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Charlton, Scott R 2024-04-18 13:41:57 -06:00
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ex1.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -111,7 +112,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01
O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g)
O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08
@ -120,27 +121,27 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220
pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52731
Density (g/cm³) = 1.02327
Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Specific Conductance (µS/cm, 25°C) = 52855
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96027
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-01
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.239e-03
Total CO2 (mol/kg) = 2.239e-03
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110148e+02
Total O = 5.563071e+01
Total O = 5.563072e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6754 0.2766
N(-3)/N(5) 4.6747 0.2765
O(-2)/O(0) 12.4061 0.7339
----------------------------Distribution of species----------------------------
@ -148,182 +149,184 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.239e-03
HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
(CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.240e-03
HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CO3-2 3.835e-05 7.992e-06 -4.416 -5.097 -0.681 -0.52
CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60
CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0)
UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0)
MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0)
MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0)
UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0)
(CO2)2 3.166e-12 3.694e-12 -11.500 -11.432 0.067 68.87
FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0)
FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0)
Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60
CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0)
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.471e-19
Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89
MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.337e-19
Fe+2 4.878e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97
FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0)
FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0)
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0)
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.420e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61
K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0)
Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0)
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
Mn(3) 5.274e-26
Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0)
Mn+2 2.127e-09 4.883e-10 -8.672 -9.311 -0.639 -16.37
MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79
MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0)
MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54
MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89
MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0)
MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78
MnOH+ 3.078e-12 2.043e-12 -11.512 -11.690 -0.178 (0)
Mn(OH)3- 5.027e-20 3.336e-20 -19.299 -19.477 -0.178 (0)
Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04
Mn(3) 5.351e-26
Mn+3 5.351e-26 4.263e-27 -25.272 -26.370 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44
NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48
NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
N(5) 4.847e-06
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04
Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
O(0) 4.377e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 4.381e-04
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.204e-22
U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0)
U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0)
U(5) 1.445e-18
UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0)
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 1.010e-21
U(OH)5- 1.009e-21 7.535e-22 -20.996 -21.123 -0.127 (0)
U(OH)4 1.613e-25 1.882e-25 -24.792 -24.725 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.001 -49.033 -2.032 (0)
U(5) 1.582e-18
UO2+ 1.582e-18 1.181e-18 -17.801 -17.928 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0)
UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0)
(UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0)
(UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0)
UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0)
UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0)
UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0)
UO2OH+ 3.300e-14 2.463e-14 -13.481 -13.609 -0.127 (0)
UO2+2 2.952e-16 9.161e-17 -15.530 -16.038 -0.508 (0)
(UO2)2(OH)2+2 1.695e-21 5.259e-22 -20.771 -21.279 -0.508 (0)
(UO2)3(OH)5+ 2.688e-23 2.006e-23 -22.571 -22.698 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.24 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.63 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O
Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.55 62.58 61.03 Mn3O4
Halite -2.49 -0.92 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O
Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Manganite 2.39 27.73 25.34 MnOOH
Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.10 7.10 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.14 -24.03 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.53 -2.63 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4
Uraninite -12.72 -16.21 -3.49 UO2
Rhodochrosite -3.28 -14.41 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.16 -24.05 -10.89 FeCO3
SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
Uraninite -12.68 -16.17 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

39
ex10.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -119,17 +120,17 @@ Initial solution 1.
pH = 7.969 Charge balance
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 676
Specific Conductance (µS/cm, 25°C) = 686
Density (g/cm³) = 0.99755
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89349
Viscosity (mPa s) = 0.89426
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.105e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.864e-03
Total CO2 (mol/kg) = 7.864e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -5.380e-15
Electrical balance (eq) = -5.424e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8
Total H = 1.110200e+02
@ -146,11 +147,11 @@ Initial solution 1.
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -75.159 -75.158 0.001 35.46
C(4) 7.864e-03
HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.66
HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.65
CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73
CO2 1.592e-04 1.595e-04 -3.798 -3.797 0.001 34.43
CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60
CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.76
CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.65
(CO2)2 4.657e-10 4.669e-10 -9.332 -9.331 0.001 68.87
Ca 3.932e-03
Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91
@ -204,18 +205,18 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02
----------------------------Description of solution----------------------------
pH = 6.064 Charge balance
pe = 11.821 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1713
pe = 11.815 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1721
Density (g/cm³) = 0.99872
Volume (L) = 1.00431
Viscosity (mPa s) = 0.89762
Viscosity (mPa s) = 0.89965
Activity of water = 0.999
Ionic strength (mol/kgw) = 2.901e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.103e-02
Total CO2 (mol/kg) = 5.379e-02
Temperature (°C) = 25.00
Electrical balance (eq) = 2.415e-12
Electrical balance (eq) = 2.316e-12
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110200e+02
@ -230,23 +231,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02
OH- 1.386e-08 1.173e-08 -7.858 -7.931 -0.073 -3.95
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.181 -120.178 0.003 35.46
CH4 0.000e+00 0.000e+00 -120.128 -120.125 0.003 35.46
C(4) 5.379e-02
CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43
HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.77
HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.73
CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77
(CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.47
CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.39
Ca 1.051e-02
Ca+2 9.251e-03 5.005e-03 -2.034 -2.301 -0.267 -17.74
CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
CaOH+ 1.130e-09 9.625e-10 -8.947 -9.017 -0.070 (0)
H(0) 2.380e-39
H2 1.190e-39 1.198e-39 -38.924 -38.922 0.003 28.61
O(0) 5.758e-15
O2 2.879e-15 2.898e-15 -14.541 -14.538 0.003 30.40
H(0) 2.454e-39
H2 1.227e-39 1.235e-39 -38.911 -38.908 0.003 28.61
O(0) 5.417e-15
O2 2.709e-15 2.727e-15 -14.567 -14.564 0.003 30.40
------------------------------Saturation indices-------------------------------
@ -254,11 +255,11 @@ O(0) 5.758e-15
Aragonite 0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -117.38 -120.18 -2.80 CH4
CH4(g) -117.32 -120.13 -2.80 CH4
CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995
H2(g) -35.82 -38.92 -3.10 H2
H2(g) -35.81 -38.91 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -11.65 -14.54 -2.89 O2
O2(g) -11.67 -14.56 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

11
ex11.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -59,16 +60,16 @@ Initial solution 0. CaCl2
pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 152
Specific Conductance (µS/cm, 25°C) = 155
Density (g/cm³) = 0.99710
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89067
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.687e-21
Total alkalinity (eq/kg) = -1.854e-20
Temperature (°C) = 25.00
Electrical balance (eq) = 4.260e-18
Electrical balance (eq) = 2.979e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+02
@ -125,9 +126,9 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.247e-19
Total alkalinity (eq/kg) = -1.017e-18
Temperature (°C) = 25.00
Electrical balance (eq) = -9.243e-17
Electrical balance (eq) = -9.088e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 (7 overall)
Total H = 1.110124e+02

172
ex11trn.sel
View File

@ -7,96 +7,96 @@
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
8 1.000000000001e-03 3.099695935215e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
9 1.000000000001e-03 1.500942119490e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
10 1.000000000001e-03 6.337830597343e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
9 1.000000000001e-03 1.500942119489e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
10 1.000000000001e-03 6.337830597342e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
11 1.000000000001e-03 4.494808745371e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01
12 1.000000000001e-03 1.148716249619e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01
13 1.000000000001e-03 1.502206823479e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01
12 1.000000000001e-03 1.148716249618e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01
13 1.000000000001e-03 1.502206823478e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01
14 1.000000000001e-03 1.222542814082e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01
15 1.000000000001e-03 6.992469594649e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01
16 1.000000000001e-03 3.048043444698e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01
17 1.000000000001e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01
15 1.000000000001e-03 6.992469594648e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01
16 1.000000000001e-03 3.048043444697e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01
17 1.000000000000e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01
18 1.000000000000e-03 3.167880513057e-07 2.000000000004e-04 0.000000000000e+00 4.625000000000e-01
19 9.999999999996e-04 8.119152414854e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01
19 9.999999999996e-04 8.119152414853e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01
20 9.999999999969e-04 1.847753785443e-06 2.000000000038e-04 0.000000000000e+00 5.125000000000e-01
21 9.999999999827e-04 3.804229077196e-06 2.000000000179e-04 0.000000000000e+00 5.375000000000e-01
22 9.999999999205e-04 7.191769368189e-06 2.000000000800e-04 0.000000000000e+00 5.625000000000e-01
21 9.999999999827e-04 3.804229077195e-06 2.000000000179e-04 0.000000000000e+00 5.375000000000e-01
22 9.999999999205e-04 7.191769368188e-06 2.000000000800e-04 0.000000000000e+00 5.625000000000e-01
23 9.999999996780e-04 1.263506022590e-05 2.000000003226e-04 0.000000000000e+00 5.875000000000e-01
24 9.999999988273e-04 2.083413717341e-05 2.000000011732e-04 0.000000000000e+00 6.125000000000e-01
25 9.999999961127e-04 3.250742767802e-05 2.000000038882e-04 0.000000000000e+00 6.375000000000e-01
26 9.999999881437e-04 4.832522920787e-05 2.000000118574e-04 0.000000000000e+00 6.625000000000e-01
27 9.999999664327e-04 6.884373212030e-05 2.000000335677e-04 0.000000000000e+00 6.875000000000e-01
28 9.999999111053e-04 9.444901160400e-05 2.000000888947e-04 0.000000000000e+00 7.125000000000e-01
29 9.999997783000e-04 1.253179893826e-04 2.000002216984e-04 0.000000000000e+00 7.375000000000e-01
25 9.999999961127e-04 3.250742767801e-05 2.000000038882e-04 0.000000000000e+00 6.375000000000e-01
26 9.999999881436e-04 4.832522920786e-05 2.000000118574e-04 0.000000000000e+00 6.625000000000e-01
27 9.999999664326e-04 6.884373212029e-05 2.000000335677e-04 0.000000000000e+00 6.875000000000e-01
28 9.999999111053e-04 9.444901160399e-05 2.000000888947e-04 0.000000000000e+00 7.125000000000e-01
29 9.999997782999e-04 1.253179893826e-04 2.000002216984e-04 0.000000000000e+00 7.375000000000e-01
30 9.999994762263e-04 1.614000573149e-04 2.000005237713e-04 0.000000000000e+00 7.625000000000e-01
31 9.999988216502e-04 2.024196971846e-04 2.000011783465e-04 0.000000000000e+00 7.875000000000e-01
32 9.999974639178e-04 2.478976466375e-04 2.000025360781e-04 0.000000000000e+00 8.125000000000e-01
33 9.999947567697e-04 2.971862880220e-04 2.000052432252e-04 0.000000000000e+00 8.375000000000e-01
34 9.999895484281e-04 3.495140484287e-04 2.000104515659e-04 0.000000000000e+00 8.625000000000e-01
35 9.999798465392e-04 4.040335770973e-04 2.000201534538e-04 0.000000000000e+00 8.875000000000e-01
36 9.999622949298e-04 4.598690859752e-04 2.000377050624e-04 0.000000000000e+00 9.125000000000e-01
37 9.999313715132e-04 5.161592448425e-04 2.000686284782e-04 0.000000000000e+00 9.375000000000e-01
38 9.998781779397e-04 5.720931802493e-04 2.001218220510e-04 0.000000000000e+00 9.625000000000e-01
39 9.997886375331e-04 6.269382550212e-04 2.002113624570e-04 0.000000000000e+00 9.875000000000e-01
40 9.996408433314e-04 6.800592808324e-04 2.003591566593e-04 0.000000000000e+00 1.012500000000e+00
41 9.994011963775e-04 7.309295762326e-04 2.005988036125e-04 0.000000000000e+00 1.037500000000e+00
42 9.990188398152e-04 7.791348087969e-04 2.009811601743e-04 0.000000000000e+00 1.062500000000e+00
43 9.984177243188e-04 8.243708674759e-04 2.015822756709e-04 0.000000000000e+00 1.087500000000e+00
44 9.974854440236e-04 8.664371340742e-04 2.025145559657e-04 0.000000000000e+00 1.112500000000e+00
45 9.960577965330e-04 9.052265038234e-04 2.039422034561e-04 0.000000000000e+00 1.137500000000e+00
46 9.938979448382e-04 9.407133877484e-04 2.061020551496e-04 0.000000000000e+00 1.162500000000e+00
47 9.906693148736e-04 9.729407531500e-04 2.093306851138e-04 0.000000000000e+00 1.187500000000e+00
48 9.859023902773e-04 1.002007055046e-03 2.140976097099e-04 0.000000000000e+00 1.212500000000e+00
49 9.789581361260e-04 1.028053705197e-03 2.210418638610e-04 0.000000000000e+00 1.237500000000e+00
50 9.689960048286e-04 1.051253532901e-03 2.310039951582e-04 0.000000000000e+00 1.262500000000e+00
51 9.549633447245e-04 1.071800523379e-03 2.450366552621e-04 0.000000000000e+00 1.287500000000e+00
52 9.356347670799e-04 1.089900980030e-03 2.643652329064e-04 0.000000000000e+00 1.312500000000e+00
53 9.097384638238e-04 1.105766147280e-03 2.902615361621e-04 0.000000000000e+00 1.337500000000e+00
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55 8.344533301405e-04 1.131625845338e-03 3.655466698448e-04 0.000000000000e+00 1.387500000000e+00
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60 5.410707042902e-04 1.170823053923e-03 6.589292956926e-04 9.154192241146e-23 1.512500000000e+00
61 4.799177066706e-04 1.175577598779e-03 7.200822933118e-04 3.514353871101e-21 1.537500000000e+00
62 4.221746364521e-04 1.179603706071e-03 7.778253635299e-04 1.207213754641e-19 1.562500000000e+00
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93 5.288312745990e-07 1.199963789378e-03 7.153523668295e-06 5.961588225292e-04 2.337500000000e+00
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97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00
98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00
99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00
100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00

