Skip to content

Commit 91464ae

Browse files
jkgollajkgolla
committed
Resolve redundant aqueous carbonate secondary species and update affected unit tests
1 parent 453dbc6 commit 91464ae

File tree

5 files changed

+122
-136
lines changed

5 files changed

+122
-136
lines changed

‎src/reactions/geochemistry/Carbonate.hpp‎

Lines changed: 48 additions & 54 deletions
Original file line numberDiff line numberDiff line change
@@ -24,23 +24,21 @@ namespace geochemistry
2424
namespace carbonate
2525
{
2626

27-
constexpr CArrayWrapper<double, 11, 18> stoichMatrix =
28-
{ // OH- CO2 CO3-2 H2CO3 CaHCO3+ CaSO4 CaCl+ CaCl2 MgSO4 NaSO4- CaCO3 H+ HCO3- Ca+2 SO4-2 Cl- Mg+2 Na+
29-
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0 }, // OH- + H+ = H2O
30-
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // CO2 + H2O = H+ + HCO3-
31-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
32-
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // H2CO3 = H+ + HCO3-
33-
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0 }, // CaHCO3+ = Ca+2 + HCO3-
34-
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 }, // CaSO4 = Ca+2 + SO4-2
35-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
36-
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
37-
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 1, 0 }, // MgSO4 = Mg+2 + SO4-2
38-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1 }, // NaSO4- = Na+ + SO4-2
39-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, 0, 0 } // CaCO3(s) + H+ = Ca+2 + HCO3- (kinetic)
40-
// { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 0, 1, 0, 0, 0, 0 } // Ca(OH)2​(s) + 2H+ = Ca2+ + 2H2​O (kinetic)
27+
constexpr CArrayWrapper<double, 10, 17> stoichMatrix =
28+
{ // OH- CO2 CO3-2 CaHCO3+ CaSO4 CaCl+ CaCl2 MgSO4 NaSO4- CaCO3 H+ HCO3- Ca+2 SO4-2 Cl- Mg+2 Na+
29+
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0 }, // OH- + H+ = H2O
30+
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // CO2 + H2O = H+ + HCO3-
31+
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
32+
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0 }, // CaHCO3+ = Ca+2 + HCO3-
33+
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 }, // CaSO4 = Ca+2 + SO4-2
34+
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
35+
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
36+
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 1, 0 }, // MgSO4 = Mg+2 + SO4-2
37+
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1 }, // NaSO4- = Na+ + SO4-2
38+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, 0, 0 } // CaCO3(s) + H+ = Ca+2 + HCO3- (kinetic)
4139
};
4240

43-
constexpr CArrayWrapper<double, 11, 16> stoichMatrixNosolid =
41+
constexpr CArrayWrapper<double, 10, 16> stoichMatrixNosolid =
4442
{ // OH- CO2 CO3-2 CaHCO3+ CaSO4 CaCl+ CaCl2 MgSO4 NaSO4- H+ HCO3- Ca+2 SO4-2 Cl- Mg+2 Na+
4543
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0 }, // OH- + H+ = H2O
4644
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // CO2 + H2O = H+ + HCO3-
@@ -52,27 +50,24 @@ constexpr CArrayWrapper<double, 11, 16> stoichMatrixNosolid =
5250
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 1, 0 }, // MgSO4 = Mg+2 + SO4-2
5351
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 1, 0, 0, 1 }, // NaSO4- = Na+ + SO4-2
5452
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 1, 0, 0, 0, 0 } // CaCO3(s) + H+ = Ca+2 + HCO3- (kinetic)
55-
// { 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 0, 1, 0, 0, 0, 0 } // Ca(OH)2​(s) + 2H+ = Ca2+ + 2H2​O (kinetic)
5653
};
5754

