.1790619,0.05554736,-7.3076168e-05,5.2076736e-08,-1.5046964e-11,85647.312,19.179199, + POLYNOMIAL_COEFF(1:7,2)= 5.8188343,0.027933408,-1.7825427e-05,5.3702536e-09,-6.1707627e-13,85188.25,-0.92147827, + ENTHALPY_OF_FORMATION= 730.99091 , +/ +&SPEC ID='l-C6H4', + PR_GAS= 0.745 , + FORMULA='C6.0H4.0', + SIGMALJ= 5.349 , + EPSILONKLJ= 412.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.29590225,0.058053318,-6.7766756e-05,4.3376762e-08,-1.1418864e-11,60001.371,22.31897, + POLYNOMIAL_COEFF(1:7,2)= 12.715182,0.013839662,-4.376544e-06,3.1541636e-10,4.6619026e-14,57031.148,-39.4646, + ENTHALPY_OF_FORMATION= 516.75648 , +/ +&SPEC ID='c-C6H4', + PR_GAS= 0.754 , + FORMULA='C6.0H4.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -3.0991268,0.054030564,-4.0839004e-05,1.0738837e-08,9.807849e-13,52205.711,37.415207, + POLYNOMIAL_COEFF(1:7,2)= 13.849209,0.007880792,1.8243836e-06,-2.1169166e-09,3.7459977e-13,47446.34,-50.404953, + ENTHALPY_OF_FORMATION= 443.52732 , +/ +&SPEC ID='A1', + PR_GAS= 0.753 , + FORMULA='C6.0H6.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -4.899868,0.059806932,-3.6710087e-05,3.2740399e-09,3.7600886e-12,9182.457,44.095642, + POLYNOMIAL_COEFF(1:7,2)= 17.246994,0.0038420164,8.2776232e-06,-4.896112e-09,7.6064545e-13,2664.6055,-71.945175, + ENTHALPY_OF_FORMATION= 83.67384 , +/ +&SPEC ID='A1-', + PR_GAS= 0.753 , + FORMULA='C6.0H5.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -4.9076147,0.059790771,-4.5639827e-05,1.4964993e-08,-9.1767826e-13,38733.41,46.56778, + POLYNOMIAL_COEFF(1:7,2)= 14.493439,0.0075712688,3.7894542e-06,-3.07695e-09,5.134782e-13,33189.977,-54.28894, + ENTHALPY_OF_FORMATION= 328.86705 , +/ +&SPEC ID='C6H5O', + PR_GAS= 0.753 , + FORMULA='C6.0H5.0O1.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.8219433,0.04812251,-4.6792302e-06,-3.4018594e-08,1.8649637e-11,4242.918,33.526199, + POLYNOMIAL_COEFF(1:7,2)= 13.833984,0.017618403,-6.0696257e-06,9.1988173e-10,-5.0449181e-14,-692.12549,-50.39299, + ENTHALPY_OF_FORMATION= 47.71486 , +/ +&SPEC ID='C6H5OH', + PR_GAS= 0.754 , + FORMULA='C6.0H6.0O1.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.6956539,0.052271299,-7.202405e-06,-3.5859603e-08,2.0449073e-11,-13284.121,32.54216, + POLYNOMIAL_COEFF(1:7,2)= 14.912073,0.018378135,-6.1983128e-06,9.1983221e-10,-4.9209565e-14,-18375.199,-55.924103, + ENTHALPY_OF_FORMATION= -96.37551 , +/ +&SPEC ID='C5H6', + PR_GAS= 0.74 , + FORMULA='C5.0H6.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 298.15,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -2.8978958,0.043484777,-3.3511005e-06,-3.1103756e-08,1.6912444e-11,15084.742,36.89476, + POLYNOMIAL_COEFF(1:7,2)= 10.62432,0.017735448,-6.2330446e-06,9.7308317e-10,-5.550013e-14,10772.188,-35.773422, + ENTHALPY_OF_FORMATION= -96.37551 , +/ +&SPEC ID='C5H5', + PR_GAS= 0.745 , + FORMULA='C5.0H5.0', + SIGMALJ= 5.18 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.95903718,0.031396859,2.6723794e-05,-6.8941872e-08,3.3301856e-11,30729.12,29.072816, + POLYNOMIAL_COEFF(1:7,2)= 10.844066,0.015392837,-5.5630421e-06,9.0189371e-10,-5.4156531e-14,26900.566,-35.254948, + ENTHALPY_OF_FORMATION= 265.68278 , +/ +&SPEC ID='C5H5O', + PR_GAS= 0.755 , + FORMULA='C5.0H5.0O1.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.23042835,0.032322691,2.8900443e-05,-7.0679977e-08,3.3406891e-11,8075.3082,25.330974, + POLYNOMIAL_COEFF(1:7,2)= 12.606422,0.01674726,-6.1098574e-06,9.9676557e-10,-6.0113201e-14,3931.3455,-42.604277, + ENTHALPY_OF_FORMATION= 80.75083 , +/ +&SPEC ID='C5H4OH', + PR_GAS= 0.757 , + FORMULA='C5.0H5.0O1.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.2822236,0.04904116,-1.3688997e-05,-2.9133858e-08,1.9006964e-11,8008.7098,30.798358, + POLYNOMIAL_COEFF(1:7,2)= 13.367912,0.015205785,-5.4592258e-06,8.8134866e-10,-5.2774454e-14,3841.1506,-45.920839, + ENTHALPY_OF_FORMATION= 80.12323 , +/ +&SPEC ID='C5H4O', + PR_GAS= 0.749 , + FORMULA='C5.0H4.0O1.0', + SIGMALJ= 5.29 , + EPSILONKLJ= 464.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= -2.3915355,0.04736368,-3.0728171e-05,7.8031552e-09,-2.5145729e-13,4374.0152,34.594337, + POLYNOMIAL_COEFF(1:7,2)= 4.7927242,0.02922168,-1.5997486e-05,4.2069049e-09,-4.2815179e-13,2284.9286,-3.0131893, + ENTHALPY_OF_FORMATION= 45.81202 , +/ +&SPEC ID='C3H8', + PR_GAS= 0.747 , + FORMULA='C3.0H8.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.92851093,0.026460566,6.0332446e-06,-2.1914953e-08,9.4961544e-12,-14057.907,19.225538, + POLYNOMIAL_COEFF(1:7,2)= 7.5244152,0.018898282,-6.2921041e-06,9.2161457e-10,-4.8684478e-14,-16564.394,-17.838375, + ENTHALPY_OF_FORMATION= -104.68375 , +/ +&SPEC ID='nC3H7', + PR_GAS= 0.749 , + FORMULA='C3.0H7.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.0491173,0.026008973,2.3542516e-06,-1.9595132e-08,9.3720207e-12,10312.346,21.136034, + POLYNOMIAL_COEFF(1:7,2)= 7.7097479,0.016031485,-5.2720238e-06,7.5888352e-10,-3.8862719e-14,7976.2236,-15.515297, + ENTHALPY_OF_FORMATION= 97.84153 , +/ +&SPEC ID='iC3H7', + PR_GAS= 0.746 , + FORMULA='C3.0H7.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.4449199,0.020999112,7.7036222e-06,-1.8476253e-08,7.1282962e-12,9422.3724,20.116317, + POLYNOMIAL_COEFF(1:7,2)= 6.5192741,0.017220104,-5.7364217e-06,8.4130732e-10,-4.4565913e-14,7322.7193,-9.0830215, + ENTHALPY_OF_FORMATION= 89.9742 , +/ +&SPEC ID='C3H6', + PR_GAS= 0.747 , + FORMULA='C3.0H6.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.493307,0.02092518,4.486794e-06,-1.668912e-08,7.158146e-12,1074.826,16.14534, + POLYNOMIAL_COEFF(1:7,2)= 6.732257,0.01490834,-4.949899e-06,7.212022e-10,-3.766204e-14,-923.5703,-13.31335, + ENTHALPY_OF_FORMATION= 20.45459 , +/ +&SPEC ID='aC3H5', + PR_GAS= 0.751 , + FORMULA='C3.0H5.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.3631835,0.019813821,1.249706e-05,-3.3355555e-08,1.5846571e-11,19245.629,17.173214, + POLYNOMIAL_COEFF(1:7,2)= 6.5007877,0.014324731,-5.6781632e-06,1.1080801e-09,-9.0363887e-14,17482.449,-11.24305, + ENTHALPY_OF_FORMATION= 171.15062 , +/ +&SPEC ID='CH3CCH2', + PR_GAS= 0.747 , + FORMULA='C3.0H5.0', + SIGMALJ= 4.982 , + EPSILONKLJ= 266.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.7329209,0.02239462,-5.1490611e-06,-6.7596466e-09,3.8253211e-12,29040.498,16.568878, + POLYNOMIAL_COEFF(1:7,2)= 5.4255528,0.015511072,-5.667835e-06,7.9224388e-10,-1.6878034e-14,27843.027,-3.3527184, + ENTHALPY_OF_FORMATION= 253.55368 , +/ +&SPEC ID='CH3CHO', + PR_GAS= 0.735 , + FORMULA='C2.0H4.0O1.0', + SIGMALJ= 3.97 , + EPSILONKLJ= 436.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 4.7294595,-0.0031932858,4.7534921e-05,-5.7458611e-08,2.1931112e-11,-21572.878,4.1030159, + POLYNOMIAL_COEFF(1:7,2)= 5.4041108,0.011723059,-4.2263137e-06,6.8372451e-10,-4.0984863e-14,-22593.122,-3.4807917, + ENTHALPY_OF_FORMATION= -166.18923 , +/ +&SPEC ID='C2H3CHO', + PR_GAS= 0.741 , + FORMULA='C3.0H4.0O1.0', + SIGMALJ= 5.176 , + EPSILONKLJ= 357.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 298.15,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.1529584,0.028040214,-1.5072153e-05,1.5905842e-09,8.4930371e-13,-10417.694,21.453279, + POLYNOMIAL_COEFF(1:7,2)= 4.835318,0.019772601,-1.0426628e-05,2.6525803e-09,-2.6278207e-13,-11557.837,1.8853144, + ENTHALPY_OF_FORMATION= -166.18923 , +/ +&REAC ID='R1', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+17 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.83,3.0,3.0,4.0,4.0,2.0,1.75,3.6,2.4,15.4,4.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'O' , 'O2' , + NU= -2.0 , 1.0 / +&REAC ID='R2', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+17 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H','O' , 'OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.87000e+04 , + E= 26191.84 , + N_T= 2.7 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','O' , 'O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R5', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.63000e+06 , + E= 16736.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H2O2','O' , 'HO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R6', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.70000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R7', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R8', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R9', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R10', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.06000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R11', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+09 , + E= 35982.4 , + N_T= 1.5 , + SPEC_ID_NU= 'CH4','O' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R12', + REACTYPE='FALLOFF-LINDEMANN', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+10 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','O2','pC3H4' , + THIRD_EFF= 0.5,3.0,3.0,4.0,4.0,2.0,1.5,3.5,2.0,6.0,6.0,4.0 , + E= 9978.84 , + N_T= 0.0 , + A_LOW_PR= 6.02000e+14 , + E_LOW_PR= 12552.0 , + N_T_LOW_PR= 0.0 , + SPEC_ID_NU= 'CO','O' , 'CO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R13', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R14', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R15', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.90000e+13 , + E= 14811.36 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R16', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R17', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.88000e+05 , + E= 12970.4 , + N_T= 2.5 , + SPEC_ID_NU= 'CH3OH','O' , 'CH2OH','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+05 , + E= 20920.0 , + N_T= 2.5 , + SPEC_ID_NU= 'CH3OH','O' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R20', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','O' , 'CH','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.35000e+07 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'H','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.60000e+19 , + E= 121126.8 , + N_T= -1.41 , + SPEC_ID_NU= 'C2H2','O' , 'C2H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.94000e+06 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R25', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+07 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R26', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.24000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O' , 'CH2O','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R27', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.98000e+07 , + E= 23806.96 , + N_T= 1.92 , + SPEC_ID_NU= 'C2H6','O' , 'C2H5','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R28', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O' , 'CO','H' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R29', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'HCCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R30', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.75000e+12 , + E= 5648.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','O' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R31', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+12 , + E= 199995.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O2' , 'CO2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R32', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 167360.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O2' , 'HCO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R33', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+18 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CO','CO2','H2O','N2','O2','pC3H4' , + THIRD_EFF= 0.0,3.0,1.5,4.0,4.0,0.75,1.5,0.0,0.0,0.0,4.0 , + E= 0.0 , + N_T= -0.86 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R34', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.08000e+19 , + THIRD_EFF_ID= 'O2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.24 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R35', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.12600e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.76 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R36', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+19 , + THIRD_EFF_ID= 'N2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.24 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R37', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+17 , + THIRD_EFF_ID= 'AR' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.8 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R38', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.65000e+16 , + E= 71299.544 , + N_T= -0.6707 , + SPEC_ID_NU= 'H','O2' , 'O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R39', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+18 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.63,3.0,3.0,4.0,4.0,2.0,0.0,0.0,0.0,4.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R40', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+16 , + THIRD_EFF_ID= 'H2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.6 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R41', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.25 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R42', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.50000e+20 , + THIRD_EFF_ID= 'CO2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R43', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+22 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','H2','H2O','pC3H4' , + THIRD_EFF= 0.38,3.0,3.0,4.0,4.0,2.0,0.73,3.65,4.0 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R44', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.97000e+12 , + E= 2807.464 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R45', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.75000e+13 , + E= 4468.512 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R46', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+13 , + E= 2656.84 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R47', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.21000e+07 , + E= 21756.8 , + N_T= 2.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R48', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 15062.4 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R49', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H' , 'C','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R50', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+14 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.04000e+26 , + E_LOW_PR= 6694.4 , + N_T_LOW_PR= -2.76 , + A_TROE= 0.562 , + T1_TROE= 5836.0 , + T3_TROE= 91.0 , + SPEC_ID_NU= 'CH2','H' , 'CH3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R51', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H' , 'CH','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R52', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.39000e+16 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,3.0,1.5,2.0,2.0,6.0,4.0 , + E= 2242.624 , + N_T= -0.534 , + A_LOW_PR= 2.62000e+33 , + E_LOW_PR= 10208.96 , + N_T_LOW_PR= -4.76 , + A_TROE= 0.783 , + T1_TROE= 2941.0 , + T3_TROE= 74.0 , + SPEC_ID_NU= 'CH3','H' , 'CH4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R53', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+08 , + E= 45354.56 , + N_T= 1.62 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R54', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.09000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= -1087.84 , + N_T= 0.48 , + A_LOW_PR= 2.47000e+24 , + E_LOW_PR= 1778.2 , + N_T_LOW_PR= -2.57 , + A_TROE= 0.7824 , + T1_TROE= 2755.0 , + T3_TROE= 271.0 , + SPEC_ID_NU= 'H','HCO' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R55', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.34000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R56', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 15062.4 , + N_T= 0.454 , + A_LOW_PR= 1.27000e+32 , + E_LOW_PR= 27321.52 , + N_T_LOW_PR= -4.82 , + A_TROE= 0.7187 , + T1_TROE= 1291.0 , + T3_TROE= 103.00000000000001 , + SPEC_ID_NU= 'CH2O','H' , 'CH2OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R57', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.40000e+11 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 10878.4 , + N_T= 0.454 , + A_LOW_PR= 2.20000e+30 , + E_LOW_PR= 23263.04 , + N_T_LOW_PR= -4.8 , + A_TROE= 0.758 , + T1_TROE= 1555.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'CH2O','H' , 'CH3O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R58', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.74000e+07 , + E= 11472.528 , + N_T= 1.9 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R59', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.05500e+12 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 359.824 , + N_T= 0.5 , + A_LOW_PR= 4.36000e+31 , + E_LOW_PR= 21254.72 , + N_T_LOW_PR= -4.65 , + A_TROE= 0.6 , + T1_TROE= 90000.0 , + T3_TROE= 100.0 , + SPEC_ID_NU= 'CH2OH','H' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R60', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R61', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65000e+11 , + E= -1188.256 , + N_T= 0.65 , + SPEC_ID_NU= 'CH2OH','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R62', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.28000e+13 , + E= 2552.24 , + N_T= -0.09 , + SPEC_ID_NU= 'CH2OH','H' , 'CH2*','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R63', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.43000e+12 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 209.2 , + N_T= 0.515 , + A_LOW_PR= 4.66000e+41 , + E_LOW_PR= 58910.72 , + N_T_LOW_PR= -7.44 , + A_TROE= 0.7 , + T1_TROE= 90000.0 , + T3_TROE= 100.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R64', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.15000e+07 , + E= 8050.016 , + N_T= 1.63 , + SPEC_ID_NU= 'CH3O','H' , 'CH2OH','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R65', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R66', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+12 , + E= -460.24 , + N_T= 0.5 , + SPEC_ID_NU= 'CH3O','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R67', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.62000e+14 , + E= 4476.88 , + N_T= -0.23 , + SPEC_ID_NU= 'CH3O','H' , 'CH2*','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R68', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+07 , + E= 20376.08 , + N_T= 2.1 , + SPEC_ID_NU= 'CH3OH','H' , 'CH2OH','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R69', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+06 , + E= 20376.08 , + N_T= 2.1 , + SPEC_ID_NU= 'CH3OH','H' , 'CH3O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R70', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+17 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= -1.0 , + A_LOW_PR= 3.75000e+33 , + E_LOW_PR= 7949.6 , + N_T_LOW_PR= -4.8 , + A_TROE= 0.6464 , + T1_TROE= 1315.0 , + T3_TROE= 132.0 , + SPEC_ID_NU= 'C2H','H' , 'C2H2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R71', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 10041.6 , + N_T= 0.0 , + A_LOW_PR= 3.80000e+40 , + E_LOW_PR= 30208.48 , + N_T_LOW_PR= -7.27 , + A_TROE= 0.7507 , + T1_TROE= 1302.0 , + T3_TROE= 98.50000000000001 , + SPEC_ID_NU= 'C2H2','H' , 'C2H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R72', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.08000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 1171.52 , + N_T= 0.27 , + A_LOW_PR= 1.40000e+30 , + E_LOW_PR= 13890.88 , + N_T_LOW_PR= -3.86 , + A_TROE= 0.782 , + T1_TROE= 2663.0 , + T3_TROE= 207.49999999999997 , + SPEC_ID_NU= 'C2H3','H' , 'C2H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R73', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.03000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'C2H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R74', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.83000e+11 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 7614.88 , + N_T= 0.454 , + A_LOW_PR= 6.00000e+41 , + E_LOW_PR= 29162.48 , + N_T_LOW_PR= -7.62 , + A_TROE= 0.9753 , + T1_TROE= 983.9999999999999 , + T3_TROE= 209.99999999999997 , + SPEC_ID_NU= 'C2H4','H' , 'C2H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R75', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.32500e+06 , + E= 51212.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C2H4','H' , 'C2H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R76', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.21000e+17 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 6610.72 , + N_T= -0.99 , + A_LOW_PR= 1.99000e+41 , + E_LOW_PR= 27970.04 , + N_T_LOW_PR= -7.08 , + A_TROE= 0.8422 , + T1_TROE= 2219.0 , + T3_TROE= 125.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R77', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','H' , 'C2H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R78', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.15000e+08 , + E= 31505.52 , + N_T= 1.9 , + SPEC_ID_NU= 'C2H6','H' , 'C2H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R79', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCCO' , 'CH2*','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R80', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','H' , 'H2','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R81', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.13000e+13 , + E= 14342.752 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','H' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R82', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCCOH' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R83', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+07 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 333046.4 , + N_T= 1.5 , + A_LOW_PR= 5.07000e+27 , + E_LOW_PR= 352920.4 , + N_T_LOW_PR= -3.42 , + A_TROE= 0.932 , + T1_TROE= 1540.0 , + T3_TROE= 197.00000000000003 , + SPEC_ID_NU= 'CO','H2' , 'CH2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R84', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.16000e+08 , + E= 14351.12 , + N_T= 1.51 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R85', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.40000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= -0.37 , + A_LOW_PR= 2.30000e+18 , + E_LOW_PR= -7112.8 , + N_T_LOW_PR= -0.9 , + A_TROE= 0.7346 , + T1_TROE= 1756.0 , + T3_TROE= 94.0 , + SPEC_ID_NU= 'OH' , 'H2O2' , + NU= -2.0 , 1.0 / +&REAC ID='R86', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.57000e+04 , + E= -8828.24 , + N_T= 2.4 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R87', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.45000e+13 , + E= -2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R88', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 1786.568 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R89', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+18 , + E= 123051.44 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R90', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C','OH' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R91', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','OH' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R92', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R93', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.13000e+07 , + E= 12552.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R94', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R95', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.79000e+18 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 5564.72 , + N_T= -1.43 , + A_LOW_PR= 4.00000e+36 , + E_LOW_PR= 13137.76 , + N_T_LOW_PR= -5.92 , + A_TROE= 0.412 , + T1_TROE= 5900.0 , + T3_TROE= 195.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R96', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+07 , + E= 22677.28 , + N_T= 1.6 , + SPEC_ID_NU= 'CH3','OH' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R97', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.44000e+17 , + E= 5928.728 , + N_T= -1.34 , + SPEC_ID_NU= 'CH3','OH' , 'CH2*','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R98', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+08 , + E= 13054.08 , + N_T= 1.6 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R99', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.76000e+07 , + E= 292.88 , + N_T= 1.228 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R100', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','OH' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R101', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.43000e+09 , + E= -1870.248 , + N_T= 1.18 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R102', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R103', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R104', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.44000e+06 , + E= -3514.56 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3OH','OH' , 'CH2OH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R105', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.30000e+06 , + E= 6276.