1
ex12.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------

124
ex12.sel
View File

@ -2,7 +2,7 @@
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -63,64 +63,64 @@
19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01
0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837555e+00 2.269804797033e+01
0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981450e+00 2.011807085413e+01
0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430459e+01 1.760856603205e+01
1.16667 9.764795286473e+00 9.763307030588e+00 1.423669295684e+01 1.521227157407e+01
1.5 6.876991640216e+00 6.875215357914e+00 1.712478462909e+01 1.296595961052e+01
1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700748e+01 1.089879733963e+01
2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709911e+01 9.031344427785e+00
2.5 1.835677067050e+00 1.834226374349e+00 2.216577361581e+01 7.375229710913e+00
2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169465e+01 5.933476222847e+00
3.16666 6.047305557783e-01 6.039382767912e-01 2.339606171644e+01 4.701379781822e+00
3.5 3.237709470080e-01 3.232490525631e-01 2.367675094204e+01 3.667800399955e+00
3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882845e+00
4.16666 8.080257204240e-02 8.061777229747e-02 2.391938222449e+01 2.128773573946e+00
4.5 3.768568646672e-02 3.758557520673e-02 2.396241442239e+01 1.582986272154e+00
4.83333 1.679767756894e-02 1.674652868457e-02 2.398325346955e+01 1.157966472263e+00
5.16666 7.158752063679e-03 7.134045500772e-03 2.399286595323e+01 8.331126368302e-01
5.49999 2.918449214332e-03 2.907143229950e-03 2.399709285587e+01 5.894176946330e-01
5.83333 1.138722696040e-03 1.133812460283e-03 2.399886618691e+01 4.099979928623e-01
6.16666 4.254688736287e-04 4.234417524586e-04 2.399957655782e+01 2.803568840130e-01
6.49999 1.523139982618e-04 1.515173752174e-04 2.399984848234e+01 1.884293356575e-01
6.83333 5.227267557720e-05 5.197429168621e-05 2.399994802552e+01 1.244625136586e-01
7.16666 1.720732480116e-05 1.710067686707e-05 2.399998289920e+01 8.078763518550e-02
7.49999 5.436192373459e-06 5.399780020750e-06 2.399999460014e+01 5.153271367857e-02
7.83333 1.649130959657e-06 1.637243353855e-06 2.399999836271e+01 3.231654723820e-02
8.16666 4.806491381349e-07 4.769347036536e-07 2.399999952304e+01 1.995365519989e-02
8.49999 1.346725366297e-07 1.335606226395e-07 2.399999986642e+01 1.218958904341e-02
8.83332 3.634765898121e-08 3.602792250425e-08 2.399999996396e+01 7.477287156792e-03
9.16666 9.688623034758e-09 9.597781456181e-09 2.399999999040e+01 4.798487471579e-03
9.49999 3.521368975345e-09 3.486221174492e-09 2.399999999651e+01 3.529761278079e-03
9.83332 5.266906600210e-09 5.215747970469e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464229e-08 1.810246493771e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03
10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02
11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02
11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02
12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02
12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02
12.8333 2.124941138159e-04 2.114118449121e-04 2.399978858796e+01 1.302558794738e-01
13.1667 5.685367828663e-04 5.658959587677e-04 2.399943410375e+01 1.888688939345e-01
13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01
13.8333 3.570772369452e-03 3.557230846963e-03 2.399644276858e+01 3.761696764504e-01
14.1667 8.372702446682e-03 8.344318209107e-03 2.399165568100e+01 5.167554989993e-01
14.5 1.876668623423e-02 1.871028306260e-02 2.398128971588e+01 6.972801618698e-01
14.8333 4.018855158439e-02 4.008246069530e-02 2.395991753791e+01 9.242091443387e-01
15.1667 8.218587185627e-02 8.199729506176e-02 2.391800270314e+01 1.203352315083e+00
15.5 1.604262488969e-01 1.601100284715e-01 2.383988996926e+01 1.539191520809e+00
15.8333 2.987859018573e-01 2.982865097096e-01 2.370171348749e+01 1.934133647612e+00
16.1667 5.307585250720e-01 5.300169112942e-01 2.346998308535e+01 2.387754908519e+00
16.5 8.989956902916e-01 8.979611508073e-01 2.310203884528e+01 2.896121734266e+00
16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00
17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00
17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00
17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00
18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888776e+01 5.837544906627e+00
18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572386e+00
18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00
19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00
19.5 1.189711477283e+01 1.189411416971e+01 1.210588582944e+01 7.457984760712e+00
19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01
0.499999 1.732877881413e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01
0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01
1.16667 9.764795286473e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01
1.5 6.876991640216e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01
1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01
2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00
2.5 1.835677067050e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00
2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00
3.16666 6.047305557783e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00
3.5 3.237709470080e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00
3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882844e+00
4.16666 8.080257204240e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00
4.5 3.768568646672e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00
4.83333 1.679767756894e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00
5.16666 7.158752063679e-03 7.134045500782e-03 2.399286595322e+01 8.331126368298e-01
5.49999 2.918449214332e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01
5.83333 1.138722696040e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01
6.16666 4.254688736287e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01
6.49999 1.523139982618e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01
6.83333 5.227267557720e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01
7.16666 1.720732480116e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02
7.49999 5.436192373459e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02
7.83333 1.649130959657e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02
8.16666 4.806491381349e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
8.49999 1.346725366297e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02
8.83332 3.634765898121e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03
9.16666 9.688623034758e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03
9.49999 3.521368975345e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
9.83332 5.266906600210e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464229e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356349056e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
10.8333 2.402639314420e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843018529e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
11.5 2.716922549622e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
11.8333 8.598959192629e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02
12.1667 2.611819663843e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
12.5 7.608967015818e-05 7.566701745618e-05 2.399992433285e+01 8.822247450200e-02
12.8333 2.124941138159e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01
13.1667 5.685367828663e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01
13.5 1.456506511045e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
13.8333 3.570772369452e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01
14.1667 8.372702446682e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
14.5 1.876668623423e-02 1.871028306261e-02 2.398128971588e+01 6.972801618698e-01
14.8333 4.018855158439e-02 4.008246069532e-02 2.395991753791e+01 9.242091443386e-01
15.1667 8.218587185627e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00
15.5 1.604262488969e-01 1.601100284715e-01 2.383988996925e+01 1.539191520808e+00
15.8333 2.987859018573e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00
16.1667 5.307585250720e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00
16.5 8.989956902916e-01 8.979611508074e-01 2.310203884528e+01 2.896121734265e+00
16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434101e+00
17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732561e+00
17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608377e+00
17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898756e+00
18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00
18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00
18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00
19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00
19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00

1
ex12a.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------

90
ex12a.sel
View File

@ -1,5 +1,5 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
@ -20,17 +20,17 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11
0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04
1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04
2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05
3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05
4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05
5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06
6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07
7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08
8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09
9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05
3.5 3.571924631562e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209781371e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238380348e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340095484e-04 5.906785140029e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926756604e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345750780e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593677778e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
@ -101,44 +101,44 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136453e+00 2.269804666232e+01
0.5 1.732877230198e+01 1.732818349806e+01 6.671816494266e+00 2.011806700219e+01 9.000885020996e-08 3.998622945188e-05
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984596e+01
1.16667 9.764783869793e+00 9.763295612556e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979954453e+00 6.875203671277e+00 1.712479631572e+01 1.296594983170e+01 1.040652464979e-06 5.706265744324e-05
1.83333 4.633445178532e+00 4.631592230631e+00 1.936840775690e+01 1.089878644682e+01
2.16667 2.983957613764e+00 2.982233846718e+00 2.101776614197e+01 9.031332911154e+00
2.5 1.835670035272e+00 1.834219344985e+00 2.216578064517e+01 7.375218041925e+00 3.202792296072e-06 1.617537638391e-05
2.83333 1.078309641703e+00 1.077193213981e+00 2.292280677774e+01 5.933464823770e+00
3.16667 6.047271172834e-01 6.039348411910e-01 2.339606515204e+01 4.701369003158e+00
3.5 3.237687663205e-01 3.232468743681e-01 2.367675312023e+01 3.667790507030e+00 5.217031890525e-06 -3.366526095183e-06
3.83333 1.655091653734e-01 1.651883636812e-01 2.383481163211e+01 2.816693051605e+00
4.16667 8.080184009388e-02 8.061704168694e-02 2.391938295510e+01 2.128765894912e+00
4.5 3.768529738011e-02 3.758518697828e-02 2.396241481061e+01 1.582979760725e+00 5.639342371762e-06 -2.476867168276e-06
4.83333 1.679748179371e-02 1.674633341903e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658672534e-03 7.133952391650e-03 2.399286604633e+01 8.331082803358e-01
5.5 2.918406916536e-03 2.907101078214e-03 2.399709289802e+01 5.894142528792e-01 4.455972089240e-06 -4.912290758305e-07
5.83333 1.138704483513e-03 1.133794318824e-03 2.399886620505e+01 4.099953343115e-01
6.16667 4.254614091982e-04 4.234343206141e-04 2.399957656525e+01 2.803548753978e-01
6.5 1.523110828883e-04 1.515144739609e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673560e-08
6.83333 5.227158933236e-05 5.197321123251e-05 2.399994802660e+01 1.244614394111e-01
7.16667 1.720693831522e-05 1.710029263506e-05 2.399998289958e+01 8.078687428985e-02
7.5 5.436060934909e-06 5.399649415902e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783145e-09
7.83333 1.649088195275e-06 1.637200882996e-06 2.399999836275e+01 3.231618817632e-02
8.16667 4.806358157844e-07 4.769214798039e-07 2.399999952305e+01 1.995341519605e-02
8.5 1.346685590700e-07 1.335566766313e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268258e-11
8.83333 3.634651793240e-08 3.602679113547e-08 2.399999996396e+01 7.477181955867e-03
9.16667 9.688299803978e-09 9.597461159252e-09 2.399999999040e+01 4.798414843919e-03
9.5 3.521245209155e-09 3.486098607352e-09 2.399999999651e+01 3.529705336617e-03
9.83333 5.266729325119e-09 5.215572366277e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814042878e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877230198e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885944563e-08 3.998622946029e-05
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783869793e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979954453e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470946e-06 5.706265744742e-05
1.83333 4.633445178532e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613764e+00 2.982233846716e+00 2.101776614197e+01 9.031332911150e+00
2.5 1.835670035272e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299459e-06 1.617537638526e-05
2.83333 1.078309641703e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271172834e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687663205e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892205e-06 -3.366526094913e-06
3.83333 1.655091653734e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184009388e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529738011e-02 3.758518697824e-02 2.396241481061e+01 1.582979760724e+00 5.639342372489e-06 -2.476867168243e-06
4.83333 1.679748179371e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658672534e-03 7.133952391643e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406916536e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089510e-06 -4.912290758279e-07
5.83333 1.138704483513e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614091982e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110828883e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673546e-08
6.83333 5.227158933236e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693831522e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060934909e-06 5.399649415897e-06 2.399999460027e+01 5.153218579103e-02 1.262649985251e-06 -2.664487783140e-09
7.83333 1.649088195275e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358157844e-07 4.769214798034e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685590700e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268245e-11
8.83333 3.634651793240e-08 3.602679113544e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299803978e-09 9.597461159243e-09 2.399999999040e+01 4.798414843917e-03
9.5 3.521245209155e-09 3.486098607350e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729325119e-09 5.215572366276e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814042878e-08 1.810189577525e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02
11.1667 8.242629300769e-07 8.180679126564e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
12.5 7.608821445992e-05 7.566556929142e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01

7
ex13a.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
ex13ac.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
ex13b.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
ex13c.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

