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CusiniMCusiniM
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Add Forge system
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‎src/CMakeLists.txt‎

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@@ -3,8 +3,9 @@ set( hpcReact_headers
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common/macros.hpp
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common/CArrayWrapper.hpp
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reactions/exampleSystems/BulkGeneric.hpp
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reactions/geochemistry/GeochemicalSystems.hpp
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reactions/geochemistry/Carbonate.hpp
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reactions/geochemistry/Forge.hpp
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reactions/geochemistry/GeochemicalSystems.hpp
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reactions/geochemistry/Ultramafics.hpp
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reactions/massActions/MassActions.hpp
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reactions/reactionsSystems/EquilibriumReactions.hpp

‎src/reactions/geochemistry/Forge.hpp‎

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#pragma once
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#include "../reactionsSystems/Parameters.hpp"
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namespace hpcReact
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{
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namespace geochemistry
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{
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namespace forge
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{
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// Stoichiometric matrix [13 reactions × 23 species]
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// Columns 0–12: secondary species (must be -1 on diagonal)
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// Columns 13–22: primary species
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constexpr CArrayWrapper< double, 19, 26 > soichMatrix =
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{// CaCO₃ CaHCO₃⁺ CaSO₄ CaCl⁺ CaCl₂ MgHCO₃⁺ MgCO₃ MgCl⁺ CO₂(aq) HSO₄⁻ KHSO₄ HSiO₃⁻ NaHSilO₃ NaCl KCl KSO₄⁻ | H⁺ Ca²⁺ Mg²⁺ Na⁺ K⁺ Al³⁺ HCO₃⁻ SO₄²⁻ Cl⁻ SiO₂(aq)
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{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
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{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
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{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
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{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
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{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0 }, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻
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{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
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{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgCO₃(aq) + H⁺⇌ Mg²⁺ + HCO₃⁻
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{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0 }, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0 }, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0 }, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1 }, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 1 }, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0 }, // NaCl ⇌ Na⁺ + Cl⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0 }, // KCl ⇌ K⁺ + Cl⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 1, 1, 0, 0, 0, 2, 0, 0, 0 }, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 0, 1, 1, 0, 0, 0, 3 }, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
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{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 1, 0, 1, 0, 1, 0, 3 } // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
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};
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constexpr CArrayWrapper< double, 19 > equilibriumConstants =
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{
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5.9636, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
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-1.4181, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
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-2.5111, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
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0.3811, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
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0.3811, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
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-1.4355, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
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-6.5632, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
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-0.1820, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
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-6.3882, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
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-3.0020, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
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-2.2935, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
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-9.0844, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
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-7.8291, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
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0.4730, // NaCl ⇌ Na⁺ + Cl⁻
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0.9240, // KCl ⇌ K⁺ + Cl⁻
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-1.1946, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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0.0944, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
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-1.8683, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
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0.2236 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
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};
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constexpr CArrayWrapper< double, 19 > fwRateConstant =
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{
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0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
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0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
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0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
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0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
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0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
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0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
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0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
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0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
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0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
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0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
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0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
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0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
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0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
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0.0, // NaCl ⇌ Na⁺ + Cl⁻
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0.0, // KCl ⇌ K⁺ + Cl⁻
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0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
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1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
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1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
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};
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constexpr CArrayWrapper< double, 19 > reverseRateConstant =
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{
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0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
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0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
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0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
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0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
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0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
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0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
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0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
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0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
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0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
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0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
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0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
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0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
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0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
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0.0, // NaCl ⇌ Na⁺ + Cl⁻
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0.0, // KCl ⇌ K⁺ + Cl⁻
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0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
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1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
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1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
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};
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}
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using forgeSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 26, 19, 16 >;
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constexpr forgeSystemType forgeSystem( forge::soichMatrix, forge::equilibriumConstants, forge::fwRateConstant, forge::reverseRateConstant );
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}
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}

‎src/reactions/geochemistry/GeochemicalSystems.hpp‎

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#include "Carbonate.hpp"
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#include "Ultramafics.hpp"
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#include "Forge.hpp"
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namespace hpcReact
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{
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{
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using systemTypes = std::variant< ultramaficSystemType,
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carbonateSystemType,
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carbonateSystemAllEquilibriumType >;
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carbonateSystemAllEquilibriumType,
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forgeSystemType >;
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} // namespace geochemistry
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} // namespace hpcReact

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