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3OH','OH' , 'CH3O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R106', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','OH' , 'H','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R107', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.18000e-04 , + E= -4184.0 , + N_T= 4.5 , + SPEC_ID_NU= 'C2H2','OH' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R108', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.04000e+05 , + E= 56484.0 , + N_T= 2.3 , + SPEC_ID_NU= 'C2H2','OH' , 'H','HCCOH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R109', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.37000e+07 , + E= 58576.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','OH' , 'C2H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R110', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.83000e-04 , + E= -8368.0 , + N_T= 4.0 , + SPEC_ID_NU= 'C2H2','OH' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R111', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','OH' , 'C2H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R112', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+06 , + E= 10460.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','OH' , 'C2H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R113', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.54000e+06 , + E= 3640.08 , + N_T= 2.12 , + SPEC_ID_NU= 'C2H6','OH' , 'C2H5','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R114', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.50000e+12 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CO','OH' , 'H2O','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R115', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+11 , + E= -6819.92 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R116', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+14 , + E= 50208.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R117', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HO2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R118', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH4','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R119', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.87000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R120', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 98742.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','HO2' , 'CO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R121', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+06 , + E= 50208.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2O','HO2' , 'H2O2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R122', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.80000e+13 , + E= 2409.984 , + N_T= 0.0 , + SPEC_ID_NU= 'C','O2' , 'CO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R123', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C','CH2' , 'C2H','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R124', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C','CH3' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R125', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.71000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O2' , 'HCO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R126', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.08000e+14 , + E= 13012.24 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H2' , 'CH2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R127', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.71000e+12 , + E= -3158.92 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','H2O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R128', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R129', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH3' , 'C2H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R130', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH4' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R131', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 2.69000e+28 , + E_LOW_PR= 8100.224 , + N_T_LOW_PR= -3.74 , + A_TROE= 0.5757 , + T1_TROE= 1652.0 , + T3_TROE= 237.00000000000003 , + SPEC_ID_NU= 'CH','CO' , 'HCCO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R132', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.90000e+14 , + E= 66073.728 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CO2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R133', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.46000e+13 , + E= -2154.76 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CH2O' , 'CH2CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R134', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','HCCO' , 'C2H2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R135', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R136', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+05 , + E= 30250.32 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R137', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+15 , + E= 49973.696 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R138', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R139', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.46000e+06 , + E= 34601.68 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R140', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.10000e+11 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 18869.84 , + N_T= 0.5 , + A_LOW_PR= 2.69000e+33 , + E_LOW_PR= 29685.48 , + N_T_LOW_PR= -5.11 , + A_TROE= 0.5907 , + T1_TROE= 1226.0 , + T3_TROE= 275.0 , + SPEC_ID_NU= 'CH2','CO' , 'CH2CO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R141', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','HCCO' , 'C2H3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R142', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 2510.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','N2' , 'CH2','N2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R143', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+12 , + E= 2510.4 , + N_T= 0.0 , + SPEC_ID_NU= 'AR','CH2*' , 'AR','CH2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R144', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R145', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','O2' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R146', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H2' , 'CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R147', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.82000e+17 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 4790.68 , + N_T= -1.16 , + A_LOW_PR= 1.88000e+38 , + E_LOW_PR= 21087.36 , + N_T_LOW_PR= -6.36 , + A_TROE= 0.6027 , + T1_TROE= 3921.9999999999995 , + T3_TROE= 208.0 , + SPEC_ID_NU= 'CH2*','H2O' , 'CH3OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R148', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','H2O' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R149', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R150', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R151', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R152', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO2' , 'CH2','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R153', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2*','CO2' , 'CH2O','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R154', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= -2301.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H6','CH2*' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R155', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.56000e+13 , + E= 127528.32 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R156', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.31000e+12 , + E= 84997.96 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R157', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.45000e+04 , + E= 21673.12 , + N_T= 2.47 , + SPEC_ID_NU= 'CH3','H2O2' , 'CH4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R158', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.77000e+16 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 2736.336 , + N_T= -1.18 , + A_LOW_PR= 3.40000e+41 , + E_LOW_PR= 11556.208 , + N_T_LOW_PR= -7.03 , + A_TROE= 0.619 , + T1_TROE= 1180.0 , + T3_TROE= 73.2 , + SPEC_ID_NU= 'CH3' , 'C2H6' , + NU= -2.0 , 1.0 / +&REAC ID='R159', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.84000e+12 , + E= 44350.4 , + N_T= 0.1 , + SPEC_ID_NU= 'CH3' , 'C2H5','H' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R160', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.64800e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'CH4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R161', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.32000e+03 , + E= 24518.24 , + N_T= 2.81 , + SPEC_ID_NU= 'CH2O','CH3' , 'CH4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R162', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+07 , + E= 41588.96 , + N_T= 1.5 , + SPEC_ID_NU= 'CH3','CH3OH' , 'CH2OH','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R163', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+07 , + E= 41588.96 , + N_T= 1.5 , + SPEC_ID_NU= 'CH3','CH3OH' , 'CH3O','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R164', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.27000e+05 , + E= 38492.8 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'C2H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R165', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.14000e+06 , + E= 43722.8 , + N_T= 1.74 , + SPEC_ID_NU= 'C2H6','CH3' , 'C2H5','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R166', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+18 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R167', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.87000e+17 , + THIRD_EFF_ID= 'C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 3.0,2.0,1.5,2.0,2.0,0.0 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R168', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.34500e+13 , + E= 1673.6 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O2' , 'CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R169', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 3765.6 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2OH','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R170', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.28000e-13 , + E= -14769.52 , + N_T= 7.6 , + SPEC_ID_NU= 'CH3O','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R171', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= -3158.92 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','O2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R172', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.68000e+10 , + E= 8338.712 , + N_T= 0.9 , + SPEC_ID_NU= 'C2H','H2' , 'C2H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R173', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.58000e+16 , + E= 4246.76 , + N_T= -1.39 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R174', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 363045.68 , + N_T= 0.44 , + A_LOW_PR= 1.58000e+51 , + E_LOW_PR= 409195.2 , + N_T_LOW_PR= -9.3 , + A_TROE= 0.7345 , + T1_TROE= 1035.0 , + T3_TROE= 180.0 , + SPEC_ID_NU= 'C2H4' , 'C2H2','H2' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R175', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.40000e+11 , + E= 16213.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O2' , 'C2H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R176', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+12 , + E= 3573.136 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO','O2' , 'CO','OH' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R177', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCCO' , 'C2H2','CO' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R178', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.37000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CO','H','H2' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R179', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.35000e+06 , + E= 920.48 , + N_T= 1.83 , + SPEC_ID_NU= 'C2H4','O' , 'CH2CHO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R180', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.09600e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O' , 'CH3CHO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R181', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+15 , + E= 72508.72 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R182', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 8.00000e+09 , + E= -7342.92 , + N_T= 0.5 , + SPEC_ID_NU= 'CH3','OH' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R183', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.97000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= -1548.08 , + N_T= 0.43 , + A_LOW_PR= 4.82000e+25 , + E_LOW_PR= 2468.56 , + N_T_LOW_PR= -2.8 , + A_TROE= 0.578 , + T1_TROE= 2535.0 , + T3_TROE= 122.0 , + SPEC_ID_NU= 'CH','H2' , 'CH3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R184', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.80000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,2.0 / +&REAC ID='R185', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CH2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R186', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + E= 45977.976 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R187', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.82000e+10 , + E= -3912.04 , + N_T= 0.25 , + SPEC_ID_NU= 'CH2*','H2O' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R188', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.21200e+11 , + E= 46.024 , + N_T= 0.29 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2CHO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R189', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33700e+06 , + E= -1606.656 , + N_T= 1.61 , + SPEC_ID_NU= 'C2H3','O2' , 'C2H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R190', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.92000e+12 , + E= 7564.672 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CHO','O' , 'CH2CHO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R191', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.92000e+12 , + E= 7564.672 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CHO','O' , 'CH3','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R192', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.01000e+13 , + E= 163803.6 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CHO','O2' , 'CH3','CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R193', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.05000e+09 , + E= 10062.52 , + N_T= 1.16 , + SPEC_ID_NU= 'CH3CHO','H' , 'CH2CHO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R194', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.05000e+09 , + E= 10062.52 , + N_T= 1.16 , + SPEC_ID_NU= 'CH3CHO','H' , 'CH3','CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R195', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.34300e+10 , + E= -4656.792 , + N_T= 0.73 , + SPEC_ID_NU= 'CH3CHO','OH' , 'CH3','CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R196', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.01000e+12 , + E= 49885.832 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CHO','HO2' , 'CH3','CO','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R197', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.72000e+06 , + THIRD_EFF_ID= 'CH3' , + THIRD_EFF= 1.0 , + E= 24769.28 , + N_T= 1.77 , + SPEC_ID_NU= 'CH3CHO' , 'CH4','CO' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R198', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.86500e+11 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= -7342.92 , + N_T= 0.422 , + A_LOW_PR= 1.01200e+42 , + E_LOW_PR= 16125.136 , + N_T_LOW_PR= -7.63 , + A_TROE= 0.465 , + T1_TROE= 1772.9999999999998 , + T3_TROE= 201.0 , + SPEC_ID_NU= 'CH2CO','H' , 'CH2CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R199', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O' , 'CH2','CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R200', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.81000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'CH2O','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R201', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.35000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','O2' , 'HCO','OH' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R202', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R203', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','H' , 'CH2CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R204', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','OH' , 'CH2CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R205', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.01000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2CHO','OH' , 'CH2OH','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R206', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.41000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','CH3' , 'C3H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R207', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','CH' , 'C3H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R208', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 27698.08 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','CH2' , 'C3H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R209', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','CH2*' , 'C3H3','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R210', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 12552.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','HCCO' , 'C3H3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R211', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','O' , 'C2H2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R212', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','OH' , 'C2H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R213', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','O2' , 'CO','H','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R214', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','H' , 'C3H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R215', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.55000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','H' , 'pC3H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R216', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.25000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','H' , 'aC3H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R217', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','H' , 'C3H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R218', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','O' , 'C2H','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R219', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.42000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','OH' , 'C3H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R220', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.17000e+10 , + E= 11999.712 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','O2' , 'CH2CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R221', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HO2' , 'C2H3','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R222', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HO2' , 'O2','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R223', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HO2' , 'O2','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R224', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HCO' , 'CO','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R225', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HCO' , 'CO','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R226', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+06 , + E= 23012.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H','aC3H4' , 'C3H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R227', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.46000e+42 , + E= 46818.96 , + N_T= -9.43 , + SPEC_ID_NU= 'H','aC3H4' , 'CH3CCH2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R228', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.52000e+59 , + E= 112754.616 , + N_T= -13.54 , + SPEC_ID_NU= 'H','aC3H4' , 'aC3H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R229', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+07 , + E= 4184.0 , + N_T= 1.8 , + SPEC_ID_NU= 'O','aC3H4' , 'C2H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R230', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.30000e+06 , + E= 8368.0 , + N_T= 2.0 , + SPEC_ID_NU= 'OH','aC3H4' , 'C3H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R231', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+12 , + E= 32216.8 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','aC3H4' , 'C3H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R232', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','aC3H4' , 'C2H2','C3H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R233', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+44 , + E= 289742.0 , + N_T= -9.92 , + SPEC_ID_NU= 'pC3H4' , 'cC3H4' , + NU= -1.0 , 1.0 / +&REAC ID='R234', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.03000e+61 , + E= 381233.528 , + N_T= -13.93 , + SPEC_ID_NU= 'pC3H4' , 'aC3H4' , + NU= -1.0 , 1.0 / +&REAC ID='R235', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.89000e+41 , + E= 207501.296 , + N_T= -9.17 , + SPEC_ID_NU= 'cC3H4' , 'aC3H4' , + NU= -1.0 , 1.0 / +&REAC ID='R236', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.27000e+17 , + E= 42170.536 , + N_T= -0.91 , + SPEC_ID_NU= 'H','pC3H4' , 'H','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R237', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.66000e+47 , + E= 57278.96 , + N_T= -10.58 , + SPEC_ID_NU= 'H','pC3H4' , 'CH3CCH2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R238', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.91000e+60 , + E= 132398.496 , + N_T= -14.37 , + SPEC_ID_NU= 'H','pC3H4' , 'aC3H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R239', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+06 , + E= 23012.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H','pC3H4' , 'C3H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R240', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.04000e+13 , + E= 9414.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','pC3H4' , 'CH3','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R241', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.80000e+12 , + E= 9414.