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FDS Verification: Add six additional mechanisms to the Verification guide.
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67 changes: 67 additions & 0 deletions Manuals/Bibliography/FDS_general.bib
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Expand Up @@ -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},
}

119 changes: 88 additions & 31 deletions Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex
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Expand Up @@ -3758,55 +3758,112 @@ \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})}
\label{Mix_Frac}
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