497
ex14.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -87,19 +88,19 @@ Initial solution 1. Brine
pH = 5.713
pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 264118
Density (g/cm³) = 1.21637
Volume (L) = 1.13692
Viscosity (mPa s) = 1.95530
Specific Conductance (µS/cm, 25°C) = 243034
Density (g/cm³) = 1.21640
Volume (L) = 1.13690
Viscosity (mPa s) = 1.95436
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.269e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.725e-03
Total alkalinity (eq/kg) = 3.726e-03
Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -2.164e-15
Electrical balance (eq) = -2.013e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Iterations = 11
Total H = 1.110162e+02
Total O = 5.553686e+01
@ -113,83 +114,83 @@ Initial solution 1. Brine
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0)
H3AsO4 8.668e-12 4.622e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.511e-12 7.778e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.766e-21 1.270e-14 -20.558 -13.896 6.662 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46
CH4 0.000e+00 0.000e+00 -144.675 -143.948 0.727 35.46
C(4) 3.960e-03
CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08
MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01
CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43
HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42
NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00
CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60
MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09
CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50
(CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87
CaHCO3+ 1.902e-03 1.152e-03 -2.721 -2.939 -0.218 10.08
MgHCO3+ 1.562e-03 7.781e-04 -2.806 -3.109 -0.303 6.01
CO2 2.334e-04 7.045e-04 -3.632 -3.152 0.480 34.43
HCO3- 2.195e-04 1.270e-04 -3.659 -3.896 -0.238 37.32
NaHCO3 4.169e-05 1.186e-03 -4.380 -2.926 1.454 31.73
CaCO3 6.889e-07 3.674e-06 -6.162 -5.435 0.727 -14.60
MgCO3 2.882e-07 1.537e-06 -6.540 -5.813 0.727 -17.09
CO3-2 2.748e-08 3.075e-09 -7.561 -8.512 -0.951 10.19
(CO2)2 1.709e-09 9.111e-09 -8.767 -8.040 0.727 68.87
Ca 4.655e-01
Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79
CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08
CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50
CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60
CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0)
CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0)
Ca+2 4.633e-01 7.112e-01 -0.334 -0.148 0.186 -13.79
CaHCO3+ 1.902e-03 1.152e-03 -2.721 -2.939 -0.218 10.08
CaSO4 3.220e-04 1.717e-03 -3.492 -2.765 0.727 7.50
CaCO3 6.889e-07 3.674e-06 -6.162 -5.435 0.727 -14.60
CaOH+ 8.698e-09 4.782e-08 -8.061 -7.320 0.740 (0)
CaHSO4+ 3.975e-09 2.186e-08 -8.401 -7.660 0.740 (0)
Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
HCl 2.239e-09 2.778e-06 -8.650 -5.556 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.609e-01
Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22
MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01
MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83
MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0)
MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09
Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47
Mg+2 1.593e-01 5.238e-01 -0.798 -0.281 0.517 -17.22
MgHCO3+ 1.562e-03 7.781e-04 -2.806 -3.109 -0.303 6.01
MgSO4 6.548e-05 1.862e-03 -4.184 -2.730 1.454 -7.92
MgOH+ 1.231e-06 7.705e-07 -5.910 -6.113 -0.204 (0)
MgCO3 2.882e-07 1.537e-06 -6.540 -5.813 0.727 -17.09
Mg(SO4)2-2 2.202e-07 8.328e-08 -6.657 -7.079 -0.422 54.97
Na 5.402e+00
Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00
NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 4.169e-05 1.186e-03 -4.380 -2.926 1.454 31.73
NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0)
O(0) 9.586e-05
O(0) 9.587e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27
HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.358 -282.631 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00
CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50
SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85
MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83
Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47
CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0)
HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.220e-04 1.717e-03 -3.492 -2.765 0.727 7.50
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.548e-05 1.862e-03 -4.184 -2.730 1.454 -7.92
Mg(SO4)2-2 2.202e-07 8.328e-08 -6.657 -7.079 -0.422 54.97
CaHSO4+ 3.975e-09 2.186e-08 -8.401 -7.660 0.740 (0)
HSO4- 4.649e-10 2.556e-09 -9.333 -8.592 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.21 -5.49 -4.28 CaSO4
Anhydrite -0.74 -5.02 -4.28 CaSO4
Aragonite -0.32 -8.66 -8.34 CaCO3
Calcite -0.18 -8.66 -8.48 CaCO3
CH4(g) -141.14 -143.95 -2.80 CH4
CH4(g) -141.15 -143.95 -2.80 CH4
CO2(g) -1.68 -3.15 -1.47 CO2
Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2
Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
Dolomite -0.37 -17.45 -17.08 CaMg(CO3)2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -140.16 -148.09 -7.94 H2S
H2S(g) -139.68 -147.62 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O
Kieserite -4.57 -5.73 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O
Hexahydrite -4.21 -5.78 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.69 -99.80 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4
Sulfur -104.21 -99.33 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -229,15 +230,15 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.857e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.464e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 2.500e-08 2.500e-08
C 4.031e-03 4.031e-03
C 4.032e-03 4.032e-03
Ca 4.631e-01 4.631e-01
Cl 6.642e+00 6.642e+00
Mg 1.634e-01 1.634e-01
@ -246,111 +247,111 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03
----------------------------Description of solution----------------------------
pH = 5.879 Charge balance
pe = 14.796 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 264107
Density (g/cm³) = 1.21635
Volume (L) = 1.13691
Viscosity (mPa s) = 1.95565
pH = 5.881 Charge balance
pe = 14.794 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242989
Density (g/cm³) = 1.21638
Volume (L) = 1.13689
Viscosity (mPa s) = 1.95471
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.269e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.867e-03
Total CO2 (mol/kg) = 4.031e-03
Total alkalinity (eq/kg) = 3.869e-03
Total CO2 (mol/kg) = 4.032e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.756e-13
Electrical balance (eq) = 8.401e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110162e+02
Total O = 5.553707e+01
Total O = 5.553708e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00
OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33
H+ 1.872e-06 1.315e-06 -5.728 -5.881 -0.153 0.00
OH- 1.307e-08 6.038e-09 -7.884 -8.219 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0)
H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0)
AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0)
HAsO4-2 1.253e-11 1.145e-08 -10.902 -7.941 2.961 (0)
H3AsO4 5.887e-12 3.139e-11 -11.230 -10.503 0.727 (0)
AsO4-3 5.997e-21 2.753e-14 -20.222 -13.560 6.662 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46
C(4) 4.031e-03
CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08
MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01
HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42
CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43
NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00
CH4 0.000e+00 0.000e+00 -144.828 -144.101 0.727 35.46
C(4) 4.032e-03
CaHCO3+ 1.956e-03 1.185e-03 -2.709 -2.926 -0.218 10.08
MgHCO3+ 1.640e-03 8.166e-04 -2.785 -3.088 -0.303 6.01
HCO3- 2.270e-04 1.313e-04 -3.644 -3.882 -0.238 37.31
CO2 1.639e-04 4.948e-04 -3.785 -3.306 0.480 34.43
NaHCO3 4.311e-05 1.226e-03 -4.365 -2.912 1.454 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50
(CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87
CO3-2 4.184e-08 4.681e-09 -7.378 -8.330 -0.951 10.19
(CO2)2 8.427e-10 4.494e-09 -9.074 -8.347 0.727 68.87
Ca 4.631e-01
Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08
CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50
Ca+2 4.608e-01 7.074e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 1.956e-03 1.185e-03 -2.709 -2.926 -0.218 10.08
CaSO4 3.204e-04 1.708e-03 -3.494 -2.767 0.727 7.50
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0)
CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0)
CaOH+ 1.274e-08 7.004e-08 -7.895 -7.155 0.740 (0)
CaHSO4+ 2.686e-09 1.477e-08 -8.571 -7.831 0.740 (0)
Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0)
HCl 1.521e-09 1.887e-06 -8.818 -5.724 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.634e-01
Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01
MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83
MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0)
Mg+2 1.617e-01 5.316e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 1.640e-03 8.166e-04 -2.785 -3.088 -0.303 6.01
MgSO4 6.648e-05 1.890e-03 -4.177 -2.723 1.454 -7.92
MgOH+ 1.840e-06 1.151e-06 -5.735 -5.939 -0.204 (0)
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47
Mg(SO4)2-2 2.236e-07 8.455e-08 -6.651 -7.073 -0.422 54.97
Na 5.402e+00
Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99
NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00
NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0)
O(0) 9.586e-05
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 4.311e-05 1.226e-03 -4.365 -2.912 1.454 31.73
NaOH 1.214e-18 6.474e-18 -17.916 -17.189 0.727 (0)
O(0) 9.587e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27
HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09
HS- 0.000e+00 0.000e+00 -141.738 -142.073 -0.335 23.12
H2S 0.000e+00 0.000e+00 -141.739 -141.013 0.727 36.27
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.030 -283.303 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99
CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50
SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85
MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83
Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47
CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0)
HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.204e-04 1.708e-03 -3.494 -2.767 0.727 7.50
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.648e-05 1.890e-03 -4.177 -2.723 1.454 -7.92
Mg(SO4)2-2 2.236e-07 8.455e-08 -6.651 -7.073 -0.422 54.97
CaHSO4+ 2.686e-09 1.477e-08 -8.571 -7.831 0.740 (0)
HSO4- 3.158e-10 1.737e-09 -9.501 -8.760 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.22 -5.49 -4.28 CaSO4
Anhydrite -0.74 -5.02 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -141.29 -144.10 -2.80 CH4
CO2(g) -1.83 -3.30 -1.47 CO2
CH4(g) -141.30 -144.10 -2.80 CH4
CO2(g) -1.84 -3.31 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -140.49 -148.43 -7.94 H2S
H2S(g) -140.02 -147.95 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O
Kieserite -4.56 -5.72 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -105.02 -100.14 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4
Sulfur -104.55 -99.66 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -384,8 +385,8 @@ X 1.000e+00 mol
Species Moles alents Fraction Gamma
NaX 9.010e-01 9.010e-01 9.010e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
CaX2 4.051e-02 8.102e-02 8.102e-02 0.186
MgX2 8.966e-03 1.793e-02 1.793e-02 0.517
------------------------------------------------------
Beginning of initial surface-composition calculations.
@ -396,11 +397,11 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model
Surf
5.179e-02 Surface charge, eq
2.776e-01 sigma, C/m²
4.071e-02 psi, V
-1.584e+00 -F*psi/RT
2.051e-01 exp(-F*psi/RT)
5.172e-02 Surface charge, eq
2.772e-01 sigma, C/m²
4.066e-02 psi, V
-1.583e+00 -F*psi/RT
2.054e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g
@ -410,12 +411,12 @@ Surf
Mole Log
Species Moles Fraction Molality Molality
SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246
SurfOH 1.073e-02 0.153 1.073e-02 -1.969
SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890
SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988
SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755
SurfO- 4.649e-05 0.001 4.649e-05 -4.333
SurfOH2+ 5.669e-02 0.810 5.669e-02 -1.246
SurfOH 1.076e-02 0.154 1.076e-02 -1.968
SurfOHAsO4-3 1.299e-03 0.019 1.299e-03 -2.886
SurfHAsO4- 1.029e-03 0.015 1.029e-03 -2.988
SurfH2AsO4 1.754e-04 0.003 1.754e-04 -3.756
SurfO- 4.679e-05 0.001 4.679e-05 -4.330
------------------
End of simulation.
@ -463,17 +464,17 @@ Initial solution 0. 20 x precipitation
pH = 4.600
pe = 16.022 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 82
Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89051
Viscosity (mPa s) = 0.89050
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.037e-03
Ionic strength (mol/kgw) = 1.036e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 7.501e-16
Electrical balance (eq) = 7.480e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
@ -491,53 +492,53 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07
CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0)
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
Mg 3.580e-05
Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83
Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98
MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0)
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04
Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48
NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54
NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00
NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0)
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0)
O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
S(6) 2.351e-04
SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79
CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83
HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28
NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54
Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98
CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0)
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
------------------------------Saturation indices-------------------------------
@ -553,7 +554,7 @@ S(6) 2.351e-04
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.29 -144.23 -7.94 H2S
H2S(g) -136.30 -144.23 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
@ -587,7 +588,7 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03
Elements Molality Moles
C 7.132e-03 7.132e-03
C 7.133e-03 7.132e-03
Ca 1.874e-03 1.874e-03
Cl 1.337e-04 1.337e-04
Mg 1.402e-03 1.402e-03
@ -598,17 +599,17 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03
pH = 7.048 Charge balance
pe = 13.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 588
Specific Conductance (µS/cm, 25°C) = 604
Density (g/cm³) = 0.99747
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326
Viscosity (mPa s) = 0.89401
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.070e-03
Total CO2 (mol/kg) = 7.132e-03
Total CO2 (mol/kg) = 7.133e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.096e-15
Electrical balance (eq) = 2.082e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
@ -624,55 +625,55 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.132e-03
HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65
C(4) 7.133e-03
HCO3- 5.895e-03 5.344e-03 -2.230 -2.272 -0.043 24.65
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72
MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79
CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.67
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
Ca 1.874e-03
Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93
CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72
CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50
CaSO4 2.553e-05 2.558e-05 -4.593 -4.592 0.001 7.50
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0)
CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0)
CaHSO4+ 1.667e-11 1.506e-11 -10.778 -10.822 -0.044 (0)
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.402e-03
Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62
Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62
MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83
MgSO4 2.818e-05 2.831e-05 -4.550 -4.548 0.002 -7.92
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0)
Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49
Mg(SO4)2-2 1.650e-08 1.134e-08 -7.782 -7.945 -0.163 6.69
Na 1.227e-04
Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84
NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0)
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73
NaSO4- 2.408e-07 2.184e-07 -6.618 -6.661 -0.043 -15.24
NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0)
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09
(H2S)2 0.000e+00 0.000e+00 -286.072 -286.071 0.001 30.09
S(6) 2.351e-04
SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04
MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83
CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50
NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84
Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49
HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0)
SO4-2 1.811e-04 1.216e-04 -3.742 -3.915 -0.173 17.83
MgSO4 2.818e-05 2.831e-05 -4.550 -4.548 0.002 -7.92
CaSO4 2.553e-05 2.558e-05 -4.593 -4.592 0.001 7.50
NaSO4- 2.408e-07 2.184e-07 -6.618 -6.661 -0.043 -15.24
Mg(SO4)2-2 1.650e-08 1.134e-08 -7.782 -7.945 -0.163 6.69
HSO4- 1.172e-09 1.059e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.667e-11 1.506e-11 -10.778 -10.822 -0.044 (0)
------------------------------Saturation indices-------------------------------
@ -689,7 +690,7 @@ S(6) 2.351e-04
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.97 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
@ -943,18 +944,18 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07
Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.059e-07
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Surf
2.274e-03 Surface charge, eq
1.219e-02 sigma, C/m²
4.736e-02 psi, V
-1.843e+00 -F*psi/RT
1.583e-01 exp(-F*psi/RT)
2.271e-03 Surface charge, eq
1.218e-02 sigma, C/m²
4.731e-02 psi, V
-1.842e+00 -F*psi/RT
1.586e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g
@ -964,12 +965,12 @@ Surf
Mole Log
Species Moles Fraction Molality Molality
SurfOH 4.969e-02 0.710 4.969e-02 -1.304
SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862
SurfO- 4.117e-03 0.059 4.117e-03 -2.385
SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611
SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378
SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426
SurfOH 4.967e-02 0.710 4.967e-02 -1.304
SurfOH2+ 1.376e-02 0.197 1.376e-02 -1.861
SurfO- 4.108e-03 0.059 4.108e-03 -2.386
SurfOHAsO4-3 2.458e-03 0.035 2.458e-03 -2.609
SurfHAsO4- 4.223e-06 0.000 4.223e-06 -5.374
SurfH2AsO4 3.785e-08 0.000 3.785e-08 -7.422
-----------------------------Exchange composition------------------------------
@ -980,15 +981,15 @@ X 1.000e+00 mol
CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171
MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168
NaX 9.585e-04 9.585e-04 9.585e-04 -0.043
NaX 9.561e-04 9.561e-04 9.561e-04 -0.043
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 3.503e-10 3.503e-10
C 7.132e-03 7.131e-03
Ca 1.862e-03 1.861e-03
As 3.537e-10 3.537e-10
C 7.132e-03 7.132e-03
Ca 1.861e-03 1.861e-03
Cl 1.337e-04 1.337e-04
Mg 1.414e-03 1.414e-03
Na 1.227e-04 1.227e-04
@ -998,17 +999,17 @@ X 1.000e+00 mol
pH = 7.048 Charge balance
pe = 13.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 588
Specific Conductance (µS/cm, 25°C) = 603
Density (g/cm³) = 0.99747
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326
Viscosity (mPa s) = 0.89401
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.647e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.069e-03
Total CO2 (mol/kg) = 7.132e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 5.593e-09
Electrical balance (eq) = 5.623e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13
Total H = 1.110125e+02
@ -1022,62 +1023,62 @@ X 1.000e+00 mol
OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04
H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 3.503e-10
HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0)
H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0)
AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0)
H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0)
As 3.537e-10
HAsO4-2 2.207e-10 1.470e-10 -9.656 -9.833 -0.177 (0)
H2AsO4- 1.330e-10 1.201e-10 -9.876 -9.920 -0.044 (0)
AsO4-3 1.295e-14 5.188e-15 -13.888 -14.285 -0.397 (0)
H3AsO4 1.866e-15 1.870e-15 -14.729 -14.728 0.001 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.132e-03
HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65
CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72
MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53
MgHCO3+ 6.207e-05 5.605e-05 -4.207 -4.251 -0.044 5.53
CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60
CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79
CO3-2 4.142e-06 2.796e-06 -5.383 -5.553 -0.171 -3.67
MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73
(CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87
Ca 1.862e-03
Ca 1.861e-03
Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93
CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72
CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50
CaSO4 2.535e-05 2.541e-05 -4.596 -4.595 0.001 7.50
CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60
CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0)
CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0)
CaHSO4+ 1.657e-11 1.496e-11 -10.781 -10.825 -0.044 (0)
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0)
HCl 3.688e-12 3.724e-12 -11.433 -11.429 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.414e-03
Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62
MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53
MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83
MgHCO3+ 6.207e-05 5.605e-05 -4.207 -4.251 -0.044 5.53
MgSO4 2.841e-05 2.854e-05 -4.547 -4.545 0.002 -7.92
MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09
MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0)
Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49
Mg(SO4)2-2 1.663e-08 1.143e-08 -7.779 -7.942 -0.163 6.69
Na 1.227e-04
Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84
NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0)
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73
NaSO4- 2.408e-07 2.183e-07 -6.618 -6.661 -0.043 -15.24
NaOH 1.243e-21 1.246e-21 -20.905 -20.904 0.001 (0)
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09
HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.160 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09
S(6) 2.351e-04
SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04
MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83
CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50
NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84
Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49
HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0)
SO4-2 1.810e-04 1.216e-04 -3.742 -3.915 -0.173 17.83
MgSO4 2.841e-05 2.854e-05 -4.547 -4.545 0.002 -7.92
CaSO4 2.535e-05 2.541e-05 -4.596 -4.595 0.001 7.50
NaSO4- 2.408e-07 2.183e-07 -6.618 -6.661 -0.043 -15.24
Mg(SO4)2-2 1.663e-08 1.143e-08 -7.779 -7.942 -0.163 6.69
HSO4- 1.172e-09 1.059e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.657e-11 1.496e-11 -10.781 -10.825 -0.044 (0)
------------------------------Saturation indices-------------------------------
@ -1090,11 +1091,11 @@ S(6) 2.351e-04
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O