58-
// C^{n+1} - C^n - r( C^{n+1} ) * dt = 0
5955
// thermodynamic constants derived from 'llnl.tdat' used by Geochemists' Workbench (originally from EQ36)
60-
constexpr CArrayWrapper<double, 11> equilibriumConstants =
56+
constexpr CArrayWrapper<double, 10> equilibriumConstants =
6157
{
62-
9.89E+13, // OH- + H+ = H2O
63-
4.42E-07, // CO2 + H2O = H+ + HCO3-
64-
2.21E+10, // CO3-2 + H+ = HCO3-
65-
6.00E-02, // CaHCO3+ = Ca+2 + HCO3-
66-
4.79E-03, // CaSO4 = Ca+2 + SO4-2
67-
2.00E-01, // CaCl+ = Ca+2 + Cl-
68-
3.98E+00, // CaCl2 = Ca+2 + 2Cl-
69-
5.92E-03, // MgSO4 = Mg+2 + SO4-2
70-
2.02E-01, // NaSO4- = Na+ + SO4-2
71-
5.16E+01 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
72-
// 1
73-
}; // Ca(OH)2​(s) + 2H+ = Ca2+ + 2H2​O (kinetic)
58+
9.89E+13, // OH- + H+ = H2O
59+
4.42E-07, // CO2 + H2O = H+ + HCO3-
60+
2.21E+10, // CO3-2 + H+ = HCO3-
61+
6.00E-02, // CaHCO3+ = Ca+2 + HCO3-
62+
4.79E-03, // CaSO4 = Ca+2 + SO4-2
63+
2.00E-01, // CaCl+ = Ca+2 + Cl-
64+
3.98E+00, // CaCl2 = Ca+2 + 2Cl-
65+
5.92E-03, // MgSO4 = Mg+2 + SO4-2
66+
2.02E-01, // NaSO4- = Na+ + SO4-2
67+
5.16E+01 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
68+
};
7469

75-
constexpr CArrayWrapper<double, 11> forwardRates =
70+
constexpr CArrayWrapper<double, 10> forwardRates =
7671
{
7772
1.4e11, // OH- + H+ = H2O
7873
0.039, // CO2 + H2O = H+ + HCO3-
@@ -83,32 +78,31 @@ constexpr CArrayWrapper<double, 11> forwardRates =
8378
1.0e7, // CaCl2 = Ca+2 + 2Cl-
8479
1.0e5, // MgSO4 = Mg+2 + SO4-2
8580
1.0e7, // NaSO4- = Na+ + SO4-2
86-
1.55E-06 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
87-
88-
// 1
89-
}; // Ca(OH)2​(s) + 2H+ = Ca2+ + 2H2​O (kinetic)
81+
1.55E-06 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
82+
};
9083

91-
constexpr CArrayWrapper<double, 11> reverseRates =
92-
{ 1.43E-03, // OH- + H+ = H2O
93-
8.92E+04, // CO2 + H2O = H+ + HCO3-
94-
4.67E-01, // CO3-2 + H+ = HCO3-
95-
1.85E+07, // CaHCO3+ = Ca+2 + HCO3-
96-
1.45E+07, // CaSO4 = Ca+2 + SO4-2
97-
2.14E+07, // CaCl+ = Ca+2 + Cl-
98-
2.51E+06, // CaCl2 = Ca+2 + 2Cl-
99-
2.69E+07, // MgSO4 = Mg+2 + SO4-2
100-
6.62E+07, // NaSO4- = Na+ + SO4-2
101-
3.00E-08 // CaCO3 + H+ = Ca+2 + HCO3-
102-
// 1 // Ca(OH)2​(s) + 2H+ = Ca2+ + 2H2​O (kinetic)
84+
constexpr CArrayWrapper<double, 10> reverseRates =
85+
{ 1.43E-03, // OH- + H+ = H2O
86+
8.92E+04, // CO2 + H2O = H+ + HCO3-
87+
4.67E-01, // CO3-2 + H+ = HCO3-
88+
1.85E+07, // CaHCO3+ = Ca+2 + HCO3-
89+
1.45E+07, // CaSO4 = Ca+2 + SO4-2
90+
2.14E+07, // CaCl+ = Ca+2 + Cl-
91+
2.51E+06, // CaCl2 = Ca+2 + 2Cl-
92+
2.69E+07, // MgSO4 = Mg+2 + SO4-2
93+
6.62E+07, // NaSO4- = Na+ + SO4-2
94+
3.00E-08 // CaCO3 + H+ = Ca+2 + HCO3-
10395
};
104-
}
105-
using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 18, 11, 0 >;
106-
using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 18, 11, 11 >;
107-
using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 16, 11, 10 >;
10896

