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Implement mixed ultramafic system with serpentinization rxn
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‎src/reactions/bulkGeneric/ParametersPredefined.hpp‎

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@@ -144,6 +144,118 @@ constexpr CArrayWrapper<double, 11> reverseRates =
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constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( stoichMatrix, equilibriumConstants, forwardRates, reverseRates );
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constexpr carbonateSystemType carbonateSystem( stoichMatrix, equilibriumConstants, forwardRates, reverseRates );
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// ################################## Ultramafic rxn set ##################################
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//using ultramaficSystemAllKineticType = MixedReactionsParameters< double, int, int, 25, 21, 0 >;
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//using ultramaficSystemAllEquilibriumType = MixedReactionsParameters< double, int, int, 25, 21, 21 >;
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using ultramaficSystemType = MixedReactionsParameters< double, int, int, 25, 21, 16 >;
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constexpr CArrayWrapper<double, 21, 25> stoichMatrix =
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{ // OH- CO2(aq) CO3-- Mg2OH+++ Mg4(OH)++++ MgOH+ Mg2CO3++ MgCO3(aq) MgHCO3+ Mg(H3SiO4)2 MgH2SiO4 MgH3SiO4+ H2SiO4-- H3SiO4- H4(H2SiO4)---- H6(H2SiO4)-- Mg2SiO4 MgCO3 SiO2 Mg3Si2O5(OH)4 Mg(OH)2 H+ HCO3- Mg++ SiO2(aq)
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{ -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 }, // OH- + H+ = H2O
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{ 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 }, // CO2(aq) + H2O = HCO3- + H+
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{ 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 0 }, // CO3-- + H+ = HCO3-
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{ 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 2 0 }, // Mg2OH+++ + H+ = 2Mg++ + H2O
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{ 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4 0 4 0 }, // Mg4(OH)++++ + 4H+ = 4Mg++ + 4H2O
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{ 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 0 }, // MgOH+ + H+ = Mg++ + H2O
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{ 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 2 0 }, // Mg2CO3++ + H+ = 2Mg++ + HCO3-
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{ 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 }, // MgCO3 + H+ = Mg++ + HCO3-
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{ 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 }, // MgHCO3+ = Mg++ + HCO3-
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{ 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -2 0 1 1 }, // Mg(H3SiO4)2 + 2H+ = Mg++ + SiO2(aq) + 4H2O
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{ 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -2 0 1 1 }, // MgH2SiO4 + 2H+ = Mg++ + SiO2(aq) + 2H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 1 1 }, // MgH3SiO4+ + H+ = Mg++ + SiO2(aq) + 2H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -2 0 0 1 }, // H2SiO4-- + 2H+ = SiO2(aq) + 2H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 1 }, // H3SiO4- + H+ = SiO2(aq) + 2H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -4 0 0 4 }, // H4(H2SiO4)---- + 4H+ = 4SiO2(aq) + 8H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -2 0 0 4 }, // H6(H2SiO4)-- + 2H+ = 4SiO2 + 8H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -4 0 2 1 }, // Mg2SiO4 + 4H+ = 2Mg++ + SiO2(aq) + 2H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 1 1 0 }, // MgCO3 + H+ = Mg++ + HCO3-
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 }, // SiO2 = SiO2(aq)
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -6 0 3 2 }, // Mg3Si2O5(OH)4 + 6H+ = 3Mg++ + 2SiO2(aq) + 5H2O
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{ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -2 0 1 0 } // Mg(OH)2 + 2H+ = Mg++ + 2H2O
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};
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// 2Mg2SiO4 + 3H2O → Mg3Si2O5(OH)4 + Mg(OH)2 Serpentinization reaction
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constexpr CArrayWrapper<double, 21> equilibriumConstants =
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{
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9.89E+13, // OH- + H+ = H2O
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4.42E-07, // CO2(aq) + H2O = HCO3- + H+
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2.23E+10, // CO3-- + H+ = HCO3-
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2.32E+13, // Mg2OH+++ + H+ = 2Mg++ + H2O
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4.47E+39, // Mg4(OH)++++ + 4H+ = 4Mg++ + 4H2O
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6.18E+11, // MgOH+ + H+ = Mg++ + H2O
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7.66E+06, // Mg2CO3++ + H+ = 2Mg++ + HCO3-
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2.67E+07, // MgCO3 + H+ = Mg++ + HCO3-
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9.77E-02, // MgHCO3+ = Mg++ + HCO3-
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3.45E+14, // Mg(H3SiO4)2 + 2H+ = Mg++ + SiO2(aq) + 4H2O
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9.49E+16, // MgH2SiO4 + 2H+ = Mg++ + SiO2(aq) + 2H2O
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1.96E+08, // MgH3SiO4+ + H+ = Mg++ + SiO2(aq) + 2H2O
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8.08E+22, // H2SiO4-- + 2H+ = SiO2(aq) + 2H2O
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6.44E+09, // H3SiO4- + H+ = SiO2(aq) + 2H2O
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5.39E+35, // H4(H2SiO4)---- + 4H+ = 4SiO2(aq) + 8H2O
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2.72E+13, // H6(H2SiO4)-- + 2H+ = 4SiO2 + 8H2O
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1.40E+28, // Mg2SiO4 + 4H+ = 2Mg++ + SiO2(aq) + 2H2O
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2.73E+02, // MgCO3 + H+ = Mg++ + HCO3-
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1.93E-03, // SiO2 = SiO2(aq)
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3.54E+31, // Mg3Si2O5(OH)4 + 6H+ = 3Mg++ + 2SiO2(aq) + 5H2O
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2.75E+16 // Mg(OH)2 + 2H+ = Mg++ + 2H2O
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};
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constexpr CArrayWrapper<double, 21> forwardRates =
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{
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1.00E+10, // OH- + H+ = H2O
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1.00E+10, // CO2(aq) + H2O = HCO3- + H+
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1.00E+10, // CO3-- + H+ = HCO3-
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1.00E+10, // Mg2OH+++ + H+ = 2Mg++ + H2O
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1.00E+10, // Mg4(OH)++++ + 4H+ = 4Mg++ + 4H2O
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1.00E+10, // MgOH+ + H+ = Mg++ + H2O
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1.00E+10, // Mg2CO3++ + H+ = 2Mg++ + HCO3-
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1.00E+10, // MgCO3 + H+ = Mg++ + HCO3-
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1.00E+10, // MgHCO3+ = Mg++ + HCO3-
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1.00E+10, // Mg(H3SiO4)2 + 2H+ = Mg++ + SiO2(aq) + 4H2O
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1.00E+10, // MgH2SiO4 + 2H+ = Mg++ + SiO2(aq) + 2H2O
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1.00E+10, // MgH3SiO4+ + H+ = Mg++ + SiO2(aq) + 2H2O
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1.00E+10, // H2SiO4-- + 2H+ = SiO2(aq) + 2H2O
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1.00E+10, // H3SiO4- + H+ = SiO2(aq) + 2H2O
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1.00E+10, // H4(H2SiO4)---- + 4H+ = 4SiO2(aq) + 8H2O
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1.00E+10, // H6(H2SiO4)-- + 2H+ = 4SiO2 + 8H2O
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2.29E-11, // Mg2SiO4 + 4H+ = 2Mg++ + SiO2(aq) + 2H2O
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4.57E-10, // MgCO3 + H+ = Mg++ + HCO3-
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1.70E-13, // SiO2 = SiO2(aq)
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1.00E-12, // Mg3Si2O5(OH)4 + 6H+ = 3Mg++ + 2SiO2(aq) + 5H2O
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5.75E-09 // Mg(OH)2 + 2H+ = Mg++ + 2H2O
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};
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constexpr CArrayWrapper<double, 21> reverseRates =
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{
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1.00E+10, // OH- + H+ = H2O
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1.00E+10, // CO2(aq) + H2O = HCO3- + H+
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1.00E+10, // CO3-- + H+ = HCO3-
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1.00E+10, // Mg2OH+++ + H+ = 2Mg++ + H2O
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1.00E+10, // Mg4(OH)++++ + 4H+ = 4Mg++ + 4H2O
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1.00E+10, // MgOH+ + H+ = Mg++ + H2O
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1.00E+10, // Mg2CO3++ + H+ = 2Mg++ + HCO3-
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1.00E+10, // MgCO3 + H+ = Mg++ + HCO3-
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1.00E+10, // MgHCO3+ = Mg++ + HCO3-
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1.00E+10, // Mg(H3SiO4)2 + 2H+ = Mg++ + SiO2(aq) + 4H2O
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1.00E+10, // MgH2SiO4 + 2H+ = Mg++ + SiO2(aq) + 2H2O
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1.00E+10, // MgH3SiO4+ + H+ = Mg++ + SiO2(aq) + 2H2O
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1.00E+10, // H2SiO4-- + 2H+ = SiO2(aq) + 2H2O
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1.00E+10, // H3SiO4- + H+ = SiO2(aq) + 2H2O
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1.00E+10, // H4(H2SiO4)---- + 4H+ = 4SiO2(aq) + 8H2O
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1.00E+10, // H6(H2SiO4)-- + 2H+ = 4SiO2 + 8H2O
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1.65E-39, // Mg2SiO4 + 4H+ = 2Mg++ + SiO2(aq) + 2H2O
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1.67E-12, // MgCO3 + H+ = Mg++ + HCO3-
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8.78E-11, // SiO2 = SiO2(aq)
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2.83E-44, // Mg3Si2O5(OH)4 + 6H+ = 3Mg++ + 2SiO2(aq) + 5H2O
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2.10E-25 // Mg(OH)2 + 2H+ = Mg++ + 2H2O
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};
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//constexpr ultramaficSystemAllKineticType ultramaficSystemAllKinetic( stoichMatrix, equilibriumConstants, forwardRates, reverseRates );
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//constexpr ultramaficSystemAllEquilibriumType ultramaficSystemAllEquilibrium( stoichMatrix, equilibriumConstants, forwardRates, reverseRates );
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constexpr ultramaficSystemType ultramaficSystem( stoichMatrix, equilibriumConstants, forwardRates, reverseRates );
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// *****UNCRUSTIFY-ON******
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} // namespace bulkGeneric
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} // namespace hpcReact

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