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- Added frac_M_vol, frac_F_vol and frac_S_vol output for MAGEMin_C - Corrected wrong set of W's for spinel in the metapelite and metapelite extended database - Added molar mass of CO2 for MAGEMin_C (which was leading to failed mpe bulk loading in the App)
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| name = "MAGEMin_C" | ||
| uuid = "e5d170eb-415a-4524-987b-12f1bce1ddab" | ||
| authors = ["Boris Kaus <[email protected]> & Nicolas Riel <[email protected]>"] | ||
| version = "1.6.0" | ||
| version = "1.6.1" | ||
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| [deps] | ||
| BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf" | ||
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| #= | ||
| Test for Aqueous minimizer | ||
| =# | ||
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| species = ["H2O", "Al(OH)2+", "Al(OH)3@", "Al(OH)4-", "Al+3", "AlH3SiO4+2", "AlOH+2", "Ca+2", "CaHSiO3+", "CaOH+", "CaSiO3@", "HSiO3-", "K+", "KAlO2@", "KOH@", "Mg+2", "MgHSiO3+", "MgOH+", "MgSiO3@", "Na+", "NaAl(OH)4@", "NaHSiO3@", "NaOH@", "OH-", "SiO2@"] | ||
| G0s = [-378.991999, -1012.553295, -1405.559155, -1669.882646, -260.382070, -2061.778806, -641.559594, -536.589068, -1772.464205, -761.449349, -1705.193764, -1154.160844, -375.639412, -1280.307808, -585.973831, -400.958279, -1617.254393, -701.376817, -1567.329979, -350.424257, -2035.360551, -1485.410150, -563.302949, -179.482769, -970.840788] | ||
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| oxide_names = ["SiO2", "Al2O3", "CaO", "MgO", "FeO", "K2O", "Na2O", "TiO2", "O", "MnO", "H2O"] | ||
| gamma_pc = [-966.661516, -1766.267094, -808.803681, -688.195348, -369.432486, -936.439987, -876.096639, -1018.881760, -238.219822, -526.537851, -379.011475] | ||
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| matrix = [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 -0.5 0.0 1.0; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.5; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 2.0; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 -1.5 0.0 0.0; | ||
| 1.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 0.0 1.5; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.5; | ||
| 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0; | ||
| 1.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 -0.5 0.0 0.5; | ||
| 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 -0.5 0.0 0.5; | ||
| 1.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0; | ||
| 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.5; | ||
| 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 -0.5 0.0 0.0; | ||
| 0.0 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.0; | ||
| 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.5; | ||
| 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0; | ||
| 1.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -0.5 0.0 0.5; | ||
| 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -0.5 0.0 0.5; | ||
| 1.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0; | ||
| 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 -0.5 0.0 0.0; | ||
| 0.0 0.5 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 2.0; | ||
| 1.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5; | ||
| 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5; | ||
| 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.5; | ||
| 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0] | ||
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| # id_OHm = findfirst(species .== "OH-") | ||
| # id_H2O = findfirst(species .== "H2O") | ||
| # id_O2 = findfirst(oxide_names .== "O") | ||
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| # gO2 = gamma_pc[id_O2] | ||
| # gO = gO2/2.0 | ||
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| gH2 = G0s[id_H2O] - gO | ||
| gH = gH2/2.0 | ||
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| G_H2 = (G0s[id_H2O] - G0s[id_OHm]) |
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| # Aqueous species formulation, using Miron et al., 2017 database. | ||
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| ```math | ||
| G_{aq} = \sum_{i=1}^{n^{em}} n_i \mu_i | ||
| ``` | ||
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| where $n_i$ the molar fraction and $\mu_i$ is the chemical potential of the species $i$. | ||
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| ```math | ||
| \mu_i = G_i^0 + RT ln(\gamma_i m_i) | ||
| ``` | ||
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| where $m_i$ is the molal fraction (!?) | ||
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| And then develops into: | ||
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| ```math | ||
| \mu_i = G_i^0 + RT( ln(\gamma_i) + ln(m_i)) | ||
| ``` | ||
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| ```math | ||
| \mu_i = G_i^0 + RT( ln(\gamma_i) + ln(\frac{n_i}{n_{H2O} M_{H2O}})) | ||
| ``` | ||
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| ```math | ||
| \mu_i = G_i^0 + RT( ln(\gamma_i) + ln(\frac{n_i}{18.015 * n_{H2O}})) | ||
| ``` | ||
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| --- | ||
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| For solute (aqueous species, excluding water), and assuming $\gamma_i$ = 1 (for now) | ||
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| ```math | ||
| \mu_i = G_i^0 + RT ln(m_i) | ||
| ``` | ||
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| where | ||
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| ```math | ||
| m_i = \frac{n_i}{m_{H2O}} | ||
| ``` | ||
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| so here $n_i$ is again the molar fraction and $m_{H2O}$ is mass of water? Should it be water density? | ||
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| I could find the following definition: | ||
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| ```math | ||
| m_i = \frac{n_i}{n_{H2O} M_{H2O}} | ||
| ``` | ||
| and here $n_i$ is the molarity and $M_{H2O}$ is the Molar mass of water (18.015). However, here density of water like we discussed is not appearing, is that right? | ||
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| Should it simply be: | ||
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| ```math | ||
| m_i = \frac{n_i}{\rho_{H2O}} | ||
| ``` | ||
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| --- | ||
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| For solvant (water): | ||
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| ```math | ||
| \mu_{H2O} = G_{H2O }^0 + RT ln(\frac{1}{M_{H2O}}) | ||
| ``` | ||
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| !? |
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