109-
constexpr carbonateSystemAllKineticType carbonateSystemAllKinetic( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
110-
constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
111-
constexpr carbonateSystemType carbonateSystem( carbonate::stoichMatrixNosolid, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
97+
}
98+
99+
using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 0 >;
100+
using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 10 >;
101+
using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 16, 10, 9 >;
102+
103+
constexpr carbonateSystemAllKineticType carbonateSystemAllKinetic( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
104+
constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
105+
constexpr carbonateSystemType carbonateSystem( carbonate::stoichMatrixNosolid, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
112106

113107
// *****UNCRUSTIFY-ON******
114108
} // namespace geochemistry

‎src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp‎

Lines changed: 27 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -38,12 +38,12 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium )
3838
{
3939
using namespace hpcReact::geochemistry;
4040

41-
double const initialSpeciesConcentration[18] =
41+
double const initialSpeciesConcentration[17] =
4242
{
4343
1.0e-16, // OH-
4444
1.0e-16, // CO2
4545
1.0e-16, // CO3-2
46-
1.0e-16, // H2CO3
46+
//1.0e-16, // H2CO3
4747
1.0e-16, // CaHCO3+
4848
1.0e-16, // CaSO4
4949
1.0e-16, // CaCl+
@@ -60,25 +60,24 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium )
6060
1.09 // Na+1
6161
};
6262

63-
double const expectedSpeciesConcentrations[18] =
64-
{ 2.327841695586879e-11, // OH-
65-
3.745973700632716e-01, // CO2
66-
3.956656978189456e-11, // CO3-2
67-
9.629355924567627e-04, // H2CO3
68-
6.739226982791492e-05, // CaHCO3+
69-
5.298329882666738e-03, // CaSO4
70-
5.844517547638333e-03, // CaCl+
71-
1.277319392670652e-02, // CaCl2
72-
6.618125707964991e-03, // MgSO4
73-
1.769217213462983e-02, // NaSO4-
74-
1.065032288527957e-09, // CaCO3
75-
4.396954721488358e-04, // H+
76-
3.723009698453808e-04, // HCO3-
77-
1.471656530812871e-02, // Ca+2
78-
2.491372274738741e-03, // SO4-2
79-
1.858609094598949e+00, // Cl-
80-
9.881874292035110e-03, // Mg+2
81-
1.072307827865370e+00 // Na+1
63+
double const expectedSpeciesConcentrations[17] =
64+
{ 2.1579694253441686e-11, // OH-
65+
0.3755789961165058, // CO2
66+
3.4214835005538611e-11, // CO3-2
67+
1.9160014879413049e-05, // CaHCO3+
68+
0.0025013721967110923, // CaSO4
69+
0.030083903919781853, // CaCl+
70+
0.0028032598559295028, // CaCl2
71+
0.0063383337566393907, // MgSO4
72+
0.019567697287351467, // NaSO4-
73+
4.754873524374959e-05, // CaCO3
74+
0.00046855267453226469, // H+
75+
0.00035429509915661095, // HCO3-
76+
0.0032447552774548935, // Ca+2
77+
0.0036925967592983458, // SO4-2
78+
1.8543095763683592, // Cl-
79+
0.01016166624336071, // Mg+2
80+
1.0704323027126488 // Na+1
8281
};
8382

8483
std::cout<<" RESIDUAL_FORM 0:"<<std::endl;
@@ -140,13 +139,13 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 )
140139