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','pC3H4' , 'C2H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R242', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+06 , + E= 418.4 , + N_T= 2.0 , + SPEC_ID_NU= 'OH','pC3H4' , 'C3H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R243', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','pC3H4' , 'C2H2','C3H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R244', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+12 , + E= 32216.8 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','pC3H4' , 'C3H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R245', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+06 , + E= 28267.104 , + N_T= 2.54 , + SPEC_ID_NU= 'C3H8','H' , 'H2','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R246', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+06 , + E= 18706.664 , + N_T= 2.4 , + SPEC_ID_NU= 'C3H8','H' , 'H2','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R247', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.90000e+05 , + E= 15547.744 , + N_T= 2.68 , + SPEC_ID_NU= 'C3H8','O' , 'OH','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R248', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.76000e+04 , + E= 8811.504 , + N_T= 2.71 , + SPEC_ID_NU= 'C3H8','O' , 'OH','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R249', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+03 , + E= 2204.968 , + N_T= 2.66 , + SPEC_ID_NU= 'C3H8','OH' , 'H2O','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R250', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.70000e+04 , + E= 1644.312 , + N_T= 2.39 , + SPEC_ID_NU= 'C3H8','OH' , 'H2O','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R251', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 213091.12 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H8','O2' , 'HO2','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R252', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 199116.56 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H8','O2' , 'HO2','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R253', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.76000e+04 , + E= 68994.16 , + N_T= 2.55 , + SPEC_ID_NU= 'C3H8','HO2' , 'H2O2','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R254', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.64000e+03 , + E= 58199.44 , + N_T= 2.6 , + SPEC_ID_NU= 'C3H8','HO2' , 'H2O2','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R255', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.03000e-01 , + E= 29928.152 , + N_T= 3.65 , + SPEC_ID_NU= 'C3H8','CH3' , 'CH4','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R256', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.51000e+00 , + E= 22928.32 , + N_T= 3.46 , + SPEC_ID_NU= 'C3H8','CH3' , 'CH4','iC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R257', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 3.01000e+48 , + E_LOW_PR= 24407.7824 , + N_T_LOW_PR= -9.32 , + A_TROE= 0.498 , + T1_TROE= 1314.0 , + T3_TROE= 1314.0 , + SPEC_ID_NU= 'H','nC3H7' , 'C3H8' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R258', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.70000e+24 , + E= 52320.92 , + N_T= -2.92 , + SPEC_ID_NU= 'H','nC3H7' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R259', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','nC3H7' , 'C3H6','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R260', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','nC3H7' , 'C2H5','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R261', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','nC3H7' , 'C3H6','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R262', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+10 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O2','nC3H7' , 'C3H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R263', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','nC3H7' , 'C2H5','CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R264', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','nC3H7' , 'C3H8','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R265', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','nC3H7' , 'C3H6','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R266', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.70000e+58 , + E_LOW_PR= 47127.3208 , + N_T_LOW_PR= -12.08 , + A_TROE= 0.649 , + T1_TROE= 1213.1 , + T3_TROE= 1213.1 , + SPEC_ID_NU= 'H','iC3H7' , 'C3H8' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R267', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+28 , + E= 66592.544 , + N_T= -3.94 , + SPEC_ID_NU= 'H','iC3H7' , 'C2H5','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R268', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','iC3H7' , 'C3H6','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R269', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','iC3H7' , 'CH3','CH3CHO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R270', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','iC3H7' , 'C3H6','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R271', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O2','iC3H7' , 'C3H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R272', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','iC3H7' , 'CH3','CH3CHO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R273', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','iC3H7' , 'C3H8','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R274', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+14 , + E= 0.0 , + N_T= -0.68 , + SPEC_ID_NU= 'CH3','iC3H7' , 'C3H6','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R275', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 13642.7688 , + N_T= 0.0 , + A_LOW_PR= 6.26000e+38 , + E_LOW_PR= 29288.0 , + N_T_LOW_PR= -6.66 , + A_TROE= 1.0 , + T1_TROE= 1310.0 , + T3_TROE= 1000.0 , + SPEC_ID_NU= 'C3H6','H' , 'nC3H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R276', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 6526.2032 , + N_T= 0.0 , + A_LOW_PR= 8.70000e+42 , + E_LOW_PR= 19756.0112 , + N_T_LOW_PR= -7.5 , + A_TROE= 1.0 , + T1_TROE= 645.4 , + T3_TROE= 1000.0 , + SPEC_ID_NU= 'C3H6','H' , 'iC3H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R277', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.57600e+22 , + E= 46777.12 , + N_T= -2.39 , + SPEC_ID_NU= 'C3H6','H' , 'C2H4','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R278', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.50000e+04 , + E= 10418.16 , + N_T= 2.5 , + SPEC_ID_NU= 'C3H6','H' , 'H2','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R279', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+05 , + E= 40961.36 , + N_T= 2.5 , + SPEC_ID_NU= 'C3H6','H' , 'CH3CCH2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R280', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+08 , + E= 1368.168 , + N_T= 1.65 , + SPEC_ID_NU= 'C3H6','O' , 'CH2CO','CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R281', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.50000e+07 , + E= -4066.848 , + N_T= 1.65 , + SPEC_ID_NU= 'C3H6','O' , 'C2H5','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R282', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+11 , + E= 24601.92 , + N_T= 0.7 , + SPEC_ID_NU= 'C3H6','O' , 'OH','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R283', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+10 , + E= 31923.92 , + N_T= 0.7 , + SPEC_ID_NU= 'C3H6','O' , 'CH3CCH2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R284', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.97000e+06 , + E= -1246.832 , + N_T= 2.0 , + SPEC_ID_NU= 'C3H6','OH' , 'H2O','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R285', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+06 , + E= 6066.8 , + N_T= 2.0 , + SPEC_ID_NU= 'C3H6','OH' , 'CH3CCH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R286', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+03 , + E= 58199.44 , + N_T= 2.6 , + SPEC_ID_NU= 'C3H6','HO2' , 'H2O2','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R287', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+00 , + E= 23744.2 , + N_T= 3.5 , + SPEC_ID_NU= 'C3H6','CH3' , 'CH4','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R288', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.40000e-01 , + E= 48785.44 , + N_T= 3.5 , + SPEC_ID_NU= 'C3H6','CH3' , 'CH3CCH2','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R289', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.70000e+14 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.33000e+60 , + E_LOW_PR= 24969.2752 , + N_T_LOW_PR= -12.0 , + A_TROE= 0.02 , + T1_TROE= 1096.6 , + T3_TROE= 1096.6 , + SPEC_ID_NU= 'H','aC3H5' , 'C3H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R290', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','aC3H5' , 'H2','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R291', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','aC3H5' , 'C2H3CHO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R292', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+32 , + E= 126047.184 , + N_T= -5.16 , + SPEC_ID_NU= 'OH','aC3H5' , 'C2H3CHO','H' , + NU= -1.0,-1.0 , 1.0,2.0 / +&REAC ID='R293', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','HCO' , 'C2H3CHO' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R294', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.08000e+12 , + E= 7614.88 , + N_T= 0.454 , + SPEC_ID_NU= 'C2H3CHO','H' , 'C2H4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R295', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 14811.36 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3CHO','O' , 'C2H3','CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R296', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.90000e+07 , + E= 920.48 , + N_T= 1.8 , + SPEC_ID_NU= 'C2H3CHO','O' , 'CH2CO','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R297', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.43000e+09 , + E= -1870.248 , + N_T= 1.18 , + SPEC_ID_NU= 'C2H3CHO','OH' , 'C2H3','CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R298', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','aC3H5' , 'H2O','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R299', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.99000e+15 , + E= 93838.752 , + N_T= -1.4 , + SPEC_ID_NU= 'O2','aC3H5' , 'HO2','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R300', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.19000e+15 , + E= 84215.552 , + N_T= -1.01 , + SPEC_ID_NU= 'O2','aC3H5' , 'CH2O','CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R301', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.82000e+13 , + E= 95642.056 , + N_T= -0.41 , + SPEC_ID_NU= 'O2','aC3H5' , 'C2H3CHO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R302', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.66000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','aC3H5' , 'C3H6','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R303', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','aC3H5' , 'C2H3','CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R304', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','aC3H5' , 'C3H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R305', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+12 , + E= -548.104 , + N_T= -0.32 , + SPEC_ID_NU= 'CH3','aC3H5' , 'CH4','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R306', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'aC3H5' , 'C3H6','aC3H4' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R307', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.06000e+56 , + E= 317431.712 , + N_T= -14.08 , + SPEC_ID_NU= 'aC3H5' , 'CH3CCH2' , + NU= -1.0 , 1.0 / +&REAC ID='R308', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.34000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','H' , 'H2','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R309', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','O' , 'CH2CO','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R310', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','OH' , 'CH2CO','CH3','H' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R311', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','O2' , 'CH2O','CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R312', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','HO2' , 'CH2CO','CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R313', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3CCH2','HCO' , 'C3H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R314', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','CH3CCH2' , 'CH4','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R315', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.28000e+09 , + E= 57086.496 , + N_T= 1.1 , + SPEC_ID_NU= 'C2H2','CH3' , 'H','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R316', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.14000e+09 , + E= 92688.152 , + N_T= 0.86 , + SPEC_ID_NU= 'C2H2','CH3' , 'H','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R317', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.99000e+22 , + E= 78868.4 , + N_T= -4.39 , + SPEC_ID_NU= 'C2H2','CH3' , 'CH3CCH2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R318', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.68000e+53 , + E= 149494.32 , + N_T= -12.82 , + SPEC_ID_NU= 'C2H2','CH3' , 'aC3H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R319', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 4.27000e+58 , + E_LOW_PR= 40876.843199999 , + N_T_LOW_PR= -11.94 , + A_TROE= 0.175 , + T1_TROE= 60000.0 , + T3_TROE= 1340.6 , + SPEC_ID_NU= 'C2H3','CH3' , 'C3H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R320', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+24 , + E= 77897.712 , + N_T= -2.83 , + SPEC_ID_NU= 'C2H3','CH3' , 'H','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R321', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+11 , + E= 32216.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'nC3H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R322', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+14 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= -0.5 , + A_LOW_PR= 6.80000e+61 , + E_LOW_PR= 25104.0 , + N_T_LOW_PR= -13.42 , + A_TROE= 1.0 , + T1_TROE= 1433.9 , + T3_TROE= 1000.0 , + SPEC_ID_NU= 'C2H5','CH3' , 'C3H8' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R323', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.90000e+32 , + E= 82621.448 , + N_T= -5.22 , + SPEC_ID_NU= 'C2H3','C2H5' , 'CH3','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R324', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','C2H2' , 'C4H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R325', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.50000e+37 , + E= 29706.4 , + N_T= -7.68 , + SPEC_ID_NU= 'C2H','C2H2' , 'n-C4H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R326', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+44 , + E= 61295.6 , + N_T= -9.47 , + SPEC_ID_NU= 'C2H','C2H2' , 'i-C4H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R327', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+18 , + E= 44350.4 , + N_T= -1.68 , + SPEC_ID_NU= 'C2H2','C2H3' , 'C4H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R328', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.30000e+38 , + E= 50208.0 , + N_T= -8.76 , + SPEC_ID_NU= 'C2H2','C2H3' , 'n-C4H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R329', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+46 , + E= 77822.4 , + N_T= -10.98 , + SPEC_ID_NU= 'C2H2','C2H3' , 'i-C4H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R330', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','C2H4' , 'C4H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R331', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+21 , + E= 61588.48 , + N_T= -2.44 , + SPEC_ID_NU= 'C2H3','C2H4' , 'C4H6','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R332', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+42 , + E= 52228.872 , + N_T= -8.84 , + SPEC_ID_NU= 'C2H3' , 'C4H6' , + NU= -2.0 , 1.0 / +&REAC ID='R333', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+22 , + E= 57128.336 , + N_T= -2.44 , + SPEC_ID_NU= 'C2H3' , 'H','i-C4H5' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R334', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+20 , + E= 64270.424 , + N_T= -2.04 , + SPEC_ID_NU= 'C2H3' , 'H','n-C4H5' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R335', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','CH' , 'C4H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R336', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','CH2' , 'H','n-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R337', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','CH3' , 'C4H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R338', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H2','HCCO' , 'CO','n-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R339', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','HCCO' , 'C4H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R340', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','CH' , 'H','i-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R341', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3','CH2' , 'C4H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R342', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','i-C4H5' , 'C3H3','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R343', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+12 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 2.60000e+57 , + E_LOW_PR= 40877.68 , + N_T_LOW_PR= -11.94 , + A_TROE= 0.175 , + T1_TROE= 60000.0 , + T3_TROE= 1340.6 , + SPEC_ID_NU= 'C3H3','CH3' , 'C4H612' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R344', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 62760.0 , + N_T= 0.0 , + SPEC_ID_NU= 'A1-','pC3H4' , 'A1','C3H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R345', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 62760.0 , + N_T= 0.0 , + SPEC_ID_NU= 'A1-','aC3H4' , 'A1','C3H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R346', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+42 , + E= 64015.2 , + N_T= -8.72 , + SPEC_ID_NU= 'C4H2','H' , 'n-C4H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R347', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+30 , + E= 45187.2 , + N_T= -4.92 , + SPEC_ID_NU= 'C4H2','H' , 'i-C4H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R348', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.70000e+13 , + E= 7196.48 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H2','O' , 'C3H2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R349', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+12 , + E= -1715.44 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H2','OH' , 'H','H2C4O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R350', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 12552.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2C4O' , 'C2H2','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R351', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+07 , + E= 8368.0 , + N_T= 2.0 , + SPEC_ID_NU= 'H2C4O','OH' , 'CH2CO','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R352', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.10000e+43 , + E= 221752.0 , + N_T= -9.49 , + SPEC_ID_NU= 'n-C4H3' , 'i-C4H3' , + NU= -1.0 , 1.0 / +&REAC ID='R353', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+20 , + E= 45187.2 , + N_T= -1.67 , + SPEC_ID_NU= 'H','n-C4H3' , 'H','i-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R354', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.30000e+25 , + E= 41898.576 , + N_T= -3.34 , + SPEC_ID_NU= 'H','n-C4H3' , 'C2H2' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R355', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+23 , + E= 45103.52 , + N_T= -2.55 , + SPEC_ID_NU= 'H','i-C4H3' , 'C2H2' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R356', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+47 , + E= 54684.88 , + N_T= -10.26 , + SPEC_ID_NU= 'H','n-C4H3' , 'C4H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R357', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.40000e+43 , + E= 50710.08 , + N_T= -9.01 , + SPEC_ID_NU= 'H','i-C4H3' , 'C4H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R358', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','n-C4H3' , 'C4H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R359', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','i-C4H3' , 'C4H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R360', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','n-C4H3' , 'C4H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R361', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','i-C4H3' , 'C4H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R362', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.86000e+16 , + E= 0.0 , + N_T= -1.8 , + SPEC_ID_NU= 'O2','i-C4H3' , 'CH2CO','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R363', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+51 , + E= 69036.0 , + N_T= -11.92 , + SPEC_ID_NU= 'C4H4','H' , 'n-C4H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R364', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.90000e+51 , + E= 74056.8 , + N_T= -11.92 , + SPEC_ID_NU= 'C4H4','H' , 'i-C4H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R365', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.65000e+05 , + E= 51212.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C4H4','H' , 'H2','n-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R366', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.33000e+05 , + E= 38660.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C4H4','H' , 'H2','i-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R367', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+07 , + E= 14351.12 , + N_T= 2.0 , + SPEC_ID_NU= 'C4H4','OH' , 'H2O','n-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R368', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.55000e+07 , + E= 1799.12 , + N_T= 2.0 , + SPEC_ID_NU= 'C4H4','OH' , 'H2O','i-C4H3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R369', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+67 , + E= 247274.4 , + N_T= -16.89 , + SPEC_ID_NU= 'n-C4H5' , 'i-C4H5' , + NU= -1.0 , 1.0 / +&REAC ID='R370', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+26 , + E= 72897.832 , + N_T= -3.35 , + SPEC_ID_NU= 'H','n-C4H5' , 'H','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R371', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.70000e+36 , + E= 470084.952 , + N_T= -6.27 , + SPEC_ID_NU= 'C4H6' , 'H','i-C4H5' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R372', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.30000e+44 , + E= 517175.872 , + N_T= -8.62 , + SPEC_ID_NU= 'C4H6' , 'H','n-C4H5' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R373', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','n-C4H5' , 'C4H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R374', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','i-C4H5' , 'C4H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R375', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','n-C4H5' , 'C4H4','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R376', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'OH','i-C4H5' , 'C4H4','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R377', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.16000e+10 , + E= 10460.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O2','n-C4H5' , 'C2H4','CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R378', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.86000e+16 , + E= 0.0 , + N_T= -1.8 , + SPEC_ID_NU= 'O2','i-C4H5' , 'CH2CHO','CH2CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R379', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','n-C4H5' , 'C4H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R380', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','i-C4H5' , 'C4H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R381', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33000e+06 , + E= 51212.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C4H6','H' , 'H2','n-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R382', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.65000e+05 , + E= 38660.16 , + N_T= 2.53 , + SPEC_ID_NU= 'C4H6','H' , 'H2','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R383', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+12 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H6','H' , 'CH3','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R384', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+08 , + E= -3598.24 , + N_T= 1.45 , + SPEC_ID_NU= 'C4H6','O' , 'HCO','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R385', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.20000e+06 , + E= 14351.12 , + N_T= 2.0 , + SPEC_ID_NU= 'C4H6','OH' , 'H2O','n-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R386', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+06 , + E= 1799.12 , + N_T= 2.0 , + SPEC_ID_NU= 'C4H6','OH' , 'H2O','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R387', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 16736.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H612','H' , 'C4H6','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R388', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+05 , + E= 10418.16 , + N_T= 2.5 , + SPEC_ID_NU= 'C4H612','H' , 'H2','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R389', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H612','H' , 'CH3','aC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R390', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 8368.