402
ex14.sel
View File

@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00
1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00
2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00
3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00
4 1.3035e-05 7.9897e-06 1.2375e-02 2.0059e+00 9.3149e+00 2.4888e+00
5 1.2625e-05 7.6873e-06 1.1591e-02 2.3392e+00 9.3565e+00 2.4865e+00
6 1.2652e-05 7.7097e-06 1.1203e-02 2.3871e+00 9.3613e+00 2.4841e+00
7 1.2855e-05 7.8626e-06 1.0972e-02 2.3063e+00 9.3510e+00 2.4818e+00
8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00
9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00
10 1.3833e-05 8.5963e-06 1.0578e-02 1.8915e+00 9.2945e+00 2.4757e+00
11 1.4214e-05 8.8822e-06 1.0481e-02 1.7565e+00 9.2738e+00 2.4739e+00
12 1.4614e-05 9.1817e-06 1.0391e-02 1.6301e+00 9.2531e+00 2.4723e+00
13 1.5031e-05 9.4944e-06 1.0306e-02 1.5127e+00 9.2325e+00 2.4708e+00
14 1.5466e-05 9.8202e-06 1.0226e-02 1.4036e+00 9.2119e+00 2.4694e+00
15 1.5919e-05 1.0160e-05 1.0151e-02 1.3025e+00 9.1915e+00 2.4681e+00
16 1.6391e-05 1.0514e-05 1.0078e-02 1.2086e+00 9.1712e+00 2.4669e+00
17 1.6884e-05 1.0884e-05 1.0009e-02 1.1215e+00 9.1510e+00 2.4658e+00
18 1.7399e-05 1.1270e-05 9.9436e-03 1.0406e+00 9.1309e+00 2.4647e+00
19 1.7937e-05 1.1673e-05 9.8806e-03 9.6530e-01 9.1108e+00 2.4638e+00
20 1.8500e-05 1.2095e-05 9.8202e-03 8.9530e-01 9.0907e+00 2.4629e+00
21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00
22 1.9705e-05 1.2999e-05 9.7066e-03 7.6955e-01 9.0507e+00 2.4613e+00
23 2.0352e-05 1.3483e-05 9.6531e-03 7.1311e-01 9.0306e+00 2.4605e+00
24 2.1030e-05 1.3992e-05 9.6016e-03 6.6055e-01 9.0106e+00 2.4599e+00
25 2.1742e-05 1.4526e-05 9.5519e-03 6.1160e-01 8.9904e+00 2.4593e+00
26 2.2490e-05 1.5086e-05 9.5040e-03 5.6601e-01 8.9703e+00 2.4587e+00
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32 2.7883e-05 1.9130e-05 9.2469e-03 3.5129e-01 8.8475e+00 2.4561e+00
33 2.8962e-05 1.9940e-05 9.2083e-03 3.2367e-01 8.8267e+00 2.4558e+00
34 3.0104e-05 2.0795e-05 9.1706e-03 2.9799e-01 8.8057e+00 2.4555e+00
35 3.1311e-05 2.1701e-05 9.1338e-03 2.7413e-01 8.7845e+00 2.4552e+00
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52 6.9004e-05 4.9965e-05 8.5627e-03 5.6563e-02 8.3917e+00 2.4529e+00
53 7.2890e-05 5.2879e-05 8.5268e-03 5.0970e-02 8.3661e+00 2.4529e+00
54 7.7076e-05 5.6019e-05 8.4899e-03 4.5865e-02 8.3401e+00 2.4528e+00
55 8.1590e-05 5.9404e-05 8.4518e-03 4.1211e-02 8.3138e+00 2.4528e+00
56 8.6463e-05 6.3058e-05 8.4123e-03 3.6975e-02 8.2872e+00 2.4527e+00
57 9.1728e-05 6.7006e-05 8.3712e-03 3.3125e-02 8.2602e+00 2.4527e+00
58 9.7424e-05 7.1277e-05 8.3283e-03 2.9633e-02 8.2328e+00 2.4527e+00
59 1.0359e-04 7.5902e-05 8.2834e-03 2.6469e-02 8.2051e+00 2.4526e+00
60 1.1028e-04 8.0915e-05 8.2362e-03 2.3609e-02 8.1769e+00 2.4526e+00
61 1.1753e-04 8.6353e-05 8.1864e-03 2.1027e-02 8.1485e+00 2.4526e+00
62 1.2540e-04 9.2259e-05 8.1338e-03 1.8701e-02 8.1196e+00 2.4526e+00
63 1.3396e-04 9.8677e-05 8.0781e-03 1.6609e-02 8.0904e+00 2.4526e+00
64 1.4327e-04 1.0566e-04 8.0188e-03 1.4732e-02 8.0608e+00 2.4526e+00
65 1.5340e-04 1.1326e-04 7.9557e-03 1.3050e-02 8.0308e+00 2.4525e+00
66 1.6443e-04 1.2153e-04 7.8884e-03 1.1547e-02 8.0006e+00 2.4525e+00
67 1.7646e-04 1.3055e-04 7.8163e-03 1.0206e-02 7.9700e+00 2.4525e+00
68 1.8956e-04 1.4037e-04 7.7391e-03 9.0127e-03 7.9391e+00 2.4525e+00
69 2.0385e-04 1.5109e-04 7.6564e-03 7.9523e-03 7.9079e+00 2.4525e+00
70 2.1943e-04 1.6277e-04 7.5675e-03 7.0121e-03 7.8764e+00 2.4525e+00
71 2.3641e-04 1.7551e-04 7.4721e-03 6.1803e-03 7.8448e+00 2.4525e+00
72 2.5491e-04 1.8938e-04 7.3695e-03 5.4460e-03 7.8129e+00 2.4525e+00
73 2.7506e-04 2.0449e-04 7.2594e-03 4.7990e-03 7.7810e+00 2.4525e+00
74 2.9698e-04 2.2093e-04 7.1411e-03 4.2301e-03 7.7490e+00 2.4525e+00
75 3.2079e-04 2.3879e-04 7.0142e-03 3.7309e-03 7.7170e+00 2.4525e+00
76 3.4663e-04 2.5817e-04 6.8783e-03 3.2935e-03 7.6850e+00 2.4525e+00
77 3.7460e-04 2.7915e-04 6.7329e-03 2.9111e-03 7.6532e+00 2.4525e+00
78 4.0481e-04 3.0180e-04 6.5777e-03 2.5772e-03 7.6216e+00 2.4525e+00
79 4.3735e-04 3.2620e-04 6.4126e-03 2.2861e-03 7.5903e+00 2.4525e+00
80 4.7228e-04 3.5239e-04 6.2375e-03 2.0328e-03 7.5594e+00 2.4525e+00
81 5.0964e-04 3.8040e-04 6.0523e-03 1.8125e-03 7.5290e+00 2.4525e+00
82 5.4942e-04 4.1023e-04 5.8574e-03 1.6212e-03 7.4993e+00 2.4525e+00
83 5.9159e-04 4.4185e-04 5.6532e-03 1.4552e-03 7.4702e+00 2.4525e+00
84 6.3606e-04 4.7519e-04 5.4403e-03 1.3112e-03 7.4419e+00 2.4525e+00
85 6.8269e-04 5.1015e-04 5.2195e-03 1.1863e-03 7.4144e+00 2.4524e+00
86 7.3129e-04 5.4658e-04 4.9919e-03 1.0781e-03 7.3880e+00 2.4524e+00
87 7.8148e-04 5.8445e-04 4.7587e-03 9.8433e-04 7.3626e+00 2.4524e+00
88 8.3234e-04 6.2418e-04 4.5208e-03 9.0282e-04 7.3382e+00 2.4524e+00
89 8.8427e-04 6.6480e-04 4.2805e-03 8.3217e-04 7.3150e+00 2.4524e+00
90 9.3689e-04 7.0600e-04 4.0393e-03 7.7092e-04 7.2930e+00 2.4524e+00
91 9.8982e-04 7.4749e-04 3.7990e-03 7.1779e-04 7.2722e+00 2.4524e+00
92 1.0426e-03 7.8893e-04 3.5610e-03 6.7168e-04 7.2528e+00 2.4524e+00
93 1.0950e-03 8.3003e-04 3.3272e-03 6.3161e-04 7.2345e+00 2.4524e+00
94 1.1465e-03 8.7047e-04 3.0990e-03 5.9677e-04 7.2175e+00 2.4524e+00
95 1.1967e-03 9.0999e-04 2.8778e-03 5.6644e-04 7.2018e+00 2.4524e+00
96 1.2455e-03 9.4832e-04 2.6648e-03 5.4001e-04 7.1872e+00 2.4524e+00
97 1.2924e-03 9.8524e-04 2.4609e-03 5.1695e-04 7.1738e+00 2.4524e+00
98 1.3373e-03 1.0206e-03 2.2671e-03 4.9681e-04 7.1614e+00 2.4524e+00
99 1.3800e-03 1.0542e-03 2.0838e-03 4.7920e-04 7.1502e+00 2.4524e+00
100 1.4204e-03 1.0859e-03 1.9114e-03 4.6379e-04 7.1398e+00 2.4524e+00
101 1.4583e-03 1.1157e-03 1.7502e-03 4.5028e-04 7.1305e+00 2.4524e+00
102 1.4938e-03 1.1436e-03 1.6001e-03 4.3843e-04 7.1219e+00 2.4524e+00
103 1.5268e-03 1.1696e-03 1.4610e-03 4.2803e-04 7.1142e+00 2.4524e+00
104 1.5574e-03 1.1936e-03 1.3326e-03 4.1889e-04 7.1072e+00 2.4524e+00
105 1.5857e-03 1.2158e-03 1.2145e-03 4.1085e-04 7.1009e+00 2.4524e+00
106 1.6116e-03 1.2361e-03 1.1063e-03 4.0378e-04 7.0953e+00 2.4524e+00
107 1.6354e-03 1.2547e-03 1.0075e-03 3.9755e-04 7.0902e+00 2.4524e+00
108 1.6572e-03 1.2717e-03 9.1753e-04 3.9205e-04 7.0856e+00 2.4524e+00
109 1.6770e-03 1.2872e-03 8.3580e-04 3.8721e-04 7.0815e+00 2.4524e+00
110 1.6949e-03 1.3012e-03 7.6174e-04 3.8293e-04 7.0778e+00 2.4524e+00
111 1.7112e-03 1.3139e-03 6.9479e-04 3.7915e-04 7.0745e+00 2.4524e+00
112 1.7260e-03 1.3253e-03 6.3437e-04 3.7582e-04 7.0715e+00 2.4524e+00
113 1.7393e-03 1.3356e-03 5.7995e-04 3.7287e-04 7.0689e+00 2.4524e+00
114 1.7513e-03 1.3449e-03 5.3101e-04 3.7026e-04 7.0665e+00 2.4524e+00
115 1.7621e-03 1.3532e-03 4.8706e-04 3.6796e-04 7.0644e+00 2.4524e+00
116 1.7719e-03 1.3606e-03 4.4765e-04 3.6592e-04 7.0626e+00 2.4524e+00
117 1.7806e-03 1.3673e-03 4.1234e-04 3.6411e-04 7.0609e+00 2.4524e+00
118 1.7884e-03 1.3732e-03 3.8074e-04 3.6251e-04 7.0594e+00 2.4524e+00
119 1.7955e-03 1.3785e-03 3.5249e-04 3.6110e-04 7.0581e+00 2.4524e+00
120 1.8018e-03 1.3833e-03 3.2725e-04 3.5985e-04 7.0569e+00 2.4524e+00
121 1.8074e-03 1.3875e-03 3.0472e-04 3.5874e-04 7.0559e+00 2.4524e+00
122 1.8125e-03 1.3912e-03 2.8462e-04 3.5776e-04 7.0549e+00 2.4524e+00
123 1.8170e-03 1.3945e-03 2.6670e-04 3.5689e-04 7.0541e+00 2.4524e+00
124 1.8211e-03 1.3975e-03 2.5074e-04 3.5611e-04 7.0534e+00 2.4524e+00
125 1.8247e-03 1.4001e-03 2.3651e-04 3.5543e-04 7.0527e+00 2.4524e+00
126 1.8279e-03 1.4024e-03 2.2385e-04 3.5483e-04 7.0521e+00 2.4524e+00
127 1.8308e-03 1.4044e-03 2.1258e-04 3.5429e-04 7.0516e+00 2.4524e+00
128 1.8334e-03 1.4062e-03 2.0256e-04 3.5382e-04 7.0512e+00 2.4524e+00
129 1.8358e-03 1.4078e-03 1.9364e-04 3.5339e-04 7.0507e+00 2.4524e+00
130 1.8378e-03 1.4092e-03 1.8571e-04 3.5302e-04 7.0504e+00 2.4524e+00
131 1.8397e-03 1.4104e-03 1.7866e-04 3.5269e-04 7.0501e+00 2.4524e+00
132 1.8414e-03 1.4115e-03 1.7239e-04 3.5240e-04 7.0498e+00 2.4524e+00
133 1.8429e-03 1.4125e-03 1.6682e-04 3.5214e-04 7.0495e+00 2.4524e+00
134 1.8443e-03 1.4133e-03 1.6187e-04 3.5191e-04 7.0493e+00 2.4524e+00
135 1.8455e-03 1.4140e-03 1.5748e-04 3.5171e-04 7.0491e+00 2.4524e+00
136 1.8466e-03 1.4146e-03 1.5357e-04 3.5153e-04 7.0489e+00 2.4524e+00
137 1.8476e-03 1.4152e-03 1.5011e-04 3.5137e-04 7.0488e+00 2.4524e+00
138 1.8485e-03 1.4156e-03 1.4703e-04 3.5123e-04 7.0486e+00 2.4524e+00
139 1.8493e-03 1.4160e-03 1.4429e-04 3.5110e-04 7.0485e+00 2.4524e+00
140 1.8500e-03 1.4164e-03 1.4186e-04 3.5099e-04 7.0484e+00 2.4524e+00
141 1.8507e-03 1.4166e-03 1.3971e-04 3.5090e-04 7.0483e+00 2.4524e+00
142 1.8513e-03 1.4169e-03 1.3779e-04 3.5081e-04 7.0482e+00 2.4524e+00
143 1.8518e-03 1.4171e-03 1.3609e-04 3.5074e-04 7.0482e+00 2.4524e+00
144 1.8524e-03 1.4172e-03 1.3459e-04 3.5067e-04 7.0481e+00 2.4524e+00
145 1.8528e-03 1.4174e-03 1.3325e-04 3.5061e-04 7.0480e+00 2.4524e+00
146 1.8532e-03 1.4175e-03 1.3206e-04 3.5056e-04 7.0480e+00 2.4524e+00
147 1.8536e-03 1.4176e-03 1.3100e-04 3.5051e-04 7.0479e+00 2.4524e+00
148 1.8540e-03 1.4176e-03 1.3007e-04 3.5047e-04 7.0479e+00 2.4524e+00
149 1.8543e-03 1.4176e-03 1.2924e-04 3.5044e-04 7.0479e+00 2.4524e+00
150 1.8546e-03 1.4177e-03 1.2850e-04 3.5041e-04 7.0478e+00 2.4524e+00
151 1.8549e-03 1.4177e-03 1.2784e-04 3.5038e-04 7.0478e+00 2.4524e+00
152 1.8552e-03 1.4177e-03 1.2726e-04 3.5036e-04 7.0478e+00 2.4524e+00
153 1.8555e-03 1.4176e-03 1.2675e-04 3.5033e-04 7.0478e+00 2.4524e+00
154 1.8557e-03 1.4176e-03 1.2629e-04 3.5032e-04 7.0478e+00 2.4524e+00
155 1.8559e-03 1.4176e-03 1.2588e-04 3.5030e-04 7.0477e+00 2.4524e+00
156 1.8561e-03 1.4175e-03 1.2552e-04 3.5029e-04 7.0477e+00 2.4524e+00
157 1.8563e-03 1.4175e-03 1.2520e-04 3.5028e-04 7.0477e+00 2.4524e+00
158 1.8565e-03 1.4174e-03 1.2492e-04 3.5027e-04 7.0477e+00 2.4524e+00
159 1.8567e-03 1.4173e-03 1.2467e-04 3.5026e-04 7.0477e+00 2.4524e+00
160 1.8569e-03 1.4173e-03 1.2444e-04 3.5025e-04 7.0477e+00 2.4524e+00
161 1.8571e-03 1.4172e-03 1.2425e-04 3.5025e-04 7.0477e+00 2.4524e+00
162 1.8572e-03 1.4171e-03 1.2407e-04 3.5024e-04 7.0477e+00 2.4524e+00
163 1.8574e-03 1.4170e-03 1.2391e-04 3.5024e-04 7.0477e+00 2.4524e+00
164 1.8575e-03 1.4169e-03 1.2377e-04 3.5023e-04 7.0477e+00 2.4524e+00
165 1.8577e-03 1.4168e-03 1.2365e-04 3.5023e-04 7.0477e+00 2.4524e+00
166 1.8578e-03 1.4168e-03 1.2354e-04 3.5023e-04 7.0477e+00 2.4524e+00
167 1.8580e-03 1.4167e-03 1.2345e-04 3.5023e-04 7.0477e+00 2.4524e+00
168 1.8581e-03 1.4166e-03 1.2336e-04 3.5023e-04 7.0477e+00 2.4524e+00
169 1.8582e-03 1.4165e-03 1.2328e-04 3.5023e-04 7.0477e+00 2.4524e+00
170 1.8583e-03 1.4164e-03 1.2322e-04 3.5023e-04 7.0477e+00 2.4524e+00
171 1.8585e-03 1.4163e-03 1.2316e-04 3.5023e-04 7.0477e+00 2.4524e+00
172 1.8586e-03 1.4162e-03 1.2310e-04 3.5023e-04 7.0477e+00 2.4524e+00
173 1.8587e-03 1.4161e-03 1.2306e-04 3.5023e-04 7.0477e+00 2.4524e+00
174 1.8588e-03 1.4160e-03 1.2301e-04 3.5023e-04 7.0477e+00 2.4524e+00
175 1.8590e-03 1.4159e-03 1.2298e-04 3.5023e-04 7.0477e+00 2.4524e+00
176 1.8591e-03 1.4158e-03 1.2294e-04 3.5023e-04 7.0477e+00 2.4524e+00
177 1.8592e-03 1.4157e-03 1.2291e-04 3.5023e-04 7.0477e+00 2.4524e+00
178 1.8593e-03 1.4156e-03 1.2289e-04 3.5023e-04 7.0477e+00 2.4524e+00
179 1.8594e-03 1.4155e-03 1.2286e-04 3.5024e-04 7.0477e+00 2.4524e+00
180 1.8595e-03 1.4154e-03 1.2284e-04 3.5024e-04 7.0477e+00 2.4524e+00
181 1.8596e-03 1.4153e-03 1.2283e-04 3.5024e-04 7.0477e+00 2.4524e+00
182 1.8597e-03 1.4152e-03 1.2281e-04 3.5024e-04 7.0477e+00 2.4524e+00
183 1.8598e-03 1.4151e-03 1.2279e-04 3.5024e-04 7.0477e+00 2.4524e+00
184 1.8599e-03 1.4150e-03 1.2278e-04 3.5025e-04 7.0477e+00 2.4524e+00
185 1.8601e-03 1.4150e-03 1.2277e-04 3.5025e-04 7.0477e+00 2.4524e+00
186 1.8602e-03 1.4149e-03 1.2276e-04 3.5025e-04 7.0477e+00 2.4524e+00
187 1.8603e-03 1.4148e-03 1.2275e-04 3.5025e-04 7.0477e+00 2.4524e+00
188 1.8604e-03 1.4147e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00
189 1.8605e-03 1.4146e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00
190 1.8606e-03 1.4145e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00
191 1.8607e-03 1.4144e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00
192 1.8608e-03 1.4143e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00
193 1.8608e-03 1.4142e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00
194 1.8609e-03 1.4141e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00
195 1.8610e-03 1.4140e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00
196 1.8611e-03 1.4140e-03 1.2271e-04 3.5028e-04 7.0477e+00 2.4524e+00
197 1.8612e-03 1.4139e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
198 1.8613e-03 1.4138e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
199 1.8614e-03 1.4137e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
200 1.8615e-03 1.4136e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
1 4.6311e-01 1.6336e-01 5.4020e+00 2.5000e-02 5.8810e+00 0.0000e+00
1 3.3982e-04 2.4501e-04 9.3753e-02 1.5319e-03 7.2305e+00 2.5031e+00
2 2.7841e-05 1.8927e-05 2.3197e-02 1.8488e-01 8.6742e+00 2.5029e+00
3 1.4871e-05 9.3459e-06 1.4410e-02 1.2141e+00 9.1757e+00 2.5017e+00
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184 1.8599e-03 1.4151e-03 1.2278e-04 3.5369e-04 7.0477e+00 2.4625e+00
185 1.8600e-03 1.4150e-03 1.2277e-04 3.5369e-04 7.0477e+00 2.4625e+00
186 1.8601e-03 1.4149e-03 1.2276e-04 3.5369e-04 7.0477e+00 2.4625e+00
187 1.8602e-03 1.4148e-03 1.2275e-04 3.5369e-04 7.0477e+00 2.4625e+00
188 1.8603e-03 1.4147e-03 1.2274e-04 3.5369e-04 7.0477e+00 2.4625e+00
189 1.8604e-03 1.4146e-03 1.2274e-04 3.5370e-04 7.0477e+00 2.4625e+00
190 1.8605e-03 1.4145e-03 1.2273e-04 3.5370e-04 7.0477e+00 2.4625e+00
191 1.8606e-03 1.4145e-03 1.2272e-04 3.5370e-04 7.0477e+00 2.4625e+00
192 1.8607e-03 1.4144e-03 1.2272e-04 3.5370e-04 7.0477e+00 2.4625e+00
193 1.8608e-03 1.4143e-03 1.2271e-04 3.5371e-04 7.0477e+00 2.4625e+00
194 1.8609e-03 1.4142e-03 1.2271e-04 3.5371e-04 7.0477e+00 2.4625e+00
195 1.8610e-03 1.4141e-03 1.2271e-04 3.5371e-04 7.0477e+00 2.4625e+00
196 1.8611e-03 1.4140e-03 1.2270e-04 3.5371e-04 7.0477e+00 2.4625e+00
197 1.8612e-03 1.4139e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00
198 1.8613e-03 1.4138e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00
199 1.8614e-03 1.4137e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00
200 1.8615e-03 1.4137e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00