141140
double const expectedPrimarySpeciesConcentrations[numPrimarySpecies] =
142141
{
143-
4.396954721488358e-04, // H+
144-
3.723009698453808e-04, // HCO3-
145-
1.471656530812871e-02, // Ca+2
146-
2.491372274738741e-03, // SO4-2
147-
1.858609094598949e+00, // Cl-
148-
9.881874292035110e-03, // Mg+2
149-
1.072307827865370e+00 // Na+1
142+
0.00046855267453254149, // H+
143+
0.00035429509915645743, // HCO3-
144+
0.0032447552774548518, // Ca+2
145+
0.0036925967592983211, // SO4-2
146+
1.8543095763683592, // Cl-
147+
0.010161666243360675, // Mg+2
148+
1.0704323027126488 // Na+1
150149
};
151150

152151
for( int r=0; r<numPrimarySpecies; ++r )

‎src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp‎

Lines changed: 17 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -22,12 +22,11 @@ using namespace hpcReact::unitTest_utilities;
2222

2323
TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic )
2424
{
25-
double const initialSpeciesConcentration[18] =
25+
double const initialSpeciesConcentration[17] =
2626
{
2727
1.0e-16, // OH-
2828
1.0e-16, // CO2
2929
1.0e-16, // CO3-2
30-
1.0e-16, // H2CO3
3130
1.0e-16, // CaHCO3+
3231
1.0e-16, // CaSO4
3332
1.0e-16, // CaCl+
@@ -44,31 +43,29 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic )
4443
1.09 // Na+1
4544
};
4645

47-
double const expectedReactionRates[11] = { -0.001424736, // OH- + H+ = H2O
46+
double const expectedReactionRates[10] = { -0.001424736, // OH- + H+ = H2O
4847
-12610.7392, // CO2 + H2O = H+ + HCO3-
4948
-0.175591624, // CO3-2 + H+ = HCO3-
50-
-473.6096, // H2CO3 = H+ + HCO3-
5149
-269197.19999999984, // CaHCO3+ = Ca+2 + HCO3-
5250
-18012.914999999986, // CaSO4 = Ca+2 + SO4-2
5351
-1.56526019999999e6, // CaCl+ = Ca+2 + Cl-
5452
-346983.07769999903, // CaCl2 = Ca+2 + 2Cl-
5553
-14247.58499999999, // MgSO4 = Mg+2 + SO4-2
5654
-2.316271799999999e6, // NaSO4- = Na+ + SO4-2
57-
-0.00012441275624000003 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
55+
-4.3653599999994173e-10 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
5856
};
59-
double const expectedReactionRatesDerivatives[11][18] =
57+
double const expectedReactionRatesDerivatives[10][17] =
6058
{
61-
{ 5.264e10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.000014, 0, 0, 0, 0, 0, 0 },
62-
{ 0, 0.039, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33539.2, -33539.2, 0, 0, 0, 0, 0 },
63-
{ 0, 0, 3.76e9, 0, 0, 0, 0, 0, 0, 0, 0, 1.e-6, -0.467, 0, 0, 0, 0, 0 },
64-
{ 0, 0, 0, 0.57, 0, 0, 0, 0, 0, 0, 0, -1259.6, -1259.6, 0, 0, 0, 0, 0 },
65-
{ 0, 0, 0, 0, 1.5e6, 0, 0, 0, 0, 0, 0, 0, -715950., -6.956e6, 0, 0, 0, 0 },
66-
{ 0, 0, 0, 0, 0, 100000., 0, 0, 0, 0, 0, 0, 0, -465449.99999999994, -561150., 0, 0, 0 },
67-
{ 0, 0, 0, 0, 0, 0, 1.e8, 0, 0, 0, 0, 0, 0, -4.0446e7, 0, -828180., 0, 0 },
68-
{ 0, 0, 0, 0, 0, 0, 0, 1.e7, 0, 0, 0, 0, 0, -8.965971e6, 0, -367177.86, 0, 0 },
69-
{ 0, 0, 0, 0, 0, 0, 0, 0, 100000., 0, 0, 0, 0, 0, -443850., 0, -863489.9999999999, 0 },
70-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.e7, 0, 0, 0, 0, -7.2158e7, 0, 0, -2.12502e6 },
71-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 37600., 1.e-11, -0.000330885, -0.0032148000000000003, 0, 0, 0, 0 }
59+
{ 5.264e10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.000014, 0, 0, 0, 0, 0, 0 },
60+
{ 0, 0.039, 0, 0, 0, 0, 0, 0, 0, 0, -33539.2, -33539.2, 0, 0, 0, 0, 0 },
61+
{ 0, 0, 3.76e9, 0, 0, 0, 0, 0, 0, 0, 1.e-6, -0.467, 0, 0, 0, 0, 0 },
62+
{ 0, 0, 0, 1.5e6, 0, 0, 0, 0, 0, 0, 0, -715950., -6.956e6, 0, 0, 0, 0 },
63+
{ 0, 0, 0, 0, 100000., 0, 0, 0, 0, 0, 0, 0, -465449.99999999994, -561150., 0, 0, 0 },
64+
{ 0, 0, 0, 0, 0, 1.e8, 0, 0, 0, 0, 0, 0, -4.0446e7, 0, -828180., 0, 0 },
65+
{ 0, 0, 0, 0, 0, 0, 1.e7, 0, 0, 0, 0, 0, -8.965971e6, 0, -367177.86, 0, 0 },
66+
{ 0, 0, 0, 0, 0, 0, 0, 100000., 0, 0, 0, 0, 0, -443850., 0, -863489.9999999999, 0 },
67+
{ 0, 0, 0, 0, 0, 0, 0, 0, 1.e7, 0, 0, 0, 0, -7.2158e7, 0, 0, -2.12502e6 },
68+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.8279999999999995e-07, 1.e-11, -1.1609999999999998e-09, -1.1280000000000004e-08, 0, 0, 0, 0 }
7269