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H612','H' , 'CH3','pC3H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R391', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+08 , + E= 1368.168 , + N_T= 1.65 , + SPEC_ID_NU= 'C4H612','O' , 'C2H4','CH2CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R392', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+11 , + E= 24601.92 , + N_T= 0.7 , + SPEC_ID_NU= 'C4H612','O' , 'OH','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R393', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+06 , + E= -1246.832 , + N_T= 2.0 , + SPEC_ID_NU= 'C4H612','OH' , 'H2O','i-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R394', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 271960.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H612' , 'C4H6' , + NU= -1.0 , 1.0 / +&REAC ID='R395', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','C4H2' , 'C6H2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R396', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.50000e+37 , + E= 29706.4 , + N_T= -7.68 , + SPEC_ID_NU= 'C2H','C4H2' , 'C6H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R397', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3' , 'A1-','H' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R398', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.78000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H3' , 'A1' , + NU= -2.0 , 1.0 / +&REAC ID='R399', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+14 , + E= 44350.4 , + N_T= -0.56 , + SPEC_ID_NU= 'C2H2','n-C4H3' , 'H','l-C6H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R400', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+70 , + E= 130959.2 , + N_T= -17.77 , + SPEC_ID_NU= 'C2H2','n-C4H3' , 'A1-' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R401', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.90000e+46 , + E= 125938.4 , + N_T= -10.01 , + SPEC_ID_NU= 'C2H2','n-C4H3' , 'H','c-C6H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R402', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','C4H4' , 'H','l-C6H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R403', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+16 , + E= 22593.6 , + N_T= -1.33 , + SPEC_ID_NU= 'C2H2','n-C4H5' , 'A1','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R404', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+30 , + E= 45187.2 , + N_T= -4.92 , + SPEC_ID_NU= 'C6H2','H' , 'C6H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R405', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+23 , + E= 45103.52 , + N_T= -2.55 , + SPEC_ID_NU= 'C6H3','H' , 'C2H2','C4H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R406', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.40000e+43 , + E= 50710.08 , + N_T= -9.01 , + SPEC_ID_NU= 'C6H3','H' , 'l-C6H4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R407', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H3','H' , 'C6H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R408', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H3','OH' , 'C6H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R409', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H3','O2' , 'C3H2','CO','HCCO' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R410', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+78 , + E= 131377.6 , + N_T= -19.72 , + SPEC_ID_NU= 'H','l-C6H4' , 'A1-' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R411', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+54 , + E= 144348.0 , + N_T= -11.7 , + SPEC_ID_NU= 'H','l-C6H4' , 'H','c-C6H4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R412', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.33000e+06 , + E= 38660.16 , + N_T= 2.53 , + SPEC_ID_NU= 'H','l-C6H4' , 'C6H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R413', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+06 , + E= 1799.12 , + N_T= 2.0 , + SPEC_ID_NU= 'OH','l-C6H4' , 'C6H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R414', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+60 , + E= 123428.0 , + N_T= -13.66 , + SPEC_ID_NU= 'H','c-C6H4' , 'A1-' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R415', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+14 , + E= 66944.0 , + N_T= 0.0 , + SPEC_ID_NU= 'A1','H' , 'A1-','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R416', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+08 , + E= 6066.8 , + N_T= 1.42 , + SPEC_ID_NU= 'A1','OH' , 'A1-','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R417', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 6.60000e+75 , + E_LOW_PR= 29288.0 , + N_T_LOW_PR= -16.3 , + A_TROE= 1.0 , + T1_TROE= 584.9 , + T3_TROE= 0.1 , + SPEC_ID_NU= 'A1-','H' , 'A1' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R418', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+13 , + E= 18953.52 , + N_T= 0.0 , + SPEC_ID_NU= 'A1','O' , 'C6H5O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R419', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.30000e+13 , + E= 44350.4 , + N_T= 0.0 , + SPEC_ID_NU= 'A1','OH' , 'C6H5OH','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R420', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+13 , + E= 25606.08 , + N_T= 0.0 , + SPEC_ID_NU= 'A1-','O2' , 'C6H5O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R421', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.41000e+11 , + E= 183677.6 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5O' , 'C5H5','CO' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R422', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5O','H' , 'C5H6','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R423', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5O','O' , 'C2H2','CO','HCO' , + NU= -1.0,-1.0 , 2.0,1.0,1.0 / +&REAC ID='R424', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+14 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.00000e+94 , + E_LOW_PR= 58073.92 , + N_T_LOW_PR= -21.84 , + A_TROE= 0.043 , + T1_TROE= 60000.0 , + T3_TROE= 304.2 , + SPEC_ID_NU= 'C6H5O','H' , 'C6H5OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R425', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.15000e+14 , + E= 51881.6 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5OH','H' , 'C6H5O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R426', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+13 , + E= 30760.768 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5OH','O' , 'C6H5O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R427', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C6H5OH','OH' , 'C6H5O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R428', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + THIRD_EFF_ID= 'C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 4.40000e+80 , + E_LOW_PR= 54366.896 , + N_T_LOW_PR= -18.28 , + A_TROE= 0.068 , + T1_TROE= 4135.8 , + T3_TROE= 400.7 , + SPEC_ID_NU= 'C5H5','H' , 'C5H6' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R429', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5','O' , 'CO','n-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R430', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5','OH' , 'C5H4OH','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R431', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5','HO2' , 'C5H5O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R432', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+08 , + E= 12552.0 , + N_T= 1.77 , + SPEC_ID_NU= 'C5H6','H' , 'C5H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R433', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 12886.72 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H6','O' , 'C5H5','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R434', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.43000e+09 , + E= -1870.248 , + N_T= 1.18 , + SPEC_ID_NU= 'C5H6','OH' , 'C5H5','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R435', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+11 , + E= 183677.6 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5O' , 'CO','n-C4H5' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R436', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5O','H' , 'C2H2','CH2O' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R437', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H5O','O' , 'CO2','n-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R438', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.10000e+13 , + E= 200832.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H4OH' , 'C5H4O','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R439', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H4OH','H' , 'C2H2','CH2O' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R440', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H4OH','O' , 'CO2','n-C4H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R441', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+15 , + E= 326352.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H4O' , 'C2H2','CO' , + NU= -1.0 , 2.0,1.0 / +&REAC ID='R442', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H4O','O' , 'C2H2','CO2' , + NU= -1.0,-1.0 , 2.0,1.0 / +&REAC ID='R443', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= -1097.4632 , + N_T= -0.32 , + A_LOW_PR= 3.51000e+60 , + E_LOW_PR= 25104.0 , + N_T_LOW_PR= -12.97 , + A_TROE= 0.896 , + T1_TROE= 1606.0 , + T3_TROE= 60000.0 , + SPEC_ID_NU= 'CH3','aC3H5' , 'C4H81' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R444', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+22 , + E= 46777.12 , + N_T= -2.39 , + SPEC_ID_NU= 'C4H81','H' , 'C2H4','C2H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R445', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+22 , + E= 46777.12 , + N_T= -2.39 , + SPEC_ID_NU= 'C4H81','H' , 'C3H6','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R446', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.50000e+05 , + E= 28267.104 , + N_T= 2.54 , + SPEC_ID_NU= 'C4H81','H' , 'C4H7','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R447', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+08 , + E= -1681.968 , + N_T= 1.45 , + SPEC_ID_NU= 'C4H81','O' , 'HCO','nC3H7' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R448', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 24099.84 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H81','O' , 'C4H7','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R449', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+13 , + E= 18702.48 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H81','O' , 'C4H7','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R450', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.00000e+02 , + E= 2204.968 , + N_T= 2.66 , + SPEC_ID_NU= 'C4H81','OH' , 'C4H7','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R451', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 213091.12 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H81','O2' , 'C4H7','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R452', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+11 , + E= 62341.6 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H81','HO2' , 'C4H7','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R453', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.50000e-01 , + E= 29928.152 , + N_T= 3.65 , + SPEC_ID_NU= 'C4H81','CH3' , 'C4H7','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R454', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.28000e+52 , + E= 214346.32 , + N_T= -12.01 , + SPEC_ID_NU= 'C4H7' , 'C4H6','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R455', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+13 , + THIRD_EFF_ID= 'AR','C2H6','CH4','CO','CO2','H2','H2O' , + THIRD_EFF= 0.7,3.0,2.0,1.5,2.0,2.0,6.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 3.01000e+48 , + E_LOW_PR= 24407.7824 , + N_T_LOW_PR= -9.32 , + A_TROE= 0.498 , + T1_TROE= 1314.0 , + T3_TROE= 1314.0 , + SPEC_ID_NU= 'C4H7','H' , 'C4H81' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R456', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+21 , + E= 46024.0 , + N_T= -2.0 , + SPEC_ID_NU= 'C4H7','H' , 'CH3','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R457', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H7','H' , 'C4H6','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R458', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H7','O2' , 'C4H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R459', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H7','HO2' , 'CH2O','OH','aC3H5' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R460', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H7','HCO' , 'C4H81','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R461', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H7','CH3' , 'C4H6','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R462', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.93000e+38 , + E= 59496.48 , + N_T= -8.47 , + SPEC_ID_NU= 'C2H3','C2H4' , 'C4H7' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R463', + REACTYPE='FALLOFF-TROE', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + THIRD_EFF_ID= 'AR','C2H4','C2H6','C3H6','C3H8','CH4','CO','CO2','H2','H2O','pC3H4' , + THIRD_EFF= 0.7,3.0,3.0,4.0,4.0,2.0,1.5,2.0,2.0,6.0,4.0 , + E= 0.0 , + N_T= 0.0 , + A_LOW_PR= 1.55000e+56 , + E_LOW_PR= 37591.148 , + N_T_LOW_PR= -11.79 , + A_TROE= 0.198 , + T1_TROE= 60000.0 , + T3_TROE= 2277.9 , + SPEC_ID_NU= 'C2H3','C2H5' , 'C4H81' , + NU= -1.0,-1.0 , 1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_Z66.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_Z66.fds new file mode 100644 index 00000000000..bd0d366642e --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_Z66.fds @@ -0,0 +1,815 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.708 , + FORMULA='N2.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298677,0.00140824,-3.963222e-06,5.641515e-09,-2.444855e-12,-1020.9,3.950372, + POLYNOMIAL_COEFF(1:7,2)= 2.92664,0.001487977,-5.684761e-07,1.009704e-10,-6.753351e-15,-922.7977,5.980528, + ENTHALPY_OF_FORMATION= 0.00142 , +/ +&SPEC ID='C3H8', + PR_GAS= 0.745 , + FORMULA='C3.0H8.0', + SIGMALJ= 4.81 , + EPSILONKLJ= 303.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.92851093,0.026460566,6.0332446e-06,-2.1914953e-08,9.4961544e-12,-14057.907,19.225538, + POLYNOMIAL_COEFF(1:7,2)= 7.5244152,0.018898282,-6.2921041e-06,9.2161457e-10,-4.8684478e-14,-16564.394,-17.838375, + ENTHALPY_OF_FORMATION= -104.68375 , +/ +&SPEC ID='C2H6', + PR_GAS= 0.742 , + FORMULA='C2.0H6.0', + SIGMALJ= 4.3 , + EPSILONKLJ= 252.30000000000004 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 4.29142492,-0.0055015427,5.99438288e-05,-7.08466285e-08,2.68685771e-11,-11522.2055,2.66682316, + POLYNOMIAL_COEFF(1:7,2)= 1.0718815,0.0216852677,-1.00256067e-05,2.21412001e-09,-1.9000289e-13,-11426.3932,15.1156107, + ENTHALPY_OF_FORMATION= -83.85116 , +/ +&SPEC ID='C2H5', + PR_GAS= 0.743 , + FORMULA='C2.0H5.0', + SIGMALJ= 4.35 , + EPSILONKLJ= 247.5 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30646568,-0.00418658892,4.97142807e-05,-5.99126606e-08,2.30509004e-11,12841.6265,4.70720924, + POLYNOMIAL_COEFF(1:7,2)= 1.95465642,0.0173972722,-7.98206668e-06,1.75217689e-09,-1.49641576e-13,12857.52,13.4624343, + ENTHALPY_OF_FORMATION= 118.65752 , +/ +&SPEC ID='C2H4', + PR_GAS= 0.743 , + FORMULA='C2.0H4.0', + SIGMALJ= 3.496 , + EPSILONKLJ= 238.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.95920148,-0.00757052247,5.70990292e-05,-6.91588753e-08,2.69884373e-11,5089.77593,4.09733096, + POLYNOMIAL_COEFF(1:7,2)= 2.03611116,0.0146454151,-6.71077915e-06,1.47222923e-09,-1.25706061e-13,4939.88614,10.3053693, + ENTHALPY_OF_FORMATION= 52.4996 , +/ +&SPEC ID='C2H3', + PR_GAS= 0.748 , + FORMULA='C2.0H3.0', + SIGMALJ= 3.721 , + EPSILONKLJ= 265.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.21246645,0.00151479162,2.59209412e-05,-3.57657847e-08,1.47150873e-11,34859.8468,8.51054025, + POLYNOMIAL_COEFF(1:7,2)= 3.016724,0.0103302292,-4.68082349e-06,1.01763288e-09,-8.62607041e-14,34612.8739,7.78732378, + ENTHALPY_OF_FORMATION= 299.73865 , +/ +&SPEC ID='C2H2', + PR_GAS= 0.731 , + FORMULA='C2.0H2.0', + SIGMALJ= 3.721 , + EPSILONKLJ= 265.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.808681094,0.0233615629,-3.55171815e-05,2.80152437e-08,-8.50072974e-12,26428.9807,13.9397051, + POLYNOMIAL_COEFF(1:7,2)= 4.14756964,0.00596166664,-2.37294852e-06,4.67412171e-10,-3.61235213e-14,25935.9992,-1.23028121, + ENTHALPY_OF_FORMATION= 228.19883 , +/ +&SPEC ID='C2H', + PR_GAS= 0.727 , + FORMULA='C2.0H1.0', + SIGMALJ= 3.721 , + EPSILONKLJ= 265.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.88965733,0.0134099611,-2.84769501e-05,2.94791045e-08,-1.09331511e-11,66839.3932,6.22296438, + POLYNOMIAL_COEFF(1:7,2)= 3.16780652,0.00475221902,-1.83787077e-06,3.04190252e-10,-1.7723277e-14,67121.065,6.63589475, + ENTHALPY_OF_FORMATION= 566.20283 , +/ +&SPEC ID='CH2', + PR_GAS= 0.763 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.76267867,0.000968872143,2.79489841e-06,-3.85091153e-09,1.68741719e-12,46004.0401,1.56253185, + POLYNOMIAL_COEFF(1:7,2)= 2.87410113,0.00365639292,-1.40894597e-06,2.60179549e-10,-1.87727567e-14,46263.604,6.17119324, + ENTHALPY_OF_FORMATION= 392.33353 , +/ +&SPEC ID='CH', + PR_GAS= 0.763 , + FORMULA='C1.0H1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,3500.0, + POLYNOMIAL_COEFF(1:7,1)= 3.48981665,0.000323835541,-1.68899065e-06,3.16217327e-09,-1.40609067e-12,70797.2934,2.08401108, + POLYNOMIAL_COEFF(1:7,2)= 2.87846473,0.000970913681,1.44445655e-07,-1.30687849e-10,1.76079383e-14,71012.4364,5.48497999, + ENTHALPY_OF_FORMATION= 597.33526 , +/ +&SPEC ID='CH4', + PR_GAS= 0.704 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.746 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.7787415,0.01747668,-2.783409e-05,3.049708e-08,-1.223931e-11,-9825.229,13.72219, + POLYNOMIAL_COEFF(1:7,2)= 1.683479,0.01023724,-3.875129e-06,6.785585e-10,-4.503423e-14,-10080.79,9.623395, + ENTHALPY_OF_FORMATION= -74.89427 , +/ +&SPEC ID='CH3', + PR_GAS= 0.76 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.430443,0.0111241,-1.68022e-05,1.621829e-08,-5.864953e-12,16423.78,6.789794, + POLYNOMIAL_COEFF(1:7,2)= 2.844052,0.006137974,-2.230345e-06,3.785161e-10,-2.452159e-14,16437.81,5.452697, + ENTHALPY_OF_FORMATION= 145.7001 , +/ +&SPEC ID='CH3O', + PR_GAS= 0.732 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.106204,0.007216595,5.338472e-06,-7.377636e-09,2.075611e-12,978.6011,13.15218, + POLYNOMIAL_COEFF(1:7,2)= 3.7708,0.007871497,-2.656384e-06,3.944431e-10,-2.112616e-14,127.8325,2.929575, + ENTHALPY_OF_FORMATION= 16.3036 , +/ +&SPEC ID='CH2O', + PR_GAS= 0.724 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.652731,0.01263144,-1.888168e-05,2.050031e-08,-8.413237e-12,-14865.4,13.78482, + POLYNOMIAL_COEFF(1:7,2)= 2.995606,0.006681321,-2.628955e-06,4.737153e-10,-3.212517e-14,-15320.37,6.912572, + ENTHALPY_OF_FORMATION= -115.9162 , +/ +&SPEC ID='HCO', + PR_GAS= 0.758 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.89833,0.006199147,-9.623084e-06,1.089825e-08,-4.574885e-12,4159.922,8.983614, + POLYNOMIAL_COEFF(1:7,2)= 3.557271,0.003345573,-1.335006e-06,2.470573e-10,-1.713851e-14,3916.324,5.552299, + ENTHALPY_OF_FORMATION= 43.51748 , +/ +&SPEC ID='CO', + PR_GAS= 0.721 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.65 , + EPSILONKLJ= 98.1 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.262452,0.001511941,-3.881755e-06,5.581944e-09,-2.474951e-12,-14310.54,4.848897, + POLYNOMIAL_COEFF(1:7,2)= 3.025078,0.001442689,-5.630828e-07,1.018581e-10,-6.910952e-15,-14268.35,6.108218, + ENTHALPY_OF_FORMATION= -110.5415 , +/ +&SPEC ID='CO2', + PR_GAS= 0.727 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.763 , + EPSILONKLJ= 244.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.275725,0.009922072,-1.040911e-05,6.866687e-09,-2.11728e-12,-48373.14,10.18849, + POLYNOMIAL_COEFF(1:7,2)= 4.453623,0.003140169,-1.278411e-06,2.393997e-10,-1.669033e-14,-48966.96,-0.9553959, + ENTHALPY_OF_FORMATION= -393.54915 , +/ +&SPEC ID='O2', + PR_GAS= 0.711 , + FORMULA='O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.212936,0.001127486,-5.75615e-07,1.313877e-09,-8.768554e-13,-1005.249,6.034738, + POLYNOMIAL_COEFF(1:7,2)= 3.697578,0.0006135197,-1.258842e-07,1.775281e-11,-1.136435e-15,-1233.93,3.189166, + ENTHALPY_OF_FORMATION= -0.00086 , +/ +&SPEC ID='H2O', + PR_GAS= 0.734 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.605 , + EPSILONKLJ= 572.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.386842,0.003474982,-6.354696e-06,6.968581e-09,-2.506588e-12,-30208.11,2.590233, + POLYNOMIAL_COEFF(1:7,2)= 2.672146,0.003056293,-8.73026e-07,1.200996e-10,-6.391618e-15,-29899.21,6.862817, + ENTHALPY_OF_FORMATION= -241.84661 , +/ +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.05 , + EPSILONKLJ= 145.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,0.0,0.0,0.0,0.0,25471.63,-0.4601176, + POLYNOMIAL_COEFF(1:7,2)= 2.5,0.0,0.0,0.0,0.0,25471.63,-0.4601176, + ENTHALPY_OF_FORMATION= 217.98055 , +/ +&SPEC ID='O', + PR_GAS= 0.669 , + FORMULA='O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.946429,-0.001638166,2.421032e-06,-1.602843e-09,3.890696e-13,29147.64,2.963995, + POLYNOMIAL_COEFF(1:7,2)= 2.54206,-2.755062e-05,-3.102803e-09,4.551067e-12,-4.368052e-16,29230.8,4.920308, + ENTHALPY_OF_FORMATION= 249.19897 , +/ +&SPEC ID='OH', + PR_GAS= 0.761 , + FORMULA='H1.0O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.637266,0.000185091,-1.676165e-06,2.387203e-09,-8.431442e-13,3606.782,1.35886, + POLYNOMIAL_COEFF(1:7,2)= 2.88273,0.001013974,-2.276877e-07,2.174684e-11,-5.126305e-16,3886.888,5.595712, + ENTHALPY_OF_FORMATION= 38.98631 , +/ +&SPEC ID='H2', + PR_GAS= 0.692 , + FORMULA='H2.0', + SIGMALJ= 2.92 , + EPSILONKLJ= 38.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298124,0.0008249442,-8.143015e-07,-9.475434e-11,4.134872e-13,-1012.521,-3.294094, + POLYNOMIAL_COEFF(1:7,2)= 2.991423,0.0007000644,-5.633829e-08,-9.231578e-12,1.582752e-15,-835.034,-1.35511, + ENTHALPY_OF_FORMATION= 0.00244 , +/ +&SPEC ID='HO2', + PR_GAS= 0.755 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 4.30179801,-0.00474912051,2.11582891e-05,-2.42763894e-08,9.29225124e-12,294.80804,3.71666245, + POLYNOMIAL_COEFF(1:7,2)= 4.0172109,0.00223982013,-6.3365815e-07,1.1424637e-10,-1.07908535e-14,111.856713,3.78510215, + ENTHALPY_OF_FORMATION= 12.5519 , +/ +&SPEC ID='H2O2', + PR_GAS= 0.737 , + FORMULA='H2.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.388754,0.006569226,-1.485013e-07,-4.625806e-09,2.471515e-12,-17663.15,6.785363, + POLYNOMIAL_COEFF(1:7,2)= 4.573167,0.004336136,-1.474689e-06,2.348904e-10,-1.431654e-14,-18006.96,0.501137, + ENTHALPY_OF_FORMATION= -136.1088 , +/ +&REAC ID='R1', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.70000e+16 , + E= 229450.56 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H8' , 'C2H5','CH3' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R2', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.00000e+09 , + E= 12552.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H8','H' , 'CH3' , + NU= -1.0,-1.0 , 3.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.37000e+02 , + E= 21756.8 , + N_T= 3.5 , + SPEC_ID_NU= 'C2H6','H' , 'C2H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 20920.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3' , 'C2H6' , + NU= -2.0 , 1.0 / +&REAC ID='R5', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.23900e+19 , + E= 369489.04 , + N_T= -1.0 , + SPEC_ID_NU= 'C2H6' , 'CH3' , + NU= -1.0 , 2.0 / +&REAC ID='R6', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+15 , + E= 163176.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5' , 'C2H4','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R7', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 4.17000e+10 , + E= 46149.52 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','H' , 'C2H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R8', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.16000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','H' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R9', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.31000e+12 , + E= 4727.92 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','O' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R10', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.58000e+11 , + E= 130457.12 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'C2H4','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R11', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 4.79000e+12 , + E= 5146.32 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','OH' , 'C2H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R12', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.20000e+12 , + E= 58576.