143
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -78,12 +79,12 @@ Initial solution 1.
pH = 6.200
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 37
Specific Conductance (µS/cm, 25°C) = 38
Density (g/cm³) = 0.99708
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89033
Viscosity (mPa s) = 0.89038
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.852e-04
Ionic strength (mol/kgw) = 4.851e-04
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.825e-04
Total CO2 (mol/kg) = 7.825e-04
@ -104,52 +105,54 @@ Initial solution 1.
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 7.825e-04
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.57
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47
NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11
MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47
NaHCO3 3.640e-08 3.641e-08 -7.439 -7.439 0.000 31.73
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -3.97
KHCO3 3.902e-09 3.902e-09 -8.409 -8.409 0.000 41.03
(CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60
MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
Ca 7.800e-05
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
CaSO4 1.108e-07 1.108e-07 -6.955 -6.955 0.000 7.50
CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0)
CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0)
CaHSO4+ 4.713e-13 4.596e-13 -12.327 -12.338 -0.011 (0)
Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0)
H(0) 5.636e-24
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
K 2.800e-05
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32
K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KHCO3 3.902e-09 3.902e-09 -8.409 -8.409 0.000 41.03
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13
Mg 2.900e-05
Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47
MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83
MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47
MgSO4 6.066e-08 6.067e-08 -7.217 -7.217 0.000 -7.92
MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91
Mg(SO4)2-2 1.957e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04
Na 1.340e-04
Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00
NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50
NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0)
Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 3.640e-08 3.641e-08 -7.439 -7.439 0.000 31.73
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22
NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
S(6) 1.000e-05
SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75
CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50
MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83
NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50
KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32
HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27
Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91
CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0)
SO4-2 9.805e-06 8.873e-06 -5.009 -5.052 -0.043 15.25
CaSO4 1.108e-07 1.108e-07 -6.955 -6.955 0.000 7.50
MgSO4 6.066e-08 6.067e-08 -7.217 -7.217 0.000 -7.92
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13
HSO4- 5.582e-10 5.443e-10 -9.253 -9.264 -0.011 40.27
Mg(SO4)2-2 1.957e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04
CaHSO4+ 4.713e-13 4.596e-13 -12.327 -12.338 -0.011 (0)
Si 2.730e-04
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
@ -159,7 +162,7 @@ Si 2.730e-04
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.93 -9.20 -4.28 CaSO4
Anhydrite -4.93 -9.21 -4.28 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3
Arcanite -12.30 -14.18 -1.88 K2SO4
Calcite -3.30 -11.78 -8.48 CaCO3
@ -167,13 +170,13 @@ Si 2.730e-04
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2
Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.21 -4.58 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl
Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.63 -1.16 MgSO4:H2O
Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.64 -1.16 MgSO4:H2O
Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O
O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2
@ -206,10 +209,10 @@ Initial solution 2.
pH = 6.800
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 95
Specific Conductance (µS/cm, 25°C) = 97
Density (g/cm³) = 0.99712
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89066
Viscosity (mPa s) = 0.89080
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.313e-03
Mass of water (kg) = 1.000e+00
@ -231,53 +234,55 @@ Initial solution 2.
OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.199e-03
HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56
HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.58
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48
CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05
NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.230e-07 5.982e-07 -6.206 -6.223 -0.018 5.48
CO3-2 2.971e-07 2.532e-07 -6.527 -6.597 -0.069 -3.92
NaHCO3 1.851e-07 1.852e-07 -6.733 -6.732 0.000 31.73
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
KHCO3 1.467e-08 1.467e-08 -7.834 -7.834 0.000 41.03
MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
(CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87
(CO2)2 1.706e-09 1.707e-09 -8.768 -8.768 0.000 68.87
Ca 2.600e-04
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68
CaSO4 7.878e-07 7.880e-07 -6.104 -6.103 0.000 7.50
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0)
CaHSO4+ 8.550e-13 8.209e-13 -12.068 -12.086 -0.018 (0)
Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0)
H(0) 3.555e-25
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
K 4.000e-05
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01
KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43
K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01
KHCO3 1.467e-08 1.467e-08 -7.834 -7.834 0.000 41.03
KSO4- 1.231e-08 1.183e-08 -7.910 -7.927 -0.017 14.15
Mg 7.101e-05
Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81
MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48
MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83
MgHCO3+ 6.230e-07 5.982e-07 -6.206 -6.223 -0.018 5.48
MgSO4 3.168e-07 3.170e-07 -6.499 -6.499 0.000 -7.92
MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0)
Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32
Mg(SO4)2-2 2.476e-11 2.116e-11 -10.606 -10.675 -0.068 -3.36
Na 2.590e-04
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47
NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00
NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55
NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0)
Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47
NaHCO3 1.851e-07 1.852e-07 -6.733 -6.732 0.000 31.73
NaSO4- 8.532e-08 8.198e-08 -7.069 -7.086 -0.017 -20.41
NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
S(6) 2.500e-05
SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81
CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50
MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83
NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55
KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43
HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28
Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32
CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0)
SO4-2 2.380e-05 2.026e-05 -4.623 -4.693 -0.070 15.76
CaSO4 7.878e-07 7.880e-07 -6.104 -6.103 0.000 7.50
MgSO4 3.168e-07 3.170e-07 -6.499 -6.499 0.000 -7.92
NaSO4- 8.532e-08 8.198e-08 -7.069 -7.086 -0.017 -20.41
KSO4- 1.231e-08 1.183e-08 -7.910 -7.927 -0.017 14.15
HSO4- 3.252e-10 3.123e-10 -9.488 -9.505 -0.018 40.28
Mg(SO4)2-2 2.476e-11 2.116e-11 -10.606 -10.675 -0.068 -3.36
CaHSO4+ 8.550e-13 8.209e-13 -12.068 -12.086 -0.018 (0)
Si 4.100e-04
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
@ -287,9 +292,9 @@ Si 4.100e-04
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4
Anhydrite -4.08 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3
Arcanite -11.64 -13.52 -1.88 K2SO4
Arcanite -11.65 -13.53 -1.88 K2SO4
Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
@ -299,9 +304,9 @@ Si 4.100e-04
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.71 -8.14 1.57 NaCl
Halite -9.72 -8.15 1.57 NaCl
Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O
Kieserite -7.75 -8.92 -1.16 MgSO4:H2O
Kieserite -7.76 -8.92 -1.16 MgSO4:H2O
Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2
@ -364,7 +369,7 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , )
Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , )
@ -426,7 +431,7 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , )
CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05)

28
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@ -90,10 +90,10 @@ Initial solution 1. Black Sea water
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 30482
Density (g/cm³) = 1.01090
Volume (L) = 1.00790
Viscosity (mPa s) = 0.92638
Specific Conductance (µS/cm, 25°C) = 29775
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -138,8 +138,8 @@ Mg 2.807e-02
Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices-------------------------------
@ -212,14 +212,14 @@ Initial solution 2. Composition during halite precipitation
pH = 5.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189938
Density (g/cm³) = 1.27454
Volume (L) = 1.12971
Viscosity (mPa s) = 3.68619
Specific Conductance (µS/cm, 25°C) = 149839
Density (g/cm³) = 1.27237
Volume (L) = 1.13163
Viscosity (mPa s) = 3.75438
Activity of water = 0.678
Ionic strength (mol/kgw) = 1.111e+01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.522e-06
Total alkalinity (eq/kg) = 7.463e-06
Total CO2 (mol/kg) = 6.950e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 4.629e-02
@ -258,8 +258,8 @@ Mg 2.354e+00
Na 2.720e+00
Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22
S(6) 8.986e-01
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39
HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.53
HSO4- 2.897e-06 2.329e-06 -5.538 -5.633 -0.095 42.44
------------------------------Saturation indices-------------------------------
@ -324,7 +324,7 @@ Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+00 + 0.000e+00 = 5.000e+00
Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06
Alkalinity 7.463e-06 + -1.866e-07 = 7.277e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 6.950e-06 + 1.737e-07 = 7.123e-06
Ca 0.000e+00 + 0.000e+00 = 0.000e+00

360
ex17b.out
View File

@ -92,10 +92,10 @@ Initial solution 1. Black Sea water
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 30482
Density (g/cm³) = 1.01090
Volume (L) = 1.00790
Viscosity (mPa s) = 0.92638
Specific Conductance (µS/cm, 25°C) = 29775
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -140,8 +140,8 @@ Mg 2.807e-02
Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices-------------------------------
@ -255,10 +255,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00
pH = 8.000 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 30482
Density (g/cm³) = 1.01090
Volume (L) = 1.00790
Viscosity (mPa s) = 0.92638
Specific Conductance (µS/cm, 25°C) = 29775
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -303,8 +303,8 @@ Mg 2.807e-02
Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices-------------------------------
@ -414,10 +414,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.848 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 73783
Density (g/cm³) = 1.03526
Specific Conductance (µS/cm, 25°C) = 73054
Density (g/cm³) = 1.03527
Volume (L) = 0.35767
Viscosity (mPa s) = 0.99317
Viscosity (mPa s) = 0.99372
Activity of water = 0.972
Ionic strength (mol/kgw) = 1.065e+00
Mass of water (kg) = 3.514e-01
@ -445,7 +445,7 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00
Br 1.252e-03
Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39
C(4) 6.589e-04
HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.27
HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.28
CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59
MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09
CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43
@ -462,8 +462,8 @@ Mg 7.987e-02
Na 7.238e-01
Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27
S(6) 4.345e-02
SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.70
HSO4- 5.845e-09 3.572e-09 -8.233 -8.447 -0.214 41.13
SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.50
HSO4- 5.966e-09 3.646e-09 -8.224 -8.438 -0.214 41.13
------------------------------Saturation indices-------------------------------
@ -573,10 +573,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.793 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 88277
Density (g/cm³) = 1.04463
Specific Conductance (µS/cm, 25°C) = 88022
Density (g/cm³) = 1.04464
Volume (L) = 0.28547
Viscosity (mPa s) = 1.02147
Viscosity (mPa s) = 1.02215
Activity of water = 0.965
Ionic strength (mol/kgw) = 1.340e+00
Mass of water (kg) = 2.794e-01
@ -621,8 +621,8 @@ Mg 1.005e-01
Na 9.105e-01
Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14
S(6) 5.466e-02
SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.17
HSO4- 6.924e-09 4.119e-09 -8.160 -8.385 -0.226 41.22
SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.11
HSO4- 7.066e-09 4.204e-09 -8.151 -8.376 -0.226 41.22
------------------------------Saturation indices-------------------------------
@ -732,10 +732,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00
pH = 7.710 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 110217
Density (g/cm³) = 1.06017
Specific Conductance (µS/cm, 25°C) = 110997
Density (g/cm³) = 1.06016
Volume (L) = 0.21331
Viscosity (mPa s) = 1.07209
Viscosity (mPa s) = 1.07296
Activity of water = 0.952
Ionic strength (mol/kgw) = 1.805e+00
Mass of water (kg) = 2.073e-01
@ -765,7 +765,7 @@ Br 2.123e-03
C(4) 5.530e-04
HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42
MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09
CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.21
CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.22
CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43
Ca 2.664e-02
Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03
@ -780,8 +780,8 @@ Mg 1.354e-01
Na 1.227e+00
Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06
S(6) 7.367e-02
SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.87
HSO4- 8.654e-09 4.964e-09 -8.063 -8.304 -0.241 41.36
SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 21.01
HSO4- 8.832e-09 5.066e-09 -8.054 -8.295 -0.241 41.36
------------------------------Saturation indices-------------------------------
@ -891,10 +891,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00
pH = 7.595 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 147344
Density (g/cm³) = 1.09024
Volume (L) = 0.14119
Viscosity (mPa s) = 1.18521
Specific Conductance (µS/cm, 25°C) = 149856
Density (g/cm³) = 1.09018
Volume (L) = 0.14120
Viscosity (mPa s) = 1.18635
Activity of water = 0.923
Ionic strength (mol/kgw) = 2.742e+00
Mass of water (kg) = 1.352e-01
@ -924,7 +924,7 @@ Br 3.255e-03
C(4) 4.882e-04
HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65
MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09
CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.92
CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.93
CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43
Ca 3.443e-02
Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60
@ -939,8 +939,8 @@ Mg 2.076e-01
Na 1.881e+00
Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40
S(6) 1.067e-01
SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.05
HSO4- 1.074e-08 5.820e-09 -7.969 -8.235 -0.266 41.57
SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.52
HSO4- 1.096e-08 5.940e-09 -7.960 -8.226 -0.266 41.57
------------------------------Saturation indices-------------------------------
@ -1050,10 +1050,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.573 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 161102
Density (g/cm³) = 1.10245
Volume (L) = 0.12316
Viscosity (mPa s) = 1.23782
Specific Conductance (µS/cm, 25°C) = 163778
Density (g/cm³) = 1.10237
Volume (L) = 0.12317
Viscosity (mPa s) = 1.23905
Activity of water = 0.909
Ionic strength (mol/kgw) = 3.136e+00
Mass of water (kg) = 1.172e-01
@ -1098,8 +1098,8 @@ Mg 2.396e-01
Na 2.171e+00
Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52
S(6) 1.162e-01
SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 22.49
HSO4- 1.060e-08 5.624e-09 -7.975 -8.250 -0.275 41.65
SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.07
HSO4- 1.081e-08 5.739e-09 -7.966 -8.241 -0.275 41.65
------------------------------Saturation indices-------------------------------
@ -1209,10 +1209,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00
pH = 7.546 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 177871
Density (g/cm³) = 1.11861
Volume (L) = 0.10514
Viscosity (mPa s) = 1.31475
Specific Conductance (µS/cm, 25°C) = 180007
Density (g/cm³) = 1.11850
Volume (L) = 0.10515
Viscosity (mPa s) = 1.31607
Activity of water = 0.890
Ionic strength (mol/kgw) = 3.673e+00
Mass of water (kg) = 9.912e-02
@ -1240,9 +1240,9 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00
Br 4.441e-03
Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96
C(4) 5.058e-04
HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.72
HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.73
MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09
CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.41
CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.42
CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43
Ca 2.998e-02
Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20
@ -1257,8 +1257,8 @@ Mg 2.832e-01
Na 2.566e+00
Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68
S(6) 1.287e-01
SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.04
HSO4- 1.044e-08 5.390e-09 -7.981 -8.268 -0.287 41.74
SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.77
HSO4- 1.065e-08 5.501e-09 -7.973 -8.260 -0.287 41.74
------------------------------Saturation indices-------------------------------
@ -1368,10 +1368,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00
pH = 7.508 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 198669
Density (g/cm³) = 1.14104
Volume (L) = 0.08715
Viscosity (mPa s) = 1.43745
Specific Conductance (µS/cm, 25°C) = 198384
Density (g/cm³) = 1.14090
Volume (L) = 0.08716
Viscosity (mPa s) = 1.43886
Activity of water = 0.861
Ionic strength (mol/kgw) = 4.446e+00
Mass of water (kg) = 8.107e-02
@ -1416,8 +1416,8 @@ Mg 3.463e-01
Na 3.138e+00
Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88
S(6) 1.463e-01
SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 23.76
HSO4- 1.028e-08 5.113e-09 -7.988 -8.291 -0.303 41.85
SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.69
HSO4- 1.049e-08 5.218e-09 -7.979 -8.282 -0.303 41.85
------------------------------Saturation indices-------------------------------
@ -1527,10 +1527,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00
pH = 7.454 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 224762
Density (g/cm³) = 1.17441
Volume (L) = 0.06920
Viscosity (mPa s) = 1.66148
Specific Conductance (µS/cm, 25°C) = 216929
Density (g/cm³) = 1.17419
Volume (L) = 0.06922
Viscosity (mPa s) = 1.66307
Activity of water = 0.811
Ionic strength (mol/kgw) = 5.663e+00
Mass of water (kg) = 6.302e-02
@ -1575,8 +1575,8 @@ Mg 4.454e-01
Na 4.036e+00
Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18
S(6) 1.742e-01
SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 24.79
HSO4- 1.023e-08 4.788e-09 -7.990 -8.320 -0.330 42.00
SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 25.99
HSO4- 1.044e-08 4.886e-09 -7.981 -8.311 -0.330 42.00
------------------------------Saturation indices-------------------------------
@ -1686,10 +1686,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00
pH = 7.359 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 249347
Density (g/cm³) = 1.21449
Volume (L) = 0.05087
Viscosity (mPa s) = 2.02761
Specific Conductance (µS/cm, 25°C) = 226117
Density (g/cm³) = 1.21418
Volume (L) = 0.05088
Viscosity (mPa s) = 2.03087
Activity of water = 0.739
Ionic strength (mol/kgw) = 7.301e+00
Mass of water (kg) = 4.504e-02
@ -1734,8 +1734,8 @@ Mg 6.232e-01
Na 5.118e+00
Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53
S(6) 1.916e-01
SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 26.00
HSO4- 9.651e-09 4.224e-09 -8.015 -8.374 -0.359 42.17
SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.52
HSO4- 9.849e-09 4.310e-09 -8.007 -8.365 -0.359 42.17
------------------------------Saturation indices-------------------------------
@ -1845,10 +1845,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00
pH = 7.364 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 236925
Density (g/cm³) = 1.22037
Volume (L) = 0.03049
Viscosity (mPa s) = 2.19147
Specific Conductance (µS/cm, 25°C) = 214023
Density (g/cm³) = 1.21997
Volume (L) = 0.03050
Viscosity (mPa s) = 2.19817
Activity of water = 0.729
Ionic strength (mol/kgw) = 7.901e+00
Mass of water (kg) = 2.709e-02
@ -1893,8 +1893,8 @@ Mg 1.036e+00
Na 4.391e+00
Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64
S(6) 2.312e-01
SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 26.41
HSO4- 8.284e-09 4.332e-09 -8.082 -8.363 -0.281 42.22
SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.04
HSO4- 8.454e-09 4.421e-09 -8.073 -8.354 -0.281 42.22
------------------------------Saturation indices-------------------------------
@ -2004,10 +2004,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00
pH = 7.367 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 231007
Density (g/cm³) = 1.22383
Volume (L) = 0.02540
Viscosity (mPa s) = 2.29181
Specific Conductance (µS/cm, 25°C) = 207654
Density (g/cm³) = 1.22336
Volume (L) = 0.02541
Viscosity (mPa s) = 2.30055
Activity of water = 0.724
Ionic strength (mol/kgw) = 8.219e+00
Mass of water (kg) = 2.260e-02
@ -2029,7 +2029,7 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.52
OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.53
H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00
H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07
Br 1.947e-02
@ -2052,8 +2052,8 @@ Mg 1.242e+00
Na 4.043e+00
Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71
S(6) 2.554e-01
SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 26.62
HSO4- 7.711e-09 4.394e-09 -8.113 -8.357 -0.244 42.24
SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 28.31
HSO4- 7.870e-09 4.484e-09 -8.104 -8.348 -0.244 42.24
------------------------------Saturation indices-------------------------------
@ -2139,7 +2139,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.326e-06
Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06
Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00
Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04
Glauberite -0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04
Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04
Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02
Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00
@ -2163,10 +2163,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00
pH = 7.371 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 222459
Density (g/cm³) = 1.22975
Volume (L) = 0.02032
Viscosity (mPa s) = 2.47250
Specific Conductance (µS/cm, 25°C) = 197529
Density (g/cm³) = 1.22919
Volume (L) = 0.02033
Viscosity (mPa s) = 2.48495
Activity of water = 0.714
Ionic strength (mol/kgw) = 8.723e+00
Mass of water (kg) = 1.810e-02
@ -2211,8 +2211,8 @@ Mg 1.550e+00
Na 3.544e+00
Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80
S(6) 2.985e-01
SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 26.96
HSO4- 6.970e-09 4.496e-09 -8.157 -8.347 -0.190 42.28
SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 28.72
HSO4- 7.113e-09 4.588e-09 -8.148 -8.338 -0.190 42.28
------------------------------Saturation indices-------------------------------
@ -2233,7 +2233,7 @@ S(6) 2.985e-01
Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O
Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.65 -0.15 1.50 H2O
@ -2322,10 +2322,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00
pH = 7.375 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 213703
Density (g/cm³) = 1.23728
Volume (L) = 0.01674
Viscosity (mPa s) = 2.71674
Specific Conductance (µS/cm, 25°C) = 185821
Density (g/cm³) = 1.23656
Volume (L) = 0.01675
Viscosity (mPa s) = 2.73450
Activity of water = 0.702
Ionic strength (mol/kgw) = 9.307e+00
Mass of water (kg) = 1.493e-02
@ -2347,7 +2347,7 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.89
OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.88
H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00
H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07
Br 2.947e-02
@ -2355,7 +2355,7 @@ Br 2.947e-02
C(4) 3.330e-03
MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09
HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90
CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.52
CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.51
CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43
Ca 7.467e-03
Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02
@ -2370,8 +2370,8 @@ Mg 1.880e+00
Na 3.045e+00
Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91
S(6) 3.561e-01
SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 27.32
HSO4- 6.314e-09 4.618e-09 -8.200 -8.336 -0.136 42.32
SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 29.18
HSO4- 6.444e-09 4.713e-09 -8.191 -8.327 -0.136 42.32
------------------------------Saturation indices-------------------------------
@ -2457,7 +2457,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.803e-07
Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06
Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00
Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05
Glauberite -0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05
Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05
Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03
Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00
@ -2481,10 +2481,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 210567
Density (g/cm³) = 1.24041
Volume (L) = 0.01573
Viscosity (mPa s) = 2.82291
Specific Conductance (µS/cm, 25°C) = 181272
Density (g/cm³) = 1.23961
Volume (L) = 0.01574
Viscosity (mPa s) = 2.84317
Activity of water = 0.697
Ionic strength (mol/kgw) = 9.534e+00
Mass of water (kg) = 1.403e-02
@ -2493,8 +2493,8 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18
Iterations = 32
Gamma iterations = 6
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.68139
Density of water = 0.99704
Total H = 1.557491e+00
@ -2529,8 +2529,8 @@ Mg 2.001e+00
Na 2.871e+00
Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95
S(6) 3.809e-01
SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 27.46
HSO4- 6.104e-09 4.667e-09 -8.214 -8.331 -0.117 42.34
SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 29.36
HSO4- 6.229e-09 4.763e-09 -8.206 -8.322 -0.117 42.34
------------------------------Saturation indices-------------------------------
@ -2551,7 +2551,7 @@ S(6) 3.809e-01
Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O
Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O
@ -2613,7 +2613,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00
Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07
Calcite 0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06
Calcite -0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06
Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00
Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05
@ -2640,10 +2640,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00
pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 207036
Density (g/cm³) = 1.24421
Volume (L) = 0.01471
Viscosity (mPa s) = 2.95651
Specific Conductance (µS/cm, 25°C) = 175925
Density (g/cm³) = 1.24332
Volume (L) = 0.01472
Viscosity (mPa s) = 2.98015
Activity of water = 0.691
Ionic strength (mol/kgw) = 9.803e+00
Mass of water (kg) = 1.313e-02
@ -2686,10 +2686,10 @@ Mg 2.139e+00
MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09
MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0)
Na 2.680e+00
Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 1.99
Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 2.00
S(6) 4.118e-01
SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 27.62
HSO4- 5.883e-09 4.725e-09 -8.230 -8.326 -0.095 42.36
SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 29.56
HSO4- 6.004e-09 4.822e-09 -8.222 -8.317 -0.095 42.36
------------------------------Saturation indices-------------------------------
@ -2703,7 +2703,7 @@ S(6) 4.118e-01
Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.01 -11.89 -10.88 Mg(OH)2
Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -2.14 2.28 4.42 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2
@ -2799,10 +2799,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04
pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 202501
Density (g/cm³) = 1.24735
Volume (L) = 0.01368
Viscosity (mPa s) = 3.09874
Specific Conductance (µS/cm, 25°C) = 169804
Density (g/cm³) = 1.24638
Volume (L) = 0.01369
Viscosity (mPa s) = 3.12540
Activity of water = 0.686
Ionic strength (mol/kgw) = 1.005e+01
Mass of water (kg) = 1.221e-02
@ -2811,8 +2811,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04
Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32
Iterations = 23
Gamma iterations = 5
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 1.75312
Density of water = 0.99704
Total H = 1.355889e+00
@ -2847,8 +2847,8 @@ Mg 2.276e+00
Na 2.509e+00
Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04
S(6) 4.419e-01
SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 27.77
HSO4- 5.641e-09 4.763e-09 -8.249 -8.322 -0.074 42.37
SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 29.75
HSO4- 5.757e-09 4.861e-09 -8.240 -8.313 -0.074 42.37
------------------------------Saturation indices-------------------------------
@ -2935,7 +2935,7 @@ Calcite 0.00 -8.41 -8.41 3.121e-04 3.058e-04 -6.308e-06
Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00
Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04
Gypsum 0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06
Gypsum -0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06
Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03
Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00
Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00
@ -2958,10 +2958,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04
pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 196990
Density (g/cm³) = 1.25038
Volume (L) = 0.01263
Viscosity (mPa s) = 3.26247
Specific Conductance (µS/cm, 25°C) = 162768
Density (g/cm³) = 1.24930
Volume (L) = 0.01264
Viscosity (mPa s) = 3.29229
Activity of water = 0.680
Ionic strength (mol/kgw) = 1.029e+01
Mass of water (kg) = 1.130e-02
@ -3006,8 +3006,8 @@ Mg 2.423e+00
Na 2.341e+00
Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08
S(6) 4.744e-01
SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 27.91
HSO4- 5.377e-09 4.790e-09 -8.269 -8.320 -0.050 42.39
SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 29.93
HSO4- 5.488e-09 4.888e-09 -8.261 -8.311 -0.050 42.39
------------------------------Saturation indices-------------------------------
@ -3030,7 +3030,7 @@ S(6) 4.744e-01
Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.58 1.58 NaCl
Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O
@ -3093,7 +3093,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.369e-07
Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06
Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00
Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04
Glauberite 0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04
Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05
Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03
Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00
@ -3117,10 +3117,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04
pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 193305
Density (g/cm³) = 1.25269
Volume (L) = 0.01200
Viscosity (mPa s) = 3.38595
Specific Conductance (µS/cm, 25°C) = 157939
Density (g/cm³) = 1.25155
Volume (L) = 0.01201
Viscosity (mPa s) = 3.41850
Activity of water = 0.676
Ionic strength (mol/kgw) = 1.047e+01
Mass of water (kg) = 1.075e-02
@ -3165,8 +3165,8 @@ Mg 2.524e+00
Na 2.227e+00
Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11
S(6) 4.989e-01
SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 28.02
HSO4- 5.210e-09 4.811e-09 -8.283 -8.318 -0.035 42.40
SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 30.06
HSO4- 5.318e-09 4.910e-09 -8.274 -8.309 -0.035 42.40
------------------------------Saturation indices-------------------------------
@ -3187,7 +3187,7 @@ S(6) 4.989e-01
Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O
Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
@ -3252,12 +3252,12 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.978e-07
Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06
Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00
Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04
Glauberite 0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04
Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05
Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03
Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00
Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
-----------------------------Solution composition------------------------------
@ -3276,10 +3276,10 @@ Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
pH = 7.376 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 189287
Density (g/cm³) = 1.25552
Volume (L) = 0.01138
Viscosity (mPa s) = 3.53535
Specific Conductance (µS/cm, 25°C) = 152554
Density (g/cm³) = 1.25429
Volume (L) = 0.01139
Viscosity (mPa s) = 3.57162
Activity of water = 0.672
Ionic strength (mol/kgw) = 1.068e+01
Mass of water (kg) = 1.020e-02
@ -3324,8 +3324,8 @@ Mg 2.638e+00
Na 2.104e+00
Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15
S(6) 5.286e-01
SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 28.14
HSO4- 5.038e-09 4.837e-09 -8.298 -8.315 -0.018 42.41
SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 30.21
HSO4- 5.141e-09 4.936e-09 -8.289 -8.307 -0.018 42.41
------------------------------Saturation indices-------------------------------
@ -3346,7 +3346,7 @@ S(6) 5.286e-01
Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O
Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.17 1.50 H2O
@ -3369,7 +3369,7 @@ S(6) 5.286e-01
Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O
Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O
Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.73 0.17 0.90 KCl
@ -3411,7 +3411,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07
Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06
Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00
Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04
Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04
Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03
Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03
Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00
@ -3435,10 +3435,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 185142
Density (g/cm³) = 1.25892
Volume (L) = 0.01080
Viscosity (mPa s) = 3.70710
Specific Conductance (µS/cm, 25°C) = 146876
Density (g/cm³) = 1.25755
Volume (L) = 0.01081
Viscosity (mPa s) = 3.74839
Activity of water = 0.667
Ionic strength (mol/kgw) = 1.091e+01
Mass of water (kg) = 9.689e-03
@ -3447,7 +3447,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60
Iterations = 13
Iterations = 11
Gamma iterations = 4
Osmotic coefficient = 1.89560
Density of water = 0.99704
@ -3460,7 +3460,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.86
OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.87
H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00
H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07
Br 4.542e-02
@ -3468,23 +3468,23 @@ Br 4.542e-02
C(4) 9.222e-03
MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09
HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14
CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.21
CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.22
CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43
Ca 4.617e-03
Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.43
Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.42
Cl 6.294e+00
Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69
K 2.293e-01
K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.24
K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.25
Mg 2.756e+00
Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.68
Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.67
MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09
MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0)
Na 1.983e+00
Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18
S(6) 5.653e-01
SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 28.27
HSO4- 4.875e-09 4.864e-09 -8.312 -8.313 -0.001 42.42
SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 30.38
HSO4- 4.975e-09 4.964e-09 -8.303 -8.304 -0.001 42.42
------------------------------Saturation indices-------------------------------
@ -3505,7 +3505,7 @@ S(6) 5.653e-01
Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O
@ -3570,7 +3570,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07
Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05
Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00
Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04
Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04
Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00
Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03
Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00
@ -3594,10 +3594,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04
pH = 7.386 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 180044
Density (g/cm³) = 1.26371
Volume (L) = 0.01018
Viscosity (mPa s) = 3.94431
Specific Conductance (µS/cm, 25°C) = 139761
Density (g/cm³) = 1.26219
Volume (L) = 0.01020
Viscosity (mPa s) = 3.99402
Activity of water = 0.660
Ionic strength (mol/kgw) = 1.122e+01
Mass of water (kg) = 9.142e-03
@ -3619,7 +3619,7 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.24
OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.25
H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00
H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07
Br 4.814e-02
@ -3642,8 +3642,8 @@ Mg 2.900e+00
Na 1.845e+00
Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24
S(6) 6.200e-01
SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 28.44
HSO4- 4.695e-09 4.896e-09 -8.328 -8.310 0.018 42.44
SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 30.60
HSO4- 4.791e-09 4.997e-09 -8.320 -8.301 0.018 42.44
------------------------------Saturation indices-------------------------------
@ -3664,7 +3664,7 @@ S(6) 6.200e-01
Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O
Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O
@ -3753,10 +3753,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04
pH = 7.394 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 174324
Density (g/cm³) = 1.26978
Volume (L) = 0.00957
Viscosity (mPa s) = 4.24936
Specific Conductance (µS/cm, 25°C) = 131643
Density (g/cm³) = 1.26804
Volume (L) = 0.00958
Viscosity (mPa s) = 4.31212
Activity of water = 0.652
Ionic strength (mol/kgw) = 1.158e+01
Mass of water (kg) = 8.595e-03
@ -3785,7 +3785,7 @@ Br 5.121e-02
Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54
C(4) 1.410e-02
MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09
HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.64
HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.65
CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91
CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43
Ca 3.676e-03
@ -3801,8 +3801,8 @@ Mg 3.063e+00
Na 1.697e+00
Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30
S(6) 6.901e-01
SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 28.65
HSO4- 4.512e-09 4.934e-09 -8.346 -8.307 0.039 42.46
SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 30.86
HSO4- 4.605e-09 5.036e-09 -8.337 -8.298 0.039 42.46
------------------------------Saturation indices-------------------------------

303
ex18.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -117,12 +118,12 @@ Initial solution 1. Recharge number 3
pH = 7.550
pe = 0.000
Specific Conductance (µS/cm, 10°C) = 271
Specific Conductance (µS/cm, 10°C) = 277
Density (g/cm³) = 0.99999
Volume (L) = 1.00035
Viscosity (mPa s) = 1.31276
Viscosity (mPa s) = 1.31356
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.543e-03
Ionic strength (mol/kgw) = 6.542e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.016e-03
Total CO2 (mol/kg) = 4.300e-03
@ -142,16 +143,17 @@ Initial solution 1. Recharge number 3
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.89
CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29
CO3-2 5.765e-06 4.167e-06 -5.239 -5.380 -0.141 -6.10
CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
NaHCO3 3.675e-08 3.686e-08 -7.435 -7.433 0.001 31.86
KHCO3 2.291e-08 2.291e-08 -7.640 -7.640 0.000 40.92
(CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31
Ca 1.200e-03
Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31
@ -168,42 +170,43 @@ Fe(2) 1.000e-06
Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
FeSO4 6.844e-09 6.855e-09 -8.165 -8.164 0.001 39.09
FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
FeHSO4+ 1.357e-15 1.249e-15 -14.867 -14.904 -0.036 (0)
Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
K+ 1.995e-05 1.833e-05 -4.700 -4.737 -0.037 8.43
KSO4- 2.828e-08 2.615e-08 -7.548 -7.582 -0.034 12.38
KHCO3 2.291e-08 2.291e-08 -7.640 -7.640 0.000 40.92
Mg 1.010e-03
Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
MgSO4 1.203e-05 1.206e-05 -4.920 -4.919 0.001 -14.55
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0)
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
Mg(SO4)2-2 7.109e-09 5.202e-09 -8.148 -8.284 -0.136 1.52
Na 2.000e-05
Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0)
Na+ 1.994e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.675e-08 3.686e-08 -7.435 -7.433 0.001 31.86
NaSO4- 2.687e-08 2.478e-08 -7.571 -7.606 -0.035 -19.98
NaOH 1.896e-22 1.899e-22 -21.722 -21.721 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04
SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93
SO4-2 1.351e-04 9.732e-05 -3.869 -4.012 -0.143 14.48
CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92
MgSO4 1.203e-05 1.206e-05 -4.920 -4.919 0.001 -14.55
KSO4- 2.828e-08 2.615e-08 -7.548 -7.582 -0.034 12.38
NaSO4- 2.687e-08 2.478e-08 -7.571 -7.606 -0.035 -19.98
Mg(SO4)2-2 7.109e-09 5.202e-09 -8.148 -8.284 -0.136 1.52
FeSO4 6.844e-09 6.855e-09 -8.165 -8.164 0.001 39.09
HSO4- 2.131e-10 1.960e-10 -9.671 -9.708 -0.036 38.92
CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
FeHSO4+ 1.357e-15 1.249e-15 -14.867 -14.904 -0.036 (0)
------------------------------Saturation indices-------------------------------
@ -211,7 +214,7 @@ S(6) 1.600e-04
Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.20 -8.46 -8.25 CaCO3
Arcanite -11.37 -13.48 -2.11 K2SO4
Arcanite -11.37 -13.49 -2.11 K2SO4
Calcite -0.06 -8.46 -8.40 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
@ -228,7 +231,7 @@ S(6) 1.600e-04
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.25 -13.48 -0.23 Na2SO4
Thenardite -13.26 -13.48 -0.23 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -253,18 +256,18 @@ Initial solution 2. Mysse
pH = 6.610
pe = 0.000
Specific Conductance (µS/cm, 63°