7370
};
7471

@@ -125,12 +122,11 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic )
125122

126123
TEST( testKineticReactions, testTimeStep_carbonateSystemAllKinetic )
127124
{
128-
double const initialSpeciesConcentration[18] =
125+
double const initialSpeciesConcentration[17] =
129126
{
130127
1.0e-16, // OH-
131128
1.0e-16, // CO2
132129
1.0e-16, // CO3-2
133-
1.0e-16, // H2CO3
134130
1.0e-16, // CaHCO3+
135131
1.0e-16, // CaSO4
136132
1.0e-16, // CaCl+
@@ -147,11 +143,10 @@ TEST( testKineticReactions, testTimeStep_carbonateSystemAllKinetic )
147143
1.09 // Na+1
148144
};
149145

150-
double const expectedSpeciesConcentrations[18] =
146+
double const expectedSpeciesConcentrations[17] =
151147
{ 2.327841695586879e-11, // OH-
152-
3.745973700632716e-01, // CO2
148+
0.37555955033916549, // CO2
153149
3.956656978189456e-11, // CO3-2
154-
9.629355924567627e-04, // H2CO3
155150
6.739226982791492e-05, // CaHCO3+
156151
5.298329882666738e-03, // CaSO4
157152
5.844517547638333e-03, // CaCl+

‎src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -34,20 +34,20 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem )
3434
3.76e-1, // HCO3-
3535
3.87e-2, // Ca+2
3636
3.21e-2, // SO4-2
37-
1.89, // Cl-
37+
1.89, // Cl-
3838
1.65e-2, // Mg+2
39-
1.09 // Na+1
39+
1.09 // Na+1
4040
};
4141

4242
double const expectedSpeciesConcentrations[numPrimarySpecies] =
4343
{
44-
9.671777755634228e-06, // H+
45-
0.016494147899655441, // HCO3-
46-
0.017327206801111415, // Ca+2
47-
0.0024137247729776557, // SO4-2
48-
1.8532341292597552, // Cl-
49-
0.010006970034001514, // Mg+2
50-
1.0728505565167725 // Na+1
44+
0.00041832456577690664, // H+
45+
0.00039683803953351703, // HCO3-
46+
0.0032486426324025838, // Ca+2
47+
0.0036922193074066475, // SO4-2
48+
1.8542677503336003, // Cl-
49+
0.010162065270892553, // Mg+2
50+
1.0704342669906313 // Na+1
5151
};
5252

5353
timeStepTest< double, true >( carbonateSystem,

0 commit comments

Comments
 (0)