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Updated the forge experiment chemical system #16

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4a7a310
feat: updated the forge experiment chemical system using the data pre…
azibitsker Nov 25, 2025
3aac5c6
Added a unit test for the FORGE reaction system, currently just to te…
azibitsker Dec 3, 2025
181359f
Updated reaction constans (EQ and kb) to use molarity-based units unt…
azibitsker Dec 12, 2025
0672f1c
Fixed bug in stoicheometry coeff in the last kinetic reaction and upd…
azibitsker Dec 12, 2025
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143 changes: 84 additions & 59 deletions src/reactions/geochemistry/Forge.hpp
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Expand Up @@ -22,57 +22,67 @@ namespace geochemistry
namespace forge
{

// Stoichiometric matrix [13 reactions × 23 species]
// Columns 0–12: secondary species (must be -1 on diagonal)
// Columns 13–22: primary species
constexpr CArrayWrapper< double, 19, 26 > soichMatrix =
{// 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)
{ -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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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)
{ 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)
{ 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⁻
{ 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⁻
{ 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⁻
{ 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⁻
{ 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)
{ 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)
// Stoichiometric matrix [24 reactions × 29 species]
// Columns 1–19: secondary species (must be -1 on diagonal)
// Columns 20–29: primary species
constexpr CArrayWrapper< double, 24, 29 > stoichMatrix =
{// CaCO₃ CaHCO₃⁺ CaSO₄ CaCl⁺ CaCl₂ MgHCO₃⁺ MgCO₃ MgCl⁺ CO₂(aq) HSO₄⁻ KHSO₄ HSiO₃⁻ NaHSilO₃ NaCl KCl KSO₄⁻ AlOH²⁺ Al(OH)₂ OH⁻ | H⁺ Ca²⁺ Mg²⁺ Na⁺ K⁺ Al³⁺ HCO₃⁻ SO₄²⁻ Cl⁻ SiO₂(aq)
{ -1, 0, 0, 0, 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⁻
{ 0, -1, 0, 0, 0, 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⁻
{ 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, 1, 0 }, // CaSO₄(aq) ⇌ Ca²⁺ + SO₄²⁻
{ 0, 0, 0, -1, 0, 0, 0, 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⁻
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0 }, // CaCl₂(aq) ⇌ Ca²⁺ + 2Cl⁻
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgCO₃(aq) + H⁺⇌ Mg²⁺ + HCO₃⁻
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0 }, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
{ 0, 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, 0, 0 }, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0 }, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KHSO₄(aq) ⇌ H⁺ + K⁺ + SO₄²⁻
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1 }, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 1 }, // NaHSiO₃(aq) ⇌ H⁺ + Na⁺ + SiO₂(aq)
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0 }, // NaCl(aq) ⇌ Na⁺ + Cl⁻
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0 }, // KCl(aq) ⇌ K⁺ + Cl⁻
{ 0, 0, 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, 0, 0 }, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0 }, // AlOH²⁺ + H⁺ ⇌ Al³⁺ + H₂O
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, -2, 0, 0, 0, 0, 1, 0, 0, 0, 0 }, // Al(OH)₂⁺ + 2H⁺ ⇌ Al³⁺ + 2H₂O
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0 }, // OH⁻ + H⁺ ⇌ H₂O
{ 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, 1 }, // SiO2(s) ⇌ SiO2(aq)
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10, 0, 3, 0, 1, 1, 0, 0, 0, 3 }, // KAlMg3Si3O10(OH)2(s) + 10H+ ⇌ Al3+ + K+ + 3Mg2+ + 3SiO2(aq) + 6H2O
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8, 1, 0, 0, 0, 2, 0, 0, 0, 2 }, // CaAl2(SiO4)2(s) + 8H+ ⇌ Ca2+ + 2 Al3+ + 2 SiO2(aq) + 4H2O
{ 0, 0, 0, 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 }, // KAlSi3O8(s) + 4H+ ⇌ Al3+ + K+ + 3 SiO2 + 2H2O
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6, 0, 0, 0, 0, 2, 0, 0, 0, 2 } // Al2Si2O5(OH)4(s) + 6H+ ⇌ 2Al3+ + 2 SiO2 + 5H2O
};

// Must convert these. They should not be the log.
constexpr CArrayWrapper< double, 19 > equilibriumConstants =
constexpr CArrayWrapper< double, 24 > equilibriumConstants =
{
5.9636, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
-1.4181, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
-2.5111, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
0.3811, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
0.3811, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
-1.4355, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
-6.5632, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
-0.1820, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
-6.3882, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
-3.0020, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
-2.2935, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
-9.0844, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
-7.8291, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
0.4730, // NaCl ⇌ Na⁺ + Cl⁻
0.9240, // KCl ⇌ K⁺ + Cl⁻
-1.1946, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
0.0944, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
-1.8683, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
0.2236 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
104351.8133, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
3.9739, //3.98107E-03, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
0.3685, //3.6915E-04, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
292.4726, //0.2930 // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
1.2236e+05, //0.1228 // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
3.7932, //0.0038 // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
7.4559E+05, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
72.4693, //0.0726 // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
6.3434e-05, //6.3548E-08 // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
0.0340, //3.4017E-05, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
36.9347, //3.7068E-05, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
6.8964e+11, // 6.9088E+08, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
4.5356e+13, //4.5520E+07, // NaHSiO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
805.2479, //0.8067, // NaCl ⇌ Na⁺ + Cl⁻
1.6368e+03, //1.6398, // KCl ⇌ K⁺ + Cl⁻
12.0782, //0.0121, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
0.0147, //14.6994, // AlOH²⁺ + H⁺ ⇌ Al³⁺ + H₂O
0.0039, //3.8530E+03, // Al(OH)₂⁺ + 2H⁺ ⇌ Al³⁺ + 2H₂O
1.9282e+05, //1.9213E+11, // OH⁻ + H⁺ ⇌ H₂O
0.0036, // SiO2(s) ⇌ SiO2(aq)
6.6130E+15, // KAlMg3Si3O10(OH)2(s) + 10H+ ⇌ Al3+ + K+ + 3Mg2+ + 3SiO2(aq) + 6H2O
1.3047E+05, // CaAl2(SiO4)2(s) + 8H+ ⇌ Ca2+ + 2 Al3+ + 2 SiO2(aq) + 4H2O
1.7669E-04, // KAlSi3O8(s) + 4H+ ⇌ Al3+ + K+ + 3 SiO2 + 2H2O
3.1463E-05 // Al2Si2O5(OH)4(s) + 6H+ ⇌ 2Al3+ + 2 SiO2 + 5H2O
};

constexpr CArrayWrapper< double, 19 > fwRateConstant =
constexpr CArrayWrapper< double, 24 > fwRateConstant =
{
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
Expand All @@ -90,13 +100,18 @@ constexpr CArrayWrapper< double, 19 > fwRateConstant =
0.0, // NaCl ⇌ Na⁺ + Cl⁻
0.0, // KCl ⇌ K⁺ + Cl⁻
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
0.0, // AlOH²⁺ + H⁺ ⇌ Al³⁺ + H₂O
0.0, // Al(OH)₂⁺ + 2H⁺ ⇌ Al³⁺ + 2H₂O
0.0, // OH⁻ + H⁺ ⇌ H₂O
2.7043E-08, // SiO2(s) ⇌ SiO2(aq)
3.0145E-11, // KAlMg3Si3O10(OH)2(s) + 10H+ ⇌ Al3+ + K+ + 3Mg2+ + 3SiO2(aq) + 6H2O
1.0801E-08, // CaAl2(SiO4)2(s) + 8H+ ⇌ Ca2+ + 2 Al3+ + 2 SiO2(aq) + 4H2O
1.1283e-10, // KAlSi3O8(s) + 4H+ ⇌ Al3+ + K+ + 3 SiO2 + 2H2O
1.8137e-12 // Al2Si2O5(OH)4(s) + 6H+ ⇌ 2Al3+ + 2 SiO2 + 5H2O
};


constexpr CArrayWrapper< double, 19 > reverseRateConstant =
constexpr CArrayWrapper< double, 24 > reverseRateConstant =
{
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
Expand All @@ -114,12 +129,17 @@ constexpr CArrayWrapper< double, 19 > reverseRateConstant =
0.0, // NaCl ⇌ Na⁺ + Cl⁻
0.0, // KCl ⇌ K⁺ + Cl⁻
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
0.0, // AlOH²⁺ + H⁺ ⇌ Al³⁺ + H₂O
0.0, // Al(OH)₂⁺ + 2H⁺ ⇌ Al³⁺ + 2H₂O
0.0, // OH⁻ + H⁺ ⇌ H₂O
7.4240e-09, //7.5119E-06, // SiO2(s) ⇌ SiO2(aq)
4.5420e-21, //4.5584E-27, // KAlMg3Si3O10(OH)2(s) + 10H+ ⇌ Al3+ + K+ + 3Mg2+ + 3SiO2(aq) + 6H2O
8.2341e-05, //8.2785E-14, // CaAl2(SiO4)2(s) + 8H+ ⇌ Ca2+ + 2 Al3+ + 2 SiO2(aq) + 4H2O
6.3975e-10, //6.3858E-07, // KAlSi3O8(s) + 4H+ ⇌ Al3+ + K+ + 3 SiO2 + 2H2O
0.0574 //5.7645E-08 // Al2Si2O5(OH)4(s) + 6H+ ⇌ 2Al3+ + 2 SiO2 + 5H2O
};

constexpr CArrayWrapper< int, 19 > mobileSpeciesFlag =
constexpr CArrayWrapper< int, 24 > mobileSpeciesFlag =
{
1, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
1, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
Expand All @@ -137,19 +157,24 @@ constexpr CArrayWrapper< int, 19 > mobileSpeciesFlag =
1, // NaCl ⇌ Na⁺ + Cl⁻
1, // KCl ⇌ K⁺ + Cl⁻
1, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
1, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
1, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
1 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
1, // AlOH²⁺ + H⁺ ⇌ Al³⁺ + H₂O
1, // Al(OH)₂⁺ + 2H⁺ ⇌ Al³⁺ + 2H₂O
1, // OH⁻ + H⁺ ⇌ H₂O
1, // SiO2(s) ⇌ SiO2(aq)
1, // KAlMg3Si3O10(OH)2(s) + 10H+ ⇌ Al3+ + K+ + 3Mg2+ + 3SiO2(aq) + 6H2O
1, // CaAl2(SiO4)2(s) + 8H+ ⇌ Ca2+ + 2 Al3+ + 2 SiO2(aq) + 4H2O
1, // KAlSi3O8(s) + 4H+ ⇌ Al3+ + K+ + 3 SiO2 + 2H2O
1 // Al2Si2O5(OH)4(s) + 6H+ ⇌ Al3+ + 2 SiO2 + 5H2O
};

}

using forgeSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 26, 19, 16 >;
using forgeSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 29, 24, 19 >;


constexpr forgeSystemType forgeSystem( forge::soichMatrix, forge::equilibriumConstants, forge::fwRateConstant, forge::reverseRateConstant, forge::mobileSpeciesFlag );
constexpr forgeSystemType forgeSystem( forge::stoichMatrix, forge::equilibriumConstants, forge::fwRateConstant, forge::reverseRateConstant, forge::mobileSpeciesFlag );


// *****UNCRUSTIFY-ON******
}
}
}
4 changes: 2 additions & 2 deletions src/reactions/geochemistry/GeochemicalSystems.hpp
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Expand Up @@ -22,9 +22,9 @@ namespace hpcReact

namespace geochemistry
{
using systemTypes = std::variant< ultramaficSystemType,
carbonateSystemType,
using systemTypes = std::variant< carbonateSystemType,
carbonateSystemAllEquilibriumType,
ultramaficSystemType,
forgeSystemType >;

} // namespace geochemistry
Expand Down
1 change: 1 addition & 0 deletions src/reactions/geochemistry/unitTests/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@ set( testSourceFiles
testGeochemicalEquilibriumReactions.cpp
testGeochemicalKineticReactions.cpp
testGeochemicalMixedReactions.cpp
testForgeReactions.cpp
)

set( dependencyList hpcReact gtest )
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