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H2O' , 'C2H4','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R13', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 54392.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH3' , 'C2H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R14', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.02000e+13 , + E= 52634.72 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','CH4' , 'C2H4','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R15', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.23000e+11 , + E= 43346.24 , + N_T= 1.0 , + SPEC_ID_NU= 'C2H2','H' , 'C2H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R16', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 10460.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'C2H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R17', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.10000e+09 , + E= 3221.68 , + N_T= 1.0 , + SPEC_ID_NU= 'C2H','H' , 'C2H2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + E= 79496.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','H' , 'C2H','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.03000e+12 , + E= 29288.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','OH' , 'C2H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R20', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.37000e+12 , + E= 68450.24 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','H2O' , 'C2H2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.24000e+15 , + E= 71128.0 , + N_T= 0.6 , + SPEC_ID_NU= 'C2H2','O' , 'C2H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.95000e+14 , + E= 3807.44 , + N_T= 0.6 , + SPEC_ID_NU= 'C2H','OH' , 'C2H2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 29288.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H','O2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 8.51000e+12 , + E= 579065.6 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','HCO' , 'C2H','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R25', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.65000e+14 , + E= 70291.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H','O2' , 'O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R26', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.50000e+13 , + E= 2886.96 , + N_T= 0.0 , + SPEC_ID_NU= 'O','OH' , 'H','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R27', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.80000e+10 , + E= 36927.984 , + N_T= 1.0 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R28', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 8.00000e+09 , + E= 28283.84 , + N_T= 1.0 , + SPEC_ID_NU= 'H','OH' , 'H2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R29', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.17000e+09 , + E= 15171.184 , + N_T= 1.3 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R30', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.00000e+09 , + E= 76148.8 , + N_T= 1.3 , + SPEC_ID_NU= 'H','H2O' , 'H2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R31', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.00000e+08 , + E= 0.0 , + N_T= 1.3 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R32', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.00000e+09 , + E= 62760.0 , + N_T= 1.3 , + SPEC_ID_NU= 'H2O','O' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R33', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.10000e+18 , + THIRD_EFF_ID= 'CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= 0.0 , + N_T= -0.8 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R34', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.50000e+14 , + E= 4200.736 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R35', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 2928.8 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R36', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R37', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.51000e+07 , + E= -3171.472 , + N_T= 1.3 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R38', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.57000e+09 , + E= 76148.8 , + N_T= 1.3 , + SPEC_ID_NU= 'CO2','H' , 'CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R39', + REACTYPE='FALLOFF-LINDEMANN', + RADIATIVE_FRACTION=0, + A= 6.30000e+14 , + THIRD_EFF_ID= 'C3H8','CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 3.0,6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= 435136.0 , + N_T= 0.0 , + A_LOW_PR= 1.00000e+17 , + E_LOW_PR= 359824.0 , + N_T_LOW_PR= 0.0 , + SPEC_ID_NU= 'CH4' , 'CH3','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R40', + REACTYPE='FALLOFF-LINDEMANN', + RADIATIVE_FRACTION=0, + A= 5.20000e+12 , + THIRD_EFF_ID= 'C3H8','CH4','CO','CO2','H2','H2O','N2','O2' , + THIRD_EFF= 3.0,6.5,0.75,1.5,1.0,6.5,0.4,0.4 , + E= -5481.04 , + N_T= 0.0 , + A_LOW_PR= 8.25000e+14 , + E_LOW_PR= -80793.04 , + N_T_LOW_PR= 0.0 , + SPEC_ID_NU= 'CH3','H' , 'CH4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R41', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.20000e+04 , + E= 36610.0 , + N_T= 3.0 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R42', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 9.57000e+02 , + E= 36610.0 , + N_T= 3.0 , + SPEC_ID_NU= 'CH3','H2' , 'CH4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R43', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.60000e+06 , + E= 10292.64 , + N_T= 2.1 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R44', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.02000e+05 , + E= 72893.648 , + N_T= 2.1 , + SPEC_ID_NU= 'CH3','H2O' , 'CH4','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R45', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.80000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R46', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 16698.344 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R47', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 4393.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R48', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R49', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.60000e+14 , + E= 61504.8 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R50', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 107327.968 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R51', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R52', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.40000e+13 , + E= 120549.408 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O' , 'CH2O','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R53', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 8.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R54', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.30000e+17 , + E= 190372.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2' , 'OH' , + NU= -1.0 , 2.0 / +&REAC ID='R55', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 9.86000e+14 , + E= -21212.88 , + N_T= 0.0 , + SPEC_ID_NU= 'OH' , 'H2O2' , + NU= -2.0 , 1.0 / +&REAC ID='R56', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 7531.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R57', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.86000e+13 , + E= 137193.36 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O','HO2' , 'H2O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R58', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.20000e+22 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R59', + REACTYPE='THREE-BODY-ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.80000e+18 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R60', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 7.60000e+06 , + E= 20920.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R61', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R62', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 1.13000e+07 , + E= 12552.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R63', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 5.70000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O' , 'CO','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R64', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','OH' , 'H','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R65', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 3.30000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','O2' , 'HCO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R66', + REACTYPE='ARRHENIUS', + RADIATIVE_FRACTION=0, + A= 2.50000e+14 , + E= 209.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH','CO2' , 'CO','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/nHeptane_Chalmers.fds b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/nHeptane_Chalmers.fds new file mode 100644 index 00000000000..2478a647b98 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/FDS/nHeptane_Chalmers.fds @@ -0,0 +1,1988 @@ +&SPEC ID='N2',BACKGROUND=T, + PR_GAS= 0.708 , + FORMULA='N2.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298677,0.00140824,-3.963222e-06,5.641515e-09,-2.444855e-12,-1020.9,3.950372, + POLYNOMIAL_COEFF(1:7,2)= 2.92664,0.001487977,-5.684761e-07,1.009704e-10,-6.753351e-15,-922.7977,5.980528, + ENTHALPY_OF_FORMATION= 0.00142 , +/ +&SPEC ID='C7H16', + PR_GAS= 0.742 , + FORMULA='C7.0H16.0', + SIGMALJ= 6.253 , + EPSILONKLJ= 459.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -7.0544458,0.12753972,-0.00016054329,1.3235095e-07,-4.6259016e-11,-25057.787,59.645967, + POLYNOMIAL_COEFF(1:7,2)= 16.434757,0.043117196,-1.6082458e-05,2.7400381e-09,-1.7561677e-13,-31303.292,-58.736808, + ENTHALPY_OF_FORMATION= -188.49835 , +/ +&SPEC ID='O2', + PR_GAS= 0.711 , + FORMULA='O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.212936,0.001127486,-5.75615e-07,1.313877e-09,-8.768554e-13,-1005.249,6.034738, + POLYNOMIAL_COEFF(1:7,2)= 3.697578,0.0006135197,-1.258842e-07,1.775281e-11,-1.136435e-15,-1233.93,3.189166, + ENTHALPY_OF_FORMATION= -0.00086 , +/ +&SPEC ID='CO2', + PR_GAS= 0.727 , + FORMULA='C1.0O2.0', + SIGMALJ= 3.763 , + EPSILONKLJ= 244.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.275725,0.009922072,-1.040911e-05,6.866687e-09,-2.11728e-12,-48373.14,10.18849, + POLYNOMIAL_COEFF(1:7,2)= 4.453623,0.003140169,-1.278411e-06,2.393997e-10,-1.669033e-14,-48966.96,-0.9553959, + ENTHALPY_OF_FORMATION= -393.54915 , +/ +&SPEC ID='H2O', + PR_GAS= 0.734 , + FORMULA='H2.0O1.0', + SIGMALJ= 2.605 , + EPSILONKLJ= 572.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.386842,0.003474982,-6.354696e-06,6.968581e-09,-2.506588e-12,-30208.11,2.590233, + POLYNOMIAL_COEFF(1:7,2)= 2.672146,0.003056293,-8.73026e-07,1.200996e-10,-6.391618e-15,-29899.21,6.862817, + ENTHALPY_OF_FORMATION= -241.84661 , +/ +&SPEC ID='CO', + PR_GAS= 0.721 , + FORMULA='C1.0O1.0', + SIGMALJ= 3.65 , + EPSILONKLJ= 98.1 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.262452,0.001511941,-3.881755e-06,5.581944e-09,-2.474951e-12,-14310.54,4.848897, + POLYNOMIAL_COEFF(1:7,2)= 3.025078,0.001442689,-5.630828e-07,1.018581e-10,-6.910952e-15,-14268.35,6.108218, + ENTHALPY_OF_FORMATION= -110.5415 , +/ +&SPEC ID='H2', + PR_GAS= 0.692 , + FORMULA='H2.0', + SIGMALJ= 2.92 , + EPSILONKLJ= 38.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.298124,0.0008249442,-8.143015e-07,-9.475434e-11,4.134872e-13,-1012.521,-3.294094, + POLYNOMIAL_COEFF(1:7,2)= 2.991423,0.0007000644,-5.633829e-08,-9.231578e-12,1.582752e-15,-835.034,-1.35511, + ENTHALPY_OF_FORMATION= 0.00244 , +/ +&SPEC ID='OH', + PR_GAS= 0.761 , + FORMULA='H1.0O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.637266,0.000185091,-1.676165e-06,2.387203e-09,-8.431442e-13,3606.782,1.35886, + POLYNOMIAL_COEFF(1:7,2)= 2.88273,0.001013974,-2.276877e-07,2.174684e-11,-5.126305e-16,3886.888,5.595712, + ENTHALPY_OF_FORMATION= 38.98631 , +/ +&SPEC ID='CH4', + PR_GAS= 0.704 , + FORMULA='C1.0H4.0', + SIGMALJ= 3.746 , + EPSILONKLJ= 141.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 0.7787415,0.01747668,-2.783409e-05,3.049708e-08,-1.223931e-11,-9825.229,13.72219, + POLYNOMIAL_COEFF(1:7,2)= 1.683479,0.01023724,-3.875129e-06,6.785585e-10,-4.503423e-14,-10080.79,9.623395, + ENTHALPY_OF_FORMATION= -74.89427 , +/ +&SPEC ID='C2H2', + PR_GAS= 0.732 , + FORMULA='C2.0H2.0', + SIGMALJ= 3.721 , + EPSILONKLJ= 265.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.013562,0.01519045,-1.616319e-05,9.078992e-09,-1.912746e-12,26124.44,8.805378, + POLYNOMIAL_COEFF(1:7,2)= 4.43677,0.005376039,-1.912817e-06,3.286379e-10,-2.15671e-14,25667.66,-2.800338, + ENTHALPY_OF_FORMATION= 226.77037 , +/ +&SPEC ID='C2H4', + PR_GAS= 0.739 , + FORMULA='C2.0H4.0', + SIGMALJ= 3.496 , + EPSILONKLJ= 238.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.861488,0.02796163,-3.388677e-05,2.785152e-08,-9.737879e-12,5573.046,24.21149, + POLYNOMIAL_COEFF(1:7,2)= 3.528419,0.01148518,-4.418385e-06,7.844601e-10,-5.266848e-14,4428.289,2.230389, + ENTHALPY_OF_FORMATION= 52.46457 , +/ +&SPEC ID='H2O2', + PR_GAS= 0.737 , + FORMULA='H2.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.388754,0.006569226,-1.485013e-07,-4.625806e-09,2.471515e-12,-17663.15,6.785363, + POLYNOMIAL_COEFF(1:7,2)= 4.573167,0.004336136,-1.474689e-06,2.348904e-10,-1.431654e-14,-18006.96,0.501137, + ENTHALPY_OF_FORMATION= -136.1088 , +/ +&SPEC ID='HO2', + PR_GAS= 0.752 , + FORMULA='H1.0O2.0', + SIGMALJ= 3.458 , + EPSILONKLJ= 107.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.979963,0.004996697,-3.790997e-06,2.354192e-09,-8.089024e-13,176.2274,9.222724, + POLYNOMIAL_COEFF(1:7,2)= 4.072191,0.002131296,-5.308145e-07,6.112269e-11,-2.841165e-15,-157.9727,3.476029, + ENTHALPY_OF_FORMATION= 10.45596 , +/ +&SPEC ID='H', + PR_GAS= 0.666 , + FORMULA='H1.0', + SIGMALJ= 2.05 , + EPSILONKLJ= 145.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,5000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.5,0.0,0.0,0.0,0.0,25471.63,-0.4601176, + POLYNOMIAL_COEFF(1:7,2)= 2.5,0.0,0.0,0.0,0.0,25471.63,-0.4601176, + ENTHALPY_OF_FORMATION= 217.98055 , +/ +&SPEC ID='O', + PR_GAS= 0.669 , + FORMULA='O1.0', + SIGMALJ= 2.75 , + EPSILONKLJ= 80.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.946429,-0.001638166,2.421032e-06,-1.602843e-09,3.890696e-13,29147.64,2.963995, + POLYNOMIAL_COEFF(1:7,2)= 2.54206,-2.755062e-05,-3.102803e-09,4.551067e-12,-4.368052e-16,29230.8,4.920308, + ENTHALPY_OF_FORMATION= 249.19897 , +/ +&SPEC ID='CH3', + PR_GAS= 0.76 , + FORMULA='C1.0H3.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.430443,0.0111241,-1.68022e-05,1.621829e-08,-5.864953e-12,16423.78,6.789794, + POLYNOMIAL_COEFF(1:7,2)= 2.844052,0.006137974,-2.230345e-06,3.785161e-10,-2.452159e-14,16437.81,5.452697, + ENTHALPY_OF_FORMATION= 145.7001 , +/ +&SPEC ID='CH3O', + PR_GAS= 0.732 , + FORMULA='C1.0H3.0O1.0', + SIGMALJ= 3.69 , + EPSILONKLJ= 417.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,3000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.106204,0.007216595,5.338472e-06,-7.377636e-09,2.075611e-12,978.6011,13.15218, + POLYNOMIAL_COEFF(1:7,2)= 3.7708,0.007871497,-2.656384e-06,3.944431e-10,-2.112616e-14,127.8325,2.929575, + ENTHALPY_OF_FORMATION= 16.3036 , +/ +&SPEC ID='CH2', + PR_GAS= 0.762 , + FORMULA='C1.0H2.0', + SIGMALJ= 3.8 , + EPSILONKLJ= 144.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 250.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.762237,0.001159819,2.489585e-07,8.800836e-10,-7.332435e-13,45367.91,1.712578, + POLYNOMIAL_COEFF(1:7,2)= 3.636408,0.001933057,-1.687016e-07,-1.009899e-10,1.808256e-14,45341.34,2.156561, + ENTHALPY_OF_FORMATION= 386.99513 , +/ +&SPEC ID='CH2O', + PR_GAS= 0.724 , + FORMULA='C1.0H2.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.652731,0.01263144,-1.888168e-05,2.050031e-08,-8.413237e-12,-14865.4,13.78482, + POLYNOMIAL_COEFF(1:7,2)= 2.995606,0.006681321,-2.628955e-06,4.737153e-10,-3.212517e-14,-15320.37,6.912572, + ENTHALPY_OF_FORMATION= -115.9162 , +/ +&SPEC ID='CH3O2', + PR_GAS= 0.743 , + FORMULA='C1.0H3.0O2.0', + SIGMALJ= 3.626 , + EPSILONKLJ= 481.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.4610404,0.015896773,-1.8067494e-05,1.6099614e-08,-5.9815163e-12,556.5281,9.7056424, + POLYNOMIAL_COEFF(1:7,2)= 4.844192,0.0095058532,-3.4906453e-06,5.8606957e-10,-3.7052155e-14,199.38015,2.9387307, + ENTHALPY_OF_FORMATION= 17.99543 , +/ +&SPEC ID='CH4O2', + PR_GAS= 0.744 , + FORMULA='C1.0H4.0O2.0', + SIGMALJ= 3.626 , + EPSILONKLJ= 481.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.7265498,0.0075185185,2.3597043e-05,-3.5269451e-08,1.4275761e-11,-18398.201,6.5244336, + POLYNOMIAL_COEFF(1:7,2)= 6.8690793,0.010084088,-3.6651595e-06,5.9630268e-10,-3.5889416e-14,-19840.223,-12.495199, + ENTHALPY_OF_FORMATION= -139.74496 , +/ +&SPEC ID='HCO', + PR_GAS= 0.758 , + FORMULA='C1.0H1.0O1.0', + SIGMALJ= 3.59 , + EPSILONKLJ= 498.00000000000006 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.89833,0.006199147,-9.623084e-06,1.089825e-08,-4.574885e-12,4159.922,8.983614, + POLYNOMIAL_COEFF(1:7,2)= 3.557271,0.003345573,-1.335006e-06,2.470573e-10,-1.713851e-14,3916.324,5.552299, + ENTHALPY_OF_FORMATION= 43.51748 , +/ +&SPEC ID='C7H15-1', + PR_GAS= 0.742 , + FORMULA='C7.0H15.0', + SIGMALJ= 6.253 , + EPSILONKLJ= 459.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -5.9601227,0.12061814,-0.00015198627,1.2518383e-07,-4.3713674e-11,-478.8412,57.563446, + POLYNOMIAL_COEFF(1:7,2)= 16.341273,0.040504853,-1.5115407e-05,2.5763724e-09,-1.6518949e-13,-6405.048,-54.829251, + ENTHALPY_OF_FORMATION= 16.53835 , +/ +&SPEC ID='C7H15-2', + PR_GAS= 0.741 , + FORMULA='C7.0H15.0', + SIGMALJ= 6.253 , + EPSILONKLJ= 459.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -6.1022104,0.11981984,-0.00015405861,1.3116536e-07,-4.6972056e-11,-1726.6379,59.169686, + POLYNOMIAL_COEFF(1:7,2)= 16.195484,0.040221378,-1.4945974e-05,2.5446864e-09,-1.6325122e-13,-7802.5741,-53.643836, + ENTHALPY_OF_FORMATION= 5.44961 , +/ +&SPEC ID='C7H15O2', + PR_GAS= 0.747 , + FORMULA='C7.0H15.0O2.0', + SIGMALJ= 6.317 , + EPSILONKLJ= 561.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -3.2918462,0.12468355,-0.00015706608,1.2988994e-07,-4.5403987e-11,-19334.978,49.081375, + POLYNOMIAL_COEFF(1:7,2)= 18.816026,0.043848158,-1.649669e-05,2.8258307e-09,-1.817566e-13,-25160.04,-62.034558, + ENTHALPY_OF_FORMATION= -132.42602 , +/ +&SPEC ID='C7H14O2H', + PR_GAS= 0.742 , + FORMULA='C7.0H15.0O2.0', + SIGMALJ= 6.317 , + EPSILONKLJ= 561.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -10.783715,0.17927439,-0.0002928646,2.7252684e-07,-9.8689932e-11,-12397.066,83.051853, + POLYNOMIAL_COEFF(1:7,2)= 23.604336,0.037339738,-1.3612886e-05,2.2751613e-09,-1.4336812e-13,-21048.089,-86.736342, + ENTHALPY_OF_FORMATION= -80.97988 , +/ +&SPEC ID='C7H14O2HO2', + PR_GAS= 0.744 , + FORMULA='C7.0H15.0O4.0', + SIGMALJ= 7.229 , + EPSILONKLJ= 600.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -11.361659,0.20453322,-0.00033902355,3.1483133e-07,-1.1354338e-10,-31772.524,86.350384, + POLYNOMIAL_COEFF(1:7,2)= 28.473357,0.039288553,-1.4654273e-05,2.4866952e-09,-1.5838018e-13,-41699.144,-109.99151, + ENTHALPY_OF_FORMATION= -236.92887 , +/ +&SPEC ID='C7KET12', + PR_GAS= 0.745 , + FORMULA='C7.0H14.0O3.0', + SIGMALJ= 6.506 , + EPSILONKLJ= 581.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -12.27188,0.1940483,-0.00031242859,2.8031483e-07,-9.8677516e-11,-45606.687,87.210734, + POLYNOMIAL_COEFF(1:7,2)= 26.382377,0.035723767,-1.320576e-05,2.2257621e-09,-1.409922e-13,-55024.655,-103.02807, + ENTHALPY_OF_FORMATION= -356.6389 , +/ +&SPEC ID='C6H12', + PR_GAS= 0.745 , + FORMULA='C6.0H12.0', + SIGMALJ= 5.328 , + EPSILONKLJ= 485.857 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -11.377954,0.14227715,-0.00022990328,2.1091061e-07,-7.5434596e-11,-6406.6516,77.332987, + POLYNOMIAL_COEFF(1:7,2)= 15.213025,0.03067991,-1.1163843e-05,1.8595311e-09,-1.1669696e-13,-12912.968,-53.269251, + ENTHALPY_OF_FORMATION= -42.61418 , +/ +&SPEC ID='C5H11CHO', + PR_GAS= 0.741 , + FORMULA='C6.0H12.0O1.0', + SIGMALJ= 6.009 , + EPSILONKLJ= 498.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -9.4654431,0.14486955,-0.00023937517,2.2348944e-07,-8.0714409e-11,-31859.136,70.274384, + POLYNOMIAL_COEFF(1:7,2)= 17.056251,0.031448165,-1.1504415e-05,1.9253079e-09,-1.2134162e-13,-38354.637,-59.738538, + ENTHALPY_OF_FORMATION= -249.04891 , +/ +&SPEC ID='C5H11CO', + PR_GAS= 0.741 , + FORMULA='C6.0H11.0O1.0', + SIGMALJ= 6.009 , + EPSILONKLJ= 498.6 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -7.9979694,0.13505272,-0.00022356638,2.0889279e-07,-7.5485227e-11,-13394.778,64.827769, + POLYNOMIAL_COEFF(1:7,2)= 16.831476,0.029028146,-1.063272e-05,1.781427e-09,-1.1238685e-13,-19486.547,-56.936301, + ENTHALPY_OF_FORMATION= -94.57553 , +/ +&SPEC ID='C5H11', + PR_GAS= 0.748 , + FORMULA='C5.0H11.0', + SIGMALJ= 5.041 , + EPSILONKLJ= 440.735 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -0.26243123,0.058569897,-4.0074923e-05,2.0523362e-08,-6.6723901e-12,-2212.2139,30.345425, + POLYNOMIAL_COEFF(1:7,2)= 10.652565,0.03139024,-1.1930198e-05,2.1128988e-09,-1.419911e-13,-5622.4204,-27.441179, + ENTHALPY_OF_FORMATION= -0.03266 , +/ +&SPEC ID='C4H9', + PR_GAS= 0.747 , + FORMULA='C4.0H9.0', + SIGMALJ= 5.24 , + EPSILONKLJ= 352.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.5488524,0.017874764,5.0078283e-05,-7.9447507e-08,3.3580235e-11,4740.1159,11.184938, + POLYNOMIAL_COEFF(1:7,2)= 9.4304061,0.023427135,-8.5359918e-06,1.3974835e-09,-8.4405746e-14,2142.1486,-24.220799, + ENTHALPY_OF_FORMATION= 57.31973 , +/ +&SPEC ID='C3H7', + PR_GAS= 0.747 , + FORMULA='C3.0H7.0', + SIGMALJ= 4.81 , + EPSILONKLJ= 303.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.0515518,0.02599198,2.380054e-06,-1.9609569e-08,9.373247e-12,10631.863,21.122559, + POLYNOMIAL_COEFF(1:7,2)= 7.7026987,0.016044203,-5.283322e-06,7.629859e-10,-3.9392284e-14,8298.4336,-15.48018, + ENTHALPY_OF_FORMATION= 100.49956 , +/ +&SPEC ID='C3H6', + PR_GAS= 0.742 , + FORMULA='C3.0H6.0', + SIGMALJ= 4.14 , + EPSILONKLJ= 307.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= -1.7698528,0.044657636,-5.5872022e-05,4.7264463e-08,-1.6863124e-11,1291.7206,30.980772, + POLYNOMIAL_COEFF(1:7,2)= 5.8127125,0.016884791,-6.27912e-06,1.0669344e-09,-6.821733e-14,-744.98846,-7.2208897, + ENTHALPY_OF_FORMATION= 19.46175 , +/ +&SPEC ID='C3H5', + PR_GAS= 0.746 , + FORMULA='C3.0H5.0', + SIGMALJ= 4.22 , + EPSILONKLJ= 316.0 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.7879469,0.0094841433,2.4234337e-05,-3.6560401e-08,1.4859236e-11,18626.122,7.828225, + POLYNOMIAL_COEFF(1:7,2)= 6.5476113,0.013315225,-4.783331e-06,7.7194981e-10,-4.6193081e-14,17271.471,-9.2748684, + ENTHALPY_OF_FORMATION= 168.99922 , +/ +&SPEC ID='C3H4', + PR_GAS= 0.741 , + FORMULA='C3.0H4.0', + SIGMALJ= 4.29 , + EPSILONKLJ= 324.8 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 200.0,1000.0,6000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.6130749,0.012122337,1.854054e-05,-3.4525847e-08,1.5335339e-11,21541.564,10.250332, + POLYNOMIAL_COEFF(1:7,2)= 6.3169487,0.011133626,-3.9628902e-06,6.3563377e-10,-3.7874989e-14,20117.462,-10.971886, + ENTHALPY_OF_FORMATION= 190.91912 , +/ +&SPEC ID='C2H3', + PR_GAS= 0.741 , + FORMULA='C2.0H3.0', + SIGMALJ= 3.721 , + EPSILONKLJ= 265.3 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.459276,0.007371476,2.109873e-06,-1.321642e-09,-1.184784e-12,33352.25,11.5562, + POLYNOMIAL_COEFF(1:7,2)= 5.933468,0.004017746,-3.96674e-07,-1.441267e-10,2.378644e-14,31854.35,-8.530313, + ENTHALPY_OF_FORMATION= 286.25544 , +/ +&SPEC ID='C2H5', + PR_GAS= 0.734 , + FORMULA='C2.0H5.0', + SIGMALJ= 4.35 , + EPSILONKLJ= 247.5 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.690702,0.008719133,4.419839e-06,9.338703e-10,-3.927773e-12,12870.4,12.1382, + POLYNOMIAL_COEFF(1:7,2)= 7.19048,0.006484077,-6.428065e-07,-2.347879e-10,3.880877e-14,10674.55,-14.78089, + ENTHALPY_OF_FORMATION= 117.22733 , +/ +&SPEC ID='C2H6', + PR_GAS= 0.741 , + FORMULA='C2.0H6.0', + SIGMALJ= 4.35 , + EPSILONKLJ= 247.5 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,4000.0, + POLYNOMIAL_COEFF(1:7,1)= 1.462539,0.01549467,5.780507e-06,-1.257832e-08,4.586267e-12,-11239.18,14.43229, + POLYNOMIAL_COEFF(1:7,2)= 4.825938,0.01384043,-4.557259e-06,6.724967e-10,-3.598161e-14,-12717.79,-5.239507, + ENTHALPY_OF_FORMATION= -83.86046 , +/ +&SPEC ID='NO', + PR_GAS= 0.708 , + FORMULA='N1.0O1.0', + SIGMALJ= 3.621 , + EPSILONKLJ= 97.53 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 3.376542,0.001253063,-3.302751e-06,5.21781e-09,-2.446263e-12,9817.961,5.82959, + POLYNOMIAL_COEFF(1:7,2)= 3.245435,0.001269138,-5.01589e-07,9.169283e-11,-6.275419e-15,9800.84,6.417294, + ENTHALPY_OF_FORMATION= 90.29805 , +/ +&SPEC ID='N', + PR_GAS= 0.665 , + FORMULA='N1.0', + SIGMALJ= 3.298 , + EPSILONKLJ= 71.4 , + POLYNOMIAL='NASA7', + POLYNOMIAL_TEMP= 300.0,1000.0,5000.0, + POLYNOMIAL_COEFF(1:7,1)= 2.503071,-2.180018e-05,5.420529e-08,-5.64756e-11,2.099904e-14,56098.9,4.167566, + POLYNOMIAL_COEFF(1:7,2)= 2.450268,0.0001066146,-7.465337e-08,1.879652e-11,-1.025984e-15,56116.04,4.448758, + ENTHALPY_OF_FORMATION= 472.63282 , +/ +&REAC ID='R1', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.60000e+07 , + E= 32078.728 , + N_T= 2.0 , + SPEC_ID_NU= 'C7H16','H' , 'C7H15-1','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R2', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.38000e+07 , + E= 19874.0 , + N_T= 2.0 , + SPEC_ID_NU= 'C7H16','H' , 'C7H15-2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R3', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.61000e+09 , + E= 7593.96 , + N_T= 1.1 , + SPEC_ID_NU= 'C7H16','OH' , 'C7H15-1','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R4', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.50000e+09 , + E= 2889.052 , + N_T= 1.3 , + SPEC_ID_NU= 'C7H16','OH' , 'C7H15-2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R5', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.12000e+13 , + E= 80751.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H16','HO2' , 'C7H15-1','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R6', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.65000e+13 , + E= 70918.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H16','HO2' , 'C7H15-2','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R7', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 204221.04 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H16','O2' , 'C7H15-1','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R8', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+14 , + E= 198237.92 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H16','O2' , 'C7H15-2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R9', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15-1','O2' , 'C7H15O2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R10', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15-2','O2' , 'C7H15O2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R11', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+11 , + E= 85269.92 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15O2' , 'C7H14O2H' , + NU= -1.0 , 1.0 / +&REAC ID='R12', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.60000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H14O2H','O2' , 'C7H14O2HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R13', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+09 , + E= 31296.32 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H14O2HO2' , 'C7KET12','OH' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R14', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.05000e+16 , + E= 171962.4 , + N_T= 0.0 , + SPEC_ID_NU= 'C7KET12' , 'C5H11CHO','CH2O','O' , + NU= -1.0 , 1.0,1.0,1.0 / +&REAC ID='R15', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 176564.8 , + N_T= 0.5 , + SPEC_ID_NU= 'C5H11CHO','O2' , 'C5H11CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R16', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','OH' , 'C5H11CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R17', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 17572.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','H' , 'C5H11CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R18', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 7489.36 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','O' , 'C5H11CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R19', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+12 , + E= 56902.4 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','HO2' , 'C5H11CO','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R20', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+12 , + E= 35312.96 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','CH3' , 'C5H11CO','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R21', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 39748.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CHO','CH3O2' , 'C5H11CO','CH4O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R22', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 40166.4 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11CO' , 'C5H11','CO' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R23', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.20000e+13 , + E= 118407.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C5H11' , 'C2H4','C3H7' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R24', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 120541.04 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15-1' , 'C2H4','C5H11' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R25', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.20000e+13 , + E= 117570.4 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15-2' , 'C3H6','C4H9' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R26', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+16 , + E= 337648.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C7H15-1' , 'C7H15-2' , + NU= -1.0 , 1.0 / +&REAC ID='R27', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 120541.04 , + N_T= 0.0 , + SPEC_ID_NU= 'C4H9' , 'C2H4','C2H5' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R28', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.60000e+13 , + E= 129494.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H7' , 'C2H4','CH3' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R29', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.25000e+14 , + E= 154389.6 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H7' , 'C3H6','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R30', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 20836.32 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H7','O2' , 'C3H6','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R31', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.15000e+15 , + E= 357732.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H6' , 'C2H3','CH3' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R32', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+12 , + E= 6276.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H6','H' , 'C3H5','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R33', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+12 , + E= 35480.32 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H6','CH3' , 'C3H5','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R34', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 291875.84 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H5' , 'C3H4','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R35', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H5','H' , 'C3H4','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R36', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+11 , + E= 41840.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H5','O2' , 'C3H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R37', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H4','OH' , 'C2H3','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R38', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C3H4','OH' , 'C2H4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R39', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.57000e+14 , + E= 49371.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','CO' , 'CH3','CO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R40', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 104600.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O' , 'CH2O','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R41', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R42', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','OH' , 'CH2O','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R43', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','O' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R44', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+11 , + E= 10878.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','O2' , 'CH2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R45', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HO2' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R46', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.67000e+13 , + E= 125520.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R47', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.80000e+11 , + E= 37656.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R48', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.02000e+59 , + E= 71981.536 , + N_T= -15.0 , + SPEC_ID_NU= 'CH3','O2' , 'CH3O2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R49', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.63000e+11 , + E= -10807.272 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2','HO2' , 'CH4O2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R50', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.81000e+11 , + E= 77320.32 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2','CH4' , 'CH3','CH4O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R51', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.41000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','CH3O2' , 'CH3O' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R52', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.61000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2','O' , 'CH3O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R53', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.64000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2','H' , 'CH3O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R54', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+12 , + E= 48806.36 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','CH3O2' , 'CH4O2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R55', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.95000e+11 , + E= 62525.696 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H6','CH3O2' , 'C2H5','CH4O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R56', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.80000e+11 , + E= -3263.52 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2' , 'CH3O','O2' , + NU= -2.0 , 2.0,1.0 / +&REAC ID='R57', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.40000e+12 , + E= 41840.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O2','H2O2' , 'CH4O2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R58', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+16 , + E= 179577.28 , + N_T= 0.0 , + SPEC_ID_NU= 'CH4O2' , 'CH3O','OH' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R59', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.10000e+11 , + E= 71588.24 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','CH3O2' , 'C2H3','CH4O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R60', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= -1079.472 , + N_T= 0.0 , + SPEC_ID_NU= 'CH4O2','OH' , 'CH3O2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R61', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 19874.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH4O2','O' , 'CH3O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R62', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','O' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R63', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.50000e+06 , + E= 20920.0 , + N_T= 2.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R64', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','OH' , 'CH2O','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R65', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3O','H' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R66', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.17000e+14 , + E= 12552.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O' , 'CO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R67', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.51000e+07 , + E= -3171.472 , + N_T= 1.3 , + SPEC_ID_NU= 'CO','OH' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R68', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+13 , + E= 171544.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','O2' , 'CO2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R69', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.80000e+13 , + E= 95939.12 , + N_T= 0.0 , + SPEC_ID_NU= 'CO','HO2' , 'CO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R70', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+13 , + E= 199911.52 , + N_T= 0.0 , + SPEC_ID_NU= 'H2','O2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R71', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.17000e+09 , + E= 15171.184 , + N_T= 1.3 , + SPEC_ID_NU= 'H2','OH' , 'H','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R72', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+14 , + E= 0.0 , + N_T= -0.5 , + SPEC_ID_NU= 'O','OH' , 'H','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R73', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.06000e+04 , + E= 26317.36 , + N_T= 2.67 , + SPEC_ID_NU= 'H2','O' , 'H','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R74', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.10000e+10 , + E= 15020.56 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R75', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+16 , + THIRD_EFF_ID= 'CO','CO2','H2','H2O' , + THIRD_EFF= 2.0,5.0,3.3,21.0 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'O','OH' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R76', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.60000e+17 , + THIRD_EFF_ID= 'CO','CO2','H2','H2O' , + THIRD_EFF= 2.0,5.0,3.3,21.0 , + E= 0.0 , + N_T= -0.72 , + SPEC_ID_NU= 'H','O2' , 'HO2' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R77', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.50000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','OH' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R78', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.70000e+14 , + E= 3661.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'OH' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R79', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.40000e+13 , + E= 4489.432 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2','O' , 'O2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R80', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+08 , + E= 0.0 , + N_T= 1.3 , + SPEC_ID_NU= 'OH' , 'H2O','O' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R81', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+18 , + THIRD_EFF_ID= 'CO2','H2','H2O' , + THIRD_EFF= 0.0,0.0,0.0 , + E= 0.0 , + N_T= -1.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R82', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.20000e+16 , + THIRD_EFF_ID= 'H2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -0.6 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R83', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+19 , + THIRD_EFF_ID= 'H2O' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -1.25 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R84', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.49000e+20 , + THIRD_EFF_ID= 'CO2' , + THIRD_EFF= 1.0 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H' , 'H2' , + NU= -2.0 , 1.0 / +&REAC ID='R85', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+22 , + E= 0.0 , + N_T= -2.0 , + SPEC_ID_NU= 'H','OH' , 'H2O' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R86', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.20000e+16 , + E= 0.0 , + N_T= -0.6 , + SPEC_ID_NU= 'H','O' , 'OH' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R87', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.89000e+13 , + E= -7480.992 , + N_T= 0.0 , + SPEC_ID_NU= 'O' , 'O2' , + NU= -2.0 , 1.0 / +&REAC ID='R88', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.25000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H','HO2' , 'H2','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R89', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+12 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HO2' , 'H2O2','O2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R90', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+16 , + THIRD_EFF_ID= 'CO','CO2','H2','H2O' , + THIRD_EFF= 2.0,5.0,3.3,21.0 , + E= 190372.0 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2' , 'OH' , + NU= -1.0 , 2.0 / +&REAC ID='R91', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+12 , + E= 15899.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R92', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 7531.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','OH' , 'H2O','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R93', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 15020.56 , + N_T= 0.0 , + SPEC_ID_NU= 'H','H2O2' , 'H2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R94', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.40000e+11 , + E= 17823.84 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','O' , 'H2O','O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R95', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+13 , + E= 24685.6 , + N_T= 0.0 , + SPEC_ID_NU= 'H2O2','O' , 'HO2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R96', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.50000e+11 , + E= 78659.2 , + N_T= 0.0 , + SPEC_ID_NU= 'H2','HO2' , 'H2O','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R97', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.20000e+13 , + E= 163176.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O2' , 'HCO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R98', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.80000e+13 , + E= 12886.72 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','O' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R99', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.19000e+08 , + E= 12552.0 , + N_T= 1.8 , + SPEC_ID_NU= 'CH2O','H' , 'H2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R100', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.43000e+10 , + E= -1870.248 , + N_T= 1.2 , + SPEC_ID_NU= 'CH2O','OH' , 'H2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R101', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+12 , + E= 33472.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O','HO2' , 'H2O2','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R102', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.25000e+15 , + E= 290955.36 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2O' , 'CO','H2' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R103', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+23 , + E= 381246.08 , + N_T= -1.66 , + SPEC_ID_NU= 'CH2O' , 'H','HCO' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R104', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.01000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO' , 'CH2O','CO' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R105', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','OH' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R106', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.19000e+13 , + E= 0.0 , + N_T= 0.3 , + SPEC_ID_NU= 'H','HCO' , 'CO','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R107', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R108', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','O' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R109', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.30000e+13 , + E= 0.0 , + N_T= -0.4 , + SPEC_ID_NU= 'HCO','O2' , 'CO','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R110', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.87000e+17 , + E= 71128.0 , + N_T= -1.0 , + SPEC_ID_NU= 'HCO' , 'CO','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R111', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'HCO','HO2' , 'CO2','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R112', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.90000e+13 , + E= 234304.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH4','O2' , 'CH3','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R113', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.60000e+08 , + E= 45354.56 , + N_T= 1.6 , + SPEC_ID_NU= 'CH4','H' , 'CH3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R114', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+06 , + E= 10292.64 , + N_T= 2.1 , + SPEC_ID_NU= 'CH4','OH' , 'CH3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R115', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+09 , + E= 35999.136 , + N_T= 1.5 , + SPEC_ID_NU= 'CH4','O' , 'CH3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R116', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 78240.8 , + N_T= 0.0 , + SPEC_ID_NU= 'CH4','HO2' , 'CH3','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R117', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CH4' , 'CH3' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R118', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.50000e+03 , + E= 25104.0 , + N_T= 2.8 , + SPEC_ID_NU= 'CH2O','CH3' , 'CH4','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R119', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'CH4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R120', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.90000e+36 , + E= 37865.2 , + N_T= -7.0 , + SPEC_ID_NU= 'CH3','H' , 'CH4' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R121', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 9.00000e+13 , + E= 63178.4 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','H' , 'CH2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R122', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+14 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','CH3O' , 'CH2O','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R123', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.70000e+53 , + E= 81169.6 , + N_T= -12.0 , + SPEC_ID_NU= 'CH3' , 'C2H6' , + NU= -2.0 , 1.0 / +&REAC ID='R124', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.99000e+12 , + E= 44350.4 , + N_T= 0.1 , + SPEC_ID_NU= 'CH3' , 'C2H5','H' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R125', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.50000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','OH' , 'CH2O','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R126', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.30000e+10 , + E= -2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'HCO','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R127', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.90000e+11 , + E= 2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R128', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+10 , + E= -4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R129', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+13 , + E= 37656.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CH2O','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R130', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+12 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO2','H' , + NU= -1.0,-1.0 , 1.0,2.0 / +&REAC ID='R131', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.60000e+10 , + E= -2092.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','O2' , 'CO','H','OH' , + NU= -1.0,-1.0 , 1.0,1.0,1.0 / +&REAC ID='R132', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+13 , + E= 3347.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R133', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.20000e+14 , + E= 3347.2 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2' , 'C2H2','H' , + NU= -2.0 , 1.0,2.0 / +&REAC ID='R134', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+11 , + E= 4184.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CO2' , 'CH2O','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R135', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3','HCO' , 'CH2','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R136', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.62000e+00 , + E= 39672.688 , + N_T= 3.7 , + SPEC_ID_NU= 'C2H4','CH3' , 'C2H3','CH4' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R137', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+15 , + E= 129704.0 , + N_T= 0.0 , + SPEC_ID_NU= 'CH3' , 'C2H4','H2' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R138', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= -2384.88 , + N_T= 0.0 , + SPEC_ID_NU= 'CH2','CH3' , 'C2H4','H' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R139', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.10000e+14 , + E= 35564.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','H' , 'C2H3','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R140', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.60000e+09 , + E= 3121.264 , + N_T= 1.2 , + SPEC_ID_NU= 'C2H4','O' , 'CH3','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R141', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+04 , + E= 753.12 , + N_T= 1.88 , + SPEC_ID_NU= 'C2H4','O' , 'CH2','CH2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R142', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.51000e+07 , + E= 15857.36 , + N_T= 1.91 , + SPEC_ID_NU= 'C2H4','O' , 'C2H3','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R143', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.00000e+13 , + E= 4016.64 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','OH' , 'CH2O','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R144', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.10000e+11 , + E= 71588.24 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','HO2' , 'C2H3','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R145', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 8.02000e+13 , + E= 24915.72 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','OH' , 'C2H3','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R146', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.50000e+15 , + E= 233467.2 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4' , 'C2H2','H2' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R147', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+17 , + E= 404048.88 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4' , 'C2H3','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R148', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.60000e+43 , + E= 219994.72 , + N_T= -9.25 , + SPEC_ID_NU= 'C2H4','H' , 'C2H5' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R149', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 204848.64 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H6','O2' , 'C2H5','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R150', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.00000e+10 , + E= -9204.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','O2' , 'C2H4','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R151', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.20000e+14 , + E= 240956.56 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4','O2' , 'C2H3','HO2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R152', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.00000e+14 , + E= 270704.8 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H4' , 'C2H3','C2H5' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R153', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+11 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H5','HO2' , 'C2H4','H2O2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R154', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= 117152.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','O2' , 'HCO' , + NU= -1.0,-1.0 , 2.0 / +&REAC ID='R155', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.02000e+07 , + E= 7949.6 , + N_T= 2.0 , + SPEC_ID_NU= 'C2H2','O' , 'CH2','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R156', + REACTYPE='THREE-BODY-ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 5.54000e+12 , + E= 10083.44 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H2','H' , 'C2H3' , + NU= -1.0,-1.0 , 1.0 / +&REAC ID='R157', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','H' , 'C2H2','H2' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R158', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.00000e+12 , + E= -1046.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O2' , 'CH2O','HCO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R159', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','OH' , 'C2H2','H2O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R160', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','CH2' , 'C2H2','CH3' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R161', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 6.03400e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','HCO' , 'C2H4','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R162', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.45000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3' , 'C2H2','C2H4' , + NU= -2.0 , 1.0,1.0 / +&REAC ID='R163', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 1.00000e+13 , + E= 0.0 , + N_T= 0.0 , + SPEC_ID_NU= 'C2H3','O' , 'C2H2','OH' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R164', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.83000e-04 , + E= -8368.0 , + N_T= 4.0 , + SPEC_ID_NU= 'C2H2','OH' , 'CH3','CO' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R165', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 4.60000e+40 , + E= 193300.8 , + N_T= -8.8 , + SPEC_ID_NU= 'C2H3' , 'C2H2','H' , + NU= -1.0 , 1.0,1.0 / +&REAC ID='R166', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 3.50000e+13 , + E= 1380.72 , + N_T= 0.0 , + SPEC_ID_NU= 'N','NO' , 'N2','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R167', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 2.65000e+12 , + E= 26777.6 , + N_T= 0.0 , + SPEC_ID_NU= 'N','O2' , 'NO','O' , + NU= -1.0,-1.0 , 1.0,1.0 / +&REAC ID='R168', + REACTYPE='ARRHENIUS', + REVERSE=T, + RADIATIVE_FRACTION=0, + A= 7.33300e+13 , + E= 4686.08 , + N_T= 0.0 , + SPEC_ID_NU= 'N','OH' , 'H','NO' , + NU= -1.0,-1.0 , 1.0,1.0 / diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/README.md b/Utilities/Input_Libraries/Chemical_Mechanisms/README.md new file mode 100644 index 00000000000..c53bc97076d --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/README.md @@ -0,0 +1,22 @@ +## Generating Cantera input files + +This folder provide following detailed chemical mechanisms: + +Methane (CH4): +> GRIMech (53 Species, 325 Reactions):G.P.Smith,D.M.Golden,M.Frenklach,N.W.Moriarty,B.Eiteneer,M.Goldenberg,C.T.Bowman, R. K. Hanson, S. Song, W. C. Gardiner Jr., V. V. Lissianski, and Z. Qin. Gri-mech 3.0. 1999 [link](http://combustion.berkeley.edu/gri-mech/version30/text30.html) +> Tiangfeng Lu (30 Species, 184 Reactions):A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with no chemistry. Combustion and Flame, 154(4):761–774, 2008 [doi] (https://doi.org/10.1016/j.combustflame.2008.04.025) +> Smooke (20 Species, 25 Reactions) : Mitchell D. Smooke and V. Giovangigli. Simplified transport and reduced chemistry models of pre- mixed and nonpremixed combustion. In Modeling in Combustion Science, pages 79–106, Berlin, Heidelberg, 1995. Springer Berlin Heidelberg [doi] (http://dx.doi.org/10.1007%2F3-540-59224-5_7) + +Ethylene (C2H4): +> Tianfeng Lu (32 Species, 206 Reactions) :Zhaoyu Luo, Chun Sang Yoo, Edward S. Richardson, Jacqueline H. Chen, Chung K. Law, and Tian- feng Lu. Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow. Combustion and Flame, 159(1):265–274, 2012 [doi](https://doi.org/10.1016/j.combustflame.2011.05.023) + +Propane (C3H8): +> Univ. of Southern California - USC (70 Species, 463 Reactions) : Zhiwei Qin, Vitali V. Lissianski, Huixing Yang, William C. Gardiner, Scott G. Davis, and Hai Wang. Combustion chemistry of propane: A case study of detailed reaction mechanism optimization. Pro- ceedings of the Combustion Institute, 28(2):1663–1669, 2000. [doi] (https://doi.org/10.1016/S0082-0784(00)80565-2) +> Z66 (24 Species, 66 Reactions) :N. Zettervall, K. Nordin-Bates, E.J.K. Nilsson, and C. Fureby. Large eddy simulation of a premixed bluff body stabilized flame using global and skeletal reaction mechanisms. Combustion and Flame, 179:1–22, 2017. [doi] (https://doi.org/10.1016/j.combustflame.2016.12.007) + + +nHeptane (nC7H16): +> Chalmers (42 Species, 168 Reactions): Feng Tao, Rolf Reitz, and D. Foster. Revisit of diesel reference fuel (n-heptane) mechanism applied to multidimensional diesel ignition and combustion simulations. In Seventeenth International Multi- dimensional Engine Modeling User’s Group Meeting at the SAE Congress, April 15, 2007, Detroit, Michigan, 2007 + + + diff --git a/Utilities/Matlab/FDS_verification_dataplot_inputs.csv b/Utilities/Matlab/FDS_verification_dataplot_inputs.csv index e871c1fbfeb..93748bbf128 100644 --- a/Utilities/Matlab/FDS_verification_dataplot_inputs.csv +++ b/Utilities/Matlab/FDS_verification_dataplot_inputs.csv @@ -315,30 +315,42 @@ d,HVAC_mass_transport_energy,HVAC/HVAC_mass_transport_energy_git.txt,HVAC/HVAC_m d,HVAC_mass_transport_energy,HVAC/HVAC_mass_transport_energy_git.txt,HVAC/HVAC_mass_transport_energy_ideal.csv,1,2,Time,Ideal Delta P,Ideal \Delta p,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,HVAC/HVAC_mass_transport_energy_devc.csv,2,3,Time,FDS Delta P,FDS \Delta p,k-,0,100000,,20,40,-1.00E+09,1.00E+09,0,Pressure difference (HVAC\_mass\_transport\_energy),Time (s),Pressure (Pa),0,40,1,0.6,1.2,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/HVAC_mass_transport_energy_p,Relative Error,mean,0.01,HVAC,kd,k,TeX d,HVAC_tee_loss_1,HVAC/HVAC_tee_loss_1_git.txt,HVAC/HVAC_flow_loss_ideal.csv,1,2,Time,Ideal 1 m/s|Ideal 2 m/s|Ideal 3 m/s,Ideal 1 m/s|Ideal 2 m/s|Ideal 3 m/s,ro|bo|ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,HVAC/HVAC_tee_loss_1_devc.csv,2,3,Time,FDS 1 m/s duct|FDS 2 m/s duct|FDS 3 m/s duct,FDS 1 m/s|FDS 2 m/s|FDS 3 m/s,r-|b-|k-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Velocities (HVAC\_tee\_loss\_1),Time (s),Velocity (m/s),0,10,1,0,5,1,no,0.40 0.90,NorthWest,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/HVAC_tee_loss_1,Relative Error,end,0.01,HVAC,kd,k,TeX d,HVAC_tee_loss_2,HVAC/HVAC_tee_loss_2_git.txt,HVAC/HVAC_tee_loss_2_ideal.csv,1,2,Time,Ideal 1.5 m/s A|Ideal 1.5 m/s B|Ideal 3 m/s,Ideal 1.5 m/s A|Ideal 1.5 m/s B|Ideal 3 m/s,ro|bo|ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,HVAC/HVAC_tee_loss_2_devc.csv,2,3,Time,E 1|E 2|S 1,FDS 1.5 m/s A|FDS 1.5 m/s B|FDS 3 m/s,r-|b-|k-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Velocities (HVAC\_tee\_loss\_2),Time (s),Velocity (m/s),0,10,1,0,5,1,no,0.40 0.90,NorthWest,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/HVAC_tee_loss_2,Relative Error,end,0.01,HVAC,kd,k,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,TMP1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_0p6_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,OH1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_0p6_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,TMP2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_0p6_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,OH2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_0p6_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,TMP3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_0p6_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,OH3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_0p6_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,TMP4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_0p6_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,OH4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_0p6_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,TMP5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_1p0_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,OH5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_1p0_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,TMP6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_1p0_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,OH6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_1p0_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,TMP7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_1p0_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,OH7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_1p0_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,TMP8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_1p0_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,OH8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_1p0_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,TMP9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_1p4_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,OH9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T900K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_900_1p4_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,TMP10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_1p4_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,OH10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1000K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1000_1p4_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,TMP11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_1p4_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,OH11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1100K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1100_1p4_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,TMP12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_1p4_TMP,Relative Error,end,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,OH12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ignition_delay_T1200K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ignition_delay_1200_1p4_OH,Relative Error,end,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,TMP1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,OH1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,TMP2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,OH2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,TMP3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,OH3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,TMP4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,OH4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,TMP5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,OH5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,TMP6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,OH6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,TMP7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,OH7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,TMP8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,OH8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,TMP9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,OH9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,TMP10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,OH10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,TMP11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,OH11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,TMP12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,OH12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,TMP13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,OH13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX 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0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time15,TMP15,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time15,OH15,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; 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Error,start,0.02,Miscellaneous,kd,k,TeX diff --git a/Utilities/Python/scripts/cantera_ignition_delay.py b/Utilities/Python/scripts/cantera_ignition_delay.py index 19e9bbf7246..33dac9483e2 100644 --- a/Utilities/Python/scripts/cantera_ignition_delay.py +++ b/Utilities/Python/scripts/cantera_ignition_delay.py @@ -5,92 +5,160 @@ import matplotlib.pyplot as plt import pandas as pd -# get the current working directory -current_working_directory = os.getcwd() -# print(current_working_directory) +def calc_ignition_delay(gas, equivRatios, T, fuel,estimated_ignition_delay_times, csvdata, caseCount): + reactor_pressure = 101325 # Pascals + reference_species = "OH" + writeInterval = 20 + + for phi in equivRatios: + # Now create a SolutionArray out of these + ignition_delays = ct.SolutionArray(gas, shape=T.shape, extra={"tau": estimated_ignition_delay_times}) + + ignition_delays.set_equivalence_ratio(phi, fuel=fuel, oxidizer={"O2": 1.0, "N2": 3.76}) + #print("Y=",gas.Y) # To know the mass fractions + ignition_delays.TP = T, reactor_pressure + + for i, state in enumerate(ignition_delays): + caseCount = caseCount +1 + stateArr = [] + stateArrReduced = [] + # Setup the gas and reactor + gas.TPX = state.TPX + r = ct.IdealGasReactor(contents=gas, name="Batch Reactor") + reactor_network = ct.ReactorNet([r]) + + reference_species_history = [] + time_history = [] + + t0 = time.time() + + t = 0 + while t < estimated_ignition_delay_times[i]: + t = reactor_network.step() + time_history.append(t) + reference_species_history.append(gas[reference_species].X[0]) + tCust = t + if (tCust > estimated_ignition_delay_times[i]): + tCust = estimated_ignition_delay_times[i] + stateArr.append([tCust, gas[reference_species].Y[0],gas.T-273.15 ]) + i_ign = np.array(reference_species_history).argmax() + tau = time_history[i_ign] + t1 = time.time() + + # Reduce number of timesteps to reduce file size + # Before ignition delay+0.1 s write after every writeInterval variable + # After that write all the times. + tCount = 0 + for j in range(len(stateArr)): + t= stateArr[j][0] + if (t < tau + 0.1): + if (tCount%writeInterval ==0): + stateArrReduced.append(stateArr[j]) + else: + stateArrReduced.append(stateArr[j]) + tCount = tCount+1 + stateArrDF = pd.DataFrame(stateArrReduced) + + caseIndx = str(caseCount) + if caseCount ==1: + csvdata = stateArrDF + else: + #Pad the smaller DataFrame with NaNs to match the number of rows + if csvdata.shape[0] > stateArrDF.shape[0]: + pad_rows = csvdata.shape[0] - stateArrDF.shape[0] + stateArrDF = pd.concat([stateArrDF, pd.DataFrame(np.full((pad_rows, stateArrDF.shape[1]), np.nan))], axis=0, ignore_index=True) + elif stateArrDF.shape[0] > csvdata.shape[0]: + pad_rows = stateArrDF.shape[0] - csvdata.shape[0] + csvdata = pd.concat([csvdata, pd.DataFrame(np.full((pad_rows, csvdata.shape[1]), np.nan))], axis=0, ignore_index=True) + + csvdata = pd.concat([csvdata, stateArrDF], axis=1, ignore_index=True) + + # print(f"Computed Ignition Delay: {tau:.3e} seconds for phi={phi} T={ignition_delays[i].T}K. Took {t1 - t0:3.2f}s to compute") + + ignition_delays[i].tau = tau + + return csvdata, caseCount + +# End of calc_ignition_delay function + + +current_working_directory = os.getcwd() Cantera_DIR = current_working_directory+"/../Input_Libraries/Chemical_Mechanisms/Cantera/" Chemistry_DIR = current_working_directory+"/../../Verification/Chemistry/" +csvdata = pd.DataFrame() +caseCount = 0 -gas = ct.Solution(Cantera_DIR+"grimech30.yaml") -reactor_pressure = 101325 # Pascals -reference_species = "OH" - -# Make a list of all the equivalence ratios and temperatures we would like to run simulations at +# Metahne_grimech 12 +print("Soving for Metahne_grimech:") +gas = ct.Solution(Cantera_DIR+"Methane_grimech30.yaml") equivRatios = np.array([0.6, 1.0, 1.4]) T = np.array([900, 1000, 1100, 1200]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 10 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "CH4", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Metahne_grimech, caseCount=", str(caseCount)) -csvdata = pd.DataFrame() -caseCount = 0 -writeInterval = 20 +# Methane_TianfengLu +print("Soving for Methane_TianfengLu:") +gas = ct.Solution(Cantera_DIR+"Methane_TianfengLu.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "CH4", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Methane_TianfengLu, caseCount=", str(caseCount)) -for phi in equivRatios: - estimated_ignition_delay_times = np.ones_like(T, dtype=float) - estimated_ignition_delay_times[:] = 10 +# Methane_Smooke +print("Soving for Methane_Smooke:") +gas = ct.Solution(Cantera_DIR+"Methane_Smooke.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "CH4", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Methane_Smooke, caseCount=", str(caseCount)) - # Now create a SolutionArray out of these - ignition_delays = ct.SolutionArray(gas, shape=T.shape, extra={"tau": estimated_ignition_delay_times}) - - ignition_delays.set_equivalence_ratio(phi, fuel="CH4", oxidizer={"O2": 1.0, "N2": 3.76}) - #print("Y=",gas.Y) # To know the mass fractions - ignition_delays.TP = T, reactor_pressure +# Ethylene_TianfengLu +print("Soving for Ethylene_TianfengLu:") +gas = ct.Solution(Cantera_DIR+"Ethylene_TianfengLu.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "C2H4", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Ethylene_TianfengLu, caseCount=", str(caseCount)) - for i, state in enumerate(ignition_delays): - caseCount = caseCount +1 - stateArr = [] - stateArrReduced = [] - # Setup the gas and reactor - gas.TPX = state.TPX - r = ct.IdealGasReactor(contents=gas, name="Batch Reactor") - reactor_network = ct.ReactorNet([r]) - - reference_species_history = [] - time_history = [] - - t0 = time.time() - - t = 0 - while t < estimated_ignition_delay_times[i]: - t = reactor_network.step() - time_history.append(t) - reference_species_history.append(gas[reference_species].X[0]) - stateArr.append([t, gas[reference_species].Y[0],gas.T-273.15 ]) - i_ign = np.array(reference_species_history).argmax() - tau = time_history[i_ign] - t1 = time.time() - - # Reduce number of timesteps to reduce file size - # Before ignition delay+0.1 s write after every writeInterval variable - # After that write all the times. - tCount = 0 - for j in range(len(stateArr)): - t= stateArr[j][0] - if (t < tau + 0.1): - if (tCount%writeInterval ==0): - stateArrReduced.append(stateArr[j]) - else: - stateArrReduced.append(stateArr[j]) - tCount = tCount+1 - stateArrDF = pd.DataFrame(stateArrReduced) - - caseIndx = str(caseCount) - if caseCount ==1: - csvdata = stateArrDF - else: - #Pad the smaller DataFrame with NaNs to match the number of rows - if csvdata.shape[0] > stateArrDF.shape[0]: - pad_rows = csvdata.shape[0] - stateArrDF.shape[0] - stateArrDF = pd.concat([stateArrDF, pd.DataFrame(np.full((pad_rows, stateArrDF.shape[1]), np.nan))], axis=0, ignore_index=True) - elif stateArrDF.shape[0] > csvdata.shape[0]: - pad_rows = stateArrDF.shape[0] - csvdata.shape[0] - csvdata = pd.concat([csvdata, pd.DataFrame(np.full((pad_rows, csvdata.shape[1]), np.nan))], axis=0, ignore_index=True) +# Propane_USC +print("Soving for Propane_USC:") +gas = ct.Solution(Cantera_DIR+"Propane_USC.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "C3H8", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Propane_USC, caseCount=", str(caseCount)) + +# Propane_Z66 +print("Soving for Propane_Z66:") +gas = ct.Solution(Cantera_DIR+"Propane_Z66.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "C3H8", estimated_ignition_delay_times, csvdata, caseCount) +print("Done Propane_Z66, caseCount=", str(caseCount)) + +# nHeptane_Chalmers +print("Soving for nHeptane_Chalmers:") +gas = ct.Solution(Cantera_DIR+"nHeptane_Chalmers.yaml") +equivRatios = np.array([1.0]) +T = np.array([1100]) +estimated_ignition_delay_times = np.ones_like(T, dtype=float) +estimated_ignition_delay_times[:] = 1 +csvdata, caseCount=calc_ignition_delay(gas, equivRatios, T, "C7H16", estimated_ignition_delay_times, csvdata, caseCount) +print("Done nHeptane_Chalmers, caseCount=", str(caseCount)) - csvdata = pd.concat([csvdata, stateArrDF], axis=1, ignore_index=True) - - # print(f"Computed Ignition Delay: {tau:.3e} seconds for phi={phi} T={ignition_delays[i].T}K. Took {t1 - t0:3.2f}s to compute") - - ignition_delays[i].tau = tau - # Set Dataframe column headers and writing format timeFormat = '{:10.5f}' OHFormat = '{:.3E}' diff --git a/Verification/Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..1acc6b9e2b9 --- /dev/null +++ b/Verification/Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0', TITLE='ignition_delay Ethylene_TianfengLu T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Ethylene_TianfengLu.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.21814542, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.06375244,SPEC_ID(2)='C2H4', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + + +&TAIL / diff --git a/Verification/Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..06b072c8400 --- /dev/null +++ b/Verification/Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_Methane_Smooke_T1100K_Phi1p0', TITLE='ignition_delay Methane_Smooke T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_Smooke.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.22014124, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.05518667,SPEC_ID(2)='CH4', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + + +&TAIL / diff --git a/Verification/Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..974a5d32df6 --- /dev/null +++ b/Verification/Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_Methane_TianfengLu_T1100K_Phi1p0', TITLE='ignition_delay Methane_TianfengLu T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_TianfengLu.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.22014124, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.05518667,SPEC_ID(2)='CH4', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + + +&TAIL / diff --git a/Verification/Chemistry/ignition_delay_T1000K_Phi0p6.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1000K_Phi0p6.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6.fds index b9a51d3df31..dc675464c1d 100644 --- a/Verification/Chemistry/ignition_delay_T1000K_Phi0p6.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1000K_Phi0p6', TITLE='ignition_delay T=1000K Phi=0.6' / +&HEAD CHID='ign_delay_Methane_grimech30_T1000K_Phi0p6', TITLE='ign_delay Methane_grimech30 T=1000K Phi=0.6' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1000K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1000K_Phi1p0.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0.fds index 27194e2b0e9..60114fc3249 100644 --- a/Verification/Chemistry/ignition_delay_T1000K_Phi1p0.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1000K_Phi1p0', TITLE='ignition_delay T=1000K Phi=1.0' / +&HEAD CHID='ign_delay_Methane_grimech30_T1000K_Phi1p0', TITLE='ign_delay Methane_grimech30 T=1000K Phi=1.0' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1000K_Phi1p4.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1000K_Phi1p4.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4.fds index fe45c1971c0..7b5e4e2bbc8 100644 --- a/Verification/Chemistry/ignition_delay_T1000K_Phi1p4.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1000K_Phi1p4', TITLE='ignition_delay T=1000K Phi=1.4' / +&HEAD CHID='ign_delay_Methane_grimech30_T1000K_Phi1p4', TITLE='ign_delay Methane_grimech30 T=1000K Phi=1.4' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1100K_Phi0p6.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1100K_Phi0p6.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6.fds index e0e181e3135..362481a7969 100644 --- a/Verification/Chemistry/ignition_delay_T1100K_Phi0p6.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1100K_Phi0p6', TITLE='ignition_delay T=1100K Phi=0.6' / +&HEAD CHID='ign_delay_Methane_grimech30_T1100K_Phi0p6', TITLE='ign_delay Methane_grimech30 T=1100K Phi=0.6' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1100K_Phi1p0.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0.fds index ad38f8f3f0b..7be0c92176f 100644 --- a/Verification/Chemistry/ignition_delay_T1100K_Phi1p0.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1100K_Phi1p0', TITLE='ignition_delay T=1100K Phi=1.0' / +&HEAD CHID='ign_delay_Methane_grimech30_T1100K_Phi1p0', TITLE='ign_delay Methane_grimech30 T=1100K Phi=1.0' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1100K_Phi1p4.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1100K_Phi1p4.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4.fds index 38aa513deee..1fc6da84f66 100644 --- a/Verification/Chemistry/ignition_delay_T1100K_Phi1p4.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1100K_Phi1p4', TITLE='ignition_delay T=1100K Phi=1.4' / +&HEAD CHID='ign_delay_Methane_grimech30_T1100K_Phi1p4', TITLE='ign_delay Methane_grimech30 T=1100K Phi=1.4' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1200K_Phi0p6.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1200K_Phi0p6.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds index 4d53bbbd520..cd5373ca4e0 100644 --- a/Verification/Chemistry/ignition_delay_T1200K_Phi0p6.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1200K_Phi0p6', TITLE='ignition_delay T=1200K Phi=0.6' / +&HEAD CHID='ign_delay_Methane_grimech30_T1200K_Phi0p6', TITLE='ign_delay Methane_grimech30 T=1200K Phi=0.6' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1200K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1200K_Phi1p0.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0.fds index c1baf1231b5..add94fb5cb2 100644 --- a/Verification/Chemistry/ignition_delay_T1200K_Phi1p0.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1200K_Phi1p0', TITLE='ignition_delay T=1200K Phi=1.0' / +&HEAD CHID='ign_delay_Methane_grimech30_T1200K_Phi1p0', TITLE='ign_delay Methane_grimech30 T=1200K Phi=1.0' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T1200K_Phi1p4.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T1200K_Phi1p4.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4.fds index 6babdb11c0d..ffb48ac77f8 100644 --- a/Verification/Chemistry/ignition_delay_T1200K_Phi1p4.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T1200K_Phi1p4', TITLE='ignition_delay T=1200K Phi=1.4' / +&HEAD CHID='ign_delay_Methane_grimech30_T1200K_Phi1p4', TITLE='ign_delay Methane_grimech30 T=1200K Phi=1.4' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T900K_Phi0p6.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T900K_Phi0p6.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6.fds index c5f6c28c0d0..3ef2ff62a23 100644 --- a/Verification/Chemistry/ignition_delay_T900K_Phi0p6.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T900K_Phi0p6', TITLE='ignition_delay T=900K Phi=0.6' / +&HEAD CHID='ign_delay_Methane_grimech30_T900K_Phi0p6', TITLE='ign_delay Methane_grimech30 T=900K Phi=0.6' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T900K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T900K_Phi1p0.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0.fds index 2c8e382d219..3a5a42ac8c1 100644 --- a/Verification/Chemistry/ignition_delay_T900K_Phi1p0.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T900K_Phi1p0', TITLE='ignition_delay T=900K Phi=1.0' / +&HEAD CHID='ign_delay_Methane_grimech30_T900K_Phi1p0', TITLE='ign_delay Methane_grimech30 T=900K Phi=1.0' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ignition_delay_T900K_Phi1p4.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4.fds similarity index 99% rename from Verification/Chemistry/ignition_delay_T900K_Phi1p4.fds rename to Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4.fds index 7390d2920cc..01b654b1b73 100644 --- a/Verification/Chemistry/ignition_delay_T900K_Phi1p4.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4.fds @@ -1,4 +1,4 @@ -&HEAD CHID='ignition_delay_T900K_Phi1p4', TITLE='ignition_delay T=900K Phi=1.4' / +&HEAD CHID='ign_delay_Methane_grimech30_T900K_Phi1p4', TITLE='ign_delay Methane_grimech30 T=900K Phi=1.4' / &MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / @@ -9,7 +9,7 @@ &TIME T_END=10, RAMP_TIME='t' / &DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ -&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/grimech30.fds' / +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Methane_grimech30.fds' / &MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / &OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ diff --git a/Verification/Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..eacc34e957d --- /dev/null +++ b/Verification/Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_Propane_USC_T1100K_Phi1p0', TITLE='ignition_delay Propane_USC T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_USC.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.21893939, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.06034483,SPEC_ID(2)='C3H8', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + + +&TAIL / diff --git a/Verification/Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..c2b1186b439 --- /dev/null +++ b/Verification/Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_Propane_Z66_T1100K_Phi1p0', TITLE='ignition_delay Propane_Z66 T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +#&TIME T_END=10, RAMP_TIME='t' / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/Propane_Z66.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.21893939, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.06034483,SPEC_ID(2)='C3H8', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + +&TAIL / diff --git a/Verification/Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0.fds b/Verification/Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0.fds new file mode 100644 index 00000000000..ae7df63c53c --- /dev/null +++ b/Verification/Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0.fds @@ -0,0 +1,22 @@ +&HEAD CHID='ign_delay_nHeptane_Chalmers_T1100K_Phi1p0', TITLE='ignition_delay nHeptane_Chalmers T=1100K Phi=1.0' / + +&MISC GVEC(3)=0.0, NOISE=F, STRATIFICATION=F, SIMULATION_MODE='DNS' / + +&RADI RADIATION=F/ +&SURF ID='DEF',DEFAULT=T,ADIABATIC=T/ + +&COMB FINITE_RATE_MIN_TEMP=300,ZZ_MIN_GLOBAL=1E-15,INITIAL_UNMIXED_FRACTION=0.0,ODE_SOLVER='CVODE',ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9/ +&TIME T_END=1.0, DT=0.0001, LOCK_TIME_STEP=T / +&DUMP FLUSH_FILE_BUFFERS=F, DT_DEVC=1e-20/ + +&CATF OTHER_FILES='../../Utilities/Input_Libraries/Chemical_Mechanisms/FDS/nHeptane_Chalmers.fds' / + +&MESH IJK=5,1,5, XB=0.0,1.0,0.0,0.2,0.0,1.0 / +&OBST XB=0.0,1.0,0.0,0.2,0.0,1.0/ +&HOLE XB=0.4,0.6,-1.0,1.0,0.4,0.6/ +&INIT XB=0.4,0.6,-1.0,1.0,0.4,0.6, MASS_FRACTION(1)=0.2185056, SPEC_ID(1)='O2',MASS_FRACTION(2)=0.0622066,SPEC_ID(2)='C7H16', TEMPERATURE=826.85 / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='MASS FRACTION', SPEC_ID='OH', ID='OH' / +&DEVC XYZ=0.5,0.0,0.5, QUANTITY='TEMPERATURE', ID='TMP'/ + + +&TAIL / diff --git a/Verification/FDS_Cases.sh b/Verification/FDS_Cases.sh index 34a1e41c640..6431bd228fe 100755 --- a/Verification/FDS_Cases.sh +++ b/Verification/FDS_Cases.sh @@ -30,18 +30,24 @@ $QFDS -p 32 -d Atmospheric_Effects wind_example_32.fds $QFDS -d Atmospheric_Effects MO_velocity_profile_stable.fds $QFDS -d Atmospheric_Effects MO_velocity_profile_unstable.fds -$QFDS -d Chemistry ignition_delay_T900K_Phi0p6.fds -$QFDS -d Chemistry ignition_delay_T900K_Phi1p0.fds -$QFDS -d Chemistry ignition_delay_T900K_Phi1p4.fds -$QFDS -d Chemistry ignition_delay_T1000K_Phi0p6.fds -$QFDS -d Chemistry ignition_delay_T1000K_Phi1p0.fds -$QFDS -d Chemistry ignition_delay_T1000K_Phi1p4.fds -$QFDS -d Chemistry ignition_delay_T1100K_Phi0p6.fds -$QFDS -d Chemistry ignition_delay_T1100K_Phi1p0.fds -$QFDS -d Chemistry ignition_delay_T1100K_Phi1p4.fds -$QFDS -d Chemistry ignition_delay_T1200K_Phi0p6.fds -$QFDS -d Chemistry ignition_delay_T1200K_Phi1p0.fds -$QFDS -d Chemistry ignition_delay_T1200K_Phi1p4.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T900K_Phi0p6.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T900K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T900K_Phi1p4.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1000K_Phi0p6.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1000K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1000K_Phi1p4.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1100K_Phi0p6.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1100K_Phi1p4.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1200K_Phi0p6.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1200K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Methane_grimech30_T1200K_Phi1p4.fds +$QFDS -d Chemistry ign_delay_Methane_TianfengLu_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Methane_Smooke_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Propane_USC_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_Propane_Z66_T1100K_Phi1p0.fds +$QFDS -d Chemistry ign_delay_nHeptane_Chalmers_T1100K_Phi1p0.fds $QFDS -d Complex_Geometry geom_channel.fds $QFDS -d Complex_Geometry geom_channel2.fds From 309b206aa94e90ca8d080b710776fefa3a541193 Mon Sep 17 00:00:00 2001 From: Chandan Paul Date: Thu, 15 Aug 2024 13:33:09 -0400 Subject: [PATCH 2/3] FDS Verification: Add Cantera ignition delay output for new mechanisms. --- .../Chemistry/cantera_ignition_delay.csv | 907 +++++++++++++----- 1 file changed, 685 insertions(+), 222 deletions(-) diff --git a/Verification/Chemistry/cantera_ignition_delay.csv b/Verification/Chemistry/cantera_ignition_delay.csv index 936968f6c0a..64e8075171a 100644 --- a/Verification/Chemistry/cantera_ignition_delay.csv +++ b/Verification/Chemistry/cantera_ignition_delay.csv @@ -1,222 +1,685 @@ -Time1,OH1,TMP1,Time2,OH2,TMP2,Time3,OH3,TMP3,Time4,OH4,TMP4,Time5,OH5,TMP5,Time6,OH6,TMP6,Time7,OH7,TMP7,Time8,OH8,TMP8,Time9,OH9,TMP9,Time10,OH10,TMP10,Time11,OH11,TMP11,Time12,OH12,TMP12 -0.00000,7.984E-26,626.85,0.00000,5.716E-26,726.85,0.00000,6.907E-26,826.85,0.00000,3.827E-25,926.85,0.00000,6.144E-26,626.85,0.00000,4.456E-26,726.85,0.00000,5.568E-26,826.85,0.00000,2.831E-25,926.85,0.00000,5.161E-26,626.85,0.00000,3.790E-26,726.85,0.00000,4.886E-26,826.85,0.00000,2.373E-25,926.85 -0.00710,1.268E-13,626.85,0.00068,5.903E-13,726.85,0.00003,7.011E-13,826.85,0.00000,2.741E-12,926.85,0.00583,9.914E-14,626.85,0.00033,2.639E-13,726.85,0.00002,4.464E-13,826.85,0.00000,2.756E-12,926.85,0.00461,7.395E-14,626.85,0.00024,1.836E-13,726.85,0.00001,1.998E-13,826.85,0.00000,2.121E-12,926.85 -0.04360,1.068E-12,626.85,0.00726,9.716E-12,726.85,0.00071,1.935E-11,826.85,0.00002,9.585E-12,926.85,0.02707,5.971E-13,626.85,0.00448,5.294E-12,726.85,0.00050,1.305E-11,826.85,0.00003,1.118E-11,926.85,0.03228,7.552E-13,626.85,0.00452,5.482E-12,726.85,0.00022,4.841E-12,826.85,0.00002,6.941E-12,926.85 -0.08155,2.413E-12,626.85,0.01559,3.028E-11,726.85,0.00253,1.125E-10,826.85,0.00018,8.189E-11,926.85,0.04909,1.290E-12,626.85,0.01074,1.843E-11,726.85,0.00209,9.244E-11,826.85,0.00020,9.447E-11,926.85,0.06782,1.851E-12,626.85,0.01017,1.740E-11,726.85,0.00094,3.025E-11,826.85,0.00015,6.950E-11,926.85 -0.13739,4.214E-12,626.85,0.02392,5.470E-11,726.86,0.00469,3.001E-10,826.85,0.00066,4.405E-10,926.85,0.08872,2.557E-12,626.85,0.01699,3.433E-11,726.85,0.00356,2.068E-10,826.85,0.00055,3.732E-10,926.85,0.09596,2.480E-12,626.85,0.01582,3.008E-11,726.85,0.00238,1.182E-10,826.85,0.00047,3.199E-10,926.85 -0.20810,5.507E-12,626.86,0.03413,7.599E-11,726.87,0.00684,5.185E-10,826.87,0.00147,1.550E-09,926.85,0.12934,3.403E-12,626.85,0.02513,4.935E-11,726.86,0.00503,3.276E-10,826.86,0.00106,9.930E-10,926.85,0.15219,3.066E-12,626.86,0.02305,4.019E-11,726.86,0.00410,2.465E-10,826.86,0.00090,8.185E-10,926.85 -0.30853,6.462E-12,626.86,0.04664,8.846E-11,726.88,0.00900,6.873E-10,826.89,0.00230,3.116E-09,926.88,0.20297,4.088E-12,626.86,0.03451,5.700E-11,726.87,0.00676,4.349E-10,826.87,0.00157,1.743E-09,926.86,0.23394,3.414E-12,626.86,0.03180,4.489E-11,726.87,0.00582,3.388E-10,826.87,0.00141,1.474E-09,926.86 -0.47018,7.599E-12,626.88,0.06586,9.963E-11,726.91,0.01148,8.053E-10,826.92,0.00313,4.542E-09,926.93,0.30296,4.563E-12,626.87,0.04840,6.182E-11,726.89,0.00897,5.091E-10,826.90,0.00208,2.436E-09,926.88,0.37338,3.799E-12,626.87,0.04477,4.772E-11,726.89,0.00755,3.854E-10,826.89,0.00192,2.008E-09,926.88 -0.75715,9.682E-12,626.91,0.09093,1.142E-10,726.95,0.01520,9.167E-10,826.97,0.00396,5.592E-09,927.00,0.48055,5.234E-12,626.88,0.06642,6.699E-11,726.91,0.01177,5.571E-10,826.94,0.00275,3.095E-09,926.93,0.62284,4.418E-12,626.90,0.06203,5.096E-11,726.91,0.00993,4.159E-10,826.92,0.00260,2.460E-09,926.93 -1.28008,1.454E-11,626.99,0.15096,1.555E-10,727.07,0.02008,1.048E-09,827.05,0.00502,6.604E-09,927.13,0.80063,6.489E-12,626.92,0.10216,7.819E-11,726.97,0.01524,6.034E-10,826.99,0.00352,3.589E-09,927.00,1.10663,5.771E-12,626.95,0.09906,5.853E-11,726.97,0.01339,4.460E-10,826.97,0.00338,2.762E-09,927.00 -1.86047,2.244E-11,627.12,0.26473,2.684E-10,727.41,0.02759,1.274E-09,827.20,0.00682,8.160E-09,927.38,1.46742,9.826E-12,627.02,0.20085,1.163E-10,727.18,0.02077,6.801E-10,827.08,0.00471,4.126E-09,927.13,2.06639,9.473E-12,627.12,0.20985,8.599E-11,727.19,0.01801,4.868E-10,827.03,0.00454,3.083E-09,927.12 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+,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.82715,5.637E-04,3214.38,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.83442,5.612E-04,3214.49,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.84169,5.588E-04,3214.59,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.84895,5.564E-04,3214.69,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.85622,5.540E-04,3214.79,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.86348,5.516E-04,3214.89,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.87075,5.493E-04,3214.99,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.87802,5.471E-04,3215.09,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.88528,5.448E-04,3215.18,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.89255,5.426E-04,3215.27,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.89981,5.404E-04,3215.37,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.90708,5.382E-04,3215.46,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.91434,5.361E-04,3215.55,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.92161,5.340E-04,3215.64,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.92888,5.319E-04,3215.73,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.93614,5.299E-04,3215.81,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.94124,5.285E-04,3215.87,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.94502,5.274E-04,3215.92,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.94880,5.264E-04,3215.96,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.95257,5.253E-04,3216.00,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.95635,5.243E-04,3216.05,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.96013,5.233E-04,3216.09,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.96694,5.215E-04,3216.17,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.97375,5.197E-04,3216.24,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.98056,5.179E-04,3216.32,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.98738,5.161E-04,3216.39,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.99419,5.144E-04,3216.47,,, +,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1.00000,5.126E-04,3216.54,,, From 0c869d6a7a203dff37ee07634b5bd41f74fd8d0e Mon Sep 17 00:00:00 2001 From: Chandan Paul Date: Thu, 15 Aug 2024 13:49:21 -0400 Subject: [PATCH 3/3] FDS Verification: Minor correction --- .../FDS_Verification_Guide.tex | 4 +-- .../Chemical_Mechanisms/README.md | 29 ++++++++----------- 2 files changed, 14 insertions(+), 19 deletions(-) diff --git a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex index 3be9c239a48..3bead3055df 100644 --- a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex +++ b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex @@ -3865,9 +3865,9 @@ \section{Ignition Delay verification with Cantera (\textct{ignition\_delay})} \label{fig:ign_delay_nHeptane_Chalmers_phi_1.0} \end{figure} -\section{Mixture Fraction (\textct{burke\_schumann})}{} +\section{Mixture Fraction (\textct{burke\_schumann})} \label{Mix_Frac} -\label{burke_schumann_spec} +\label{burke_schumann_spec} \label{burke_schumann_temp} For simple one-step reactions of the form F + O $\rightarrow$ P, there is an optional output quantity called the mixture fraction. To test that this output is correctly implemented we consider a set of methane-air mixtures in a test chamber that span the entire range of equivalence ratio. The complete combustion of methane is given by: diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/README.md b/Utilities/Input_Libraries/Chemical_Mechanisms/README.md index c53bc97076d..227ecb91d07 100644 --- a/Utilities/Input_Libraries/Chemical_Mechanisms/README.md +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/README.md @@ -1,22 +1,17 @@ -## Generating Cantera input files +## Library of Chemical Mechanism files -This folder provide following detailed chemical mechanisms: +### **Methane (CH4):** +* **GRIMech (53 Species, 325 Reactions)**:G.P.Smith,D.M.Golden,M.Frenklach,N.W.Moriarty,B.Eiteneer,M.Goldenberg,C.T.Bowman, R. K. Hanson, S. Song, W. C. Gardiner Jr., V. V. Lissianski, and Z. Qin. Gri-mech 3.0. 1999 [link](http://combustion.berkeley.edu/gri-mech/version30/text30.html) +* **Tiangfeng Lu (30 Species, 184 Reactions)**:A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with no chemistry. Combustion and Flame, 154(4):761–774, 2008 [doi](https://doi.org/10.1016/j.combustflame.2008.04.025) +* **Smooke (20 Species, 25 Reactions)**: Mitchell D. Smooke and V. Giovangigli. Simplified transport and reduced chemistry models of pre- mixed and nonpremixed combustion. In Modeling in Combustion Science, pages 79–106, Berlin, Heidelberg, 1995. Springer Berlin Heidelberg [doi](http://dx.doi.org/10.1007%2F3-540-59224-5_7) -Methane (CH4): -> GRIMech (53 Species, 325 Reactions):G.P.Smith,D.M.Golden,M.Frenklach,N.W.Moriarty,B.Eiteneer,M.Goldenberg,C.T.Bowman, R. K. Hanson, S. Song, W. C. Gardiner Jr., V. V. Lissianski, and Z. Qin. Gri-mech 3.0. 1999 [link](http://combustion.berkeley.edu/gri-mech/version30/text30.html) -> Tiangfeng Lu (30 Species, 184 Reactions):A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with no chemistry. Combustion and Flame, 154(4):761–774, 2008 [doi] (https://doi.org/10.1016/j.combustflame.2008.04.025) -> Smooke (20 Species, 25 Reactions) : Mitchell D. Smooke and V. Giovangigli. Simplified transport and reduced chemistry models of pre- mixed and nonpremixed combustion. In Modeling in Combustion Science, pages 79–106, Berlin, Heidelberg, 1995. Springer Berlin Heidelberg [doi] (http://dx.doi.org/10.1007%2F3-540-59224-5_7) - -Ethylene (C2H4): -> Tianfeng Lu (32 Species, 206 Reactions) :Zhaoyu Luo, Chun Sang Yoo, Edward S. Richardson, Jacqueline H. Chen, Chung K. Law, and Tian- feng Lu. Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow. Combustion and Flame, 159(1):265–274, 2012 [doi](https://doi.org/10.1016/j.combustflame.2011.05.023) - -Propane (C3H8): -> Univ. of Southern California - USC (70 Species, 463 Reactions) : Zhiwei Qin, Vitali V. Lissianski, Huixing Yang, William C. Gardiner, Scott G. Davis, and Hai Wang. Combustion chemistry of propane: A case study of detailed reaction mechanism optimization. Pro- ceedings of the Combustion Institute, 28(2):1663–1669, 2000. [doi] (https://doi.org/10.1016/S0082-0784(00)80565-2) -> Z66 (24 Species, 66 Reactions) :N. Zettervall, K. Nordin-Bates, E.J.K. Nilsson, and C. Fureby. Large eddy simulation of a premixed bluff body stabilized flame using global and skeletal reaction mechanisms. Combustion and Flame, 179:1–22, 2017. [doi] (https://doi.org/10.1016/j.combustflame.2016.12.007) - - -nHeptane (nC7H16): -> Chalmers (42 Species, 168 Reactions): Feng Tao, Rolf Reitz, and D. Foster. Revisit of diesel reference fuel (n-heptane) mechanism applied to multidimensional diesel ignition and combustion simulations. In Seventeenth International Multi- dimensional Engine Modeling User’s Group Meeting at the SAE Congress, April 15, 2007, Detroit, Michigan, 2007 +### **Ethylene (C2H4)**: +* **Tianfeng Lu (32 Species, 206 Reactions)**:Zhaoyu Luo, Chun Sang Yoo, Edward S. Richardson, Jacqueline H. Chen, Chung K. Law, and Tian- feng Lu. Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow. Combustion and Flame, 159(1):265–274, 2012 [doi](https://doi.org/10.1016/j.combustflame.2011.05.023) +### **Propane (C3H8)**: +* **Univ. of Southern California - USC (70 Species, 463 Reactions)**: Zhiwei Qin, Vitali V. Lissianski, Huixing Yang, William C. Gardiner, Scott G. Davis, and Hai Wang. Combustion chemistry of propane: A case study of detailed reaction mechanism optimization. Pro- ceedings of the Combustion Institute, 28(2):1663–1669, 2000. [doi](https://doi.org/10.1016/S0082-0784(00)80565-2) +* **Z66 (24 Species, 66 Reactions)**:N. Zettervall, K. Nordin-Bates, E.J.K. Nilsson, and C. Fureby. Large eddy simulation of a premixed bluff body stabilized flame using global and skeletal reaction mechanisms. Combustion and Flame, 179:1–22, 2017. [doi](https://doi.org/10.1016/j.combustflame.2016.12.007) +### **nHeptane (nC7H16)**: +* **Chalmers (42 Species, 168 Reactions)**: Feng Tao, Rolf Reitz, and D. Foster. Revisit of diesel reference fuel (n-heptane) mechanism applied to multidimensional diesel ignition and combustion simulations. In Seventeenth International Multi- dimensional Engine Modeling User’s Group Meeting at the SAE Congress, April 15, 2007, Detroit, Michigan, 2007