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Forge.hpp
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180 lines (164 loc) · 12.3 KB
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/*
* ------------------------------------------------------------------------------------------------------------
* SPDX-License-Identifier: (BSD-3-Clause)
*
* Copyright (c) 2025- Lawrence Livermore National Security LLC
* All rights reserved
*
* See top level LICENSE files for details.
* ------------------------------------------------------------------------------------------------------------
*/
#pragma once
#include "../reactionsSystems/Parameters.hpp"
namespace hpcReact
{
namespace geochemistry
{
// *****UNCRUSTIFY-OFF******
namespace forge
{
// 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, 24 > equilibriumConstants =
{
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, 24 > fwRateConstant =
{
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
0.0, // NaCl ⇌ Na⁺ + Cl⁻
0.0, // KCl ⇌ K⁺ + Cl⁻
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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, 24 > reverseRateConstant =
{
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
0.0, // NaCl ⇌ Na⁺ + Cl⁻
0.0, // KCl ⇌ K⁺ + Cl⁻
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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, 24 > mobileSpeciesFlag =
{
1, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
1, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
1, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
1, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
1, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
1, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
1, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
1, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
1, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
1, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
1, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
1, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
1, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
1, // NaCl ⇌ Na⁺ + Cl⁻
1, // KCl ⇌ K⁺ + Cl⁻
1, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
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, 29, 24, 19 >;
constexpr forgeSystemType forgeSystem( forge::stoichMatrix, forge::equilibriumConstants, forge::fwRateConstant, forge::reverseRateConstant, forge::mobileSpeciesFlag );
// *****UNCRUSTIFY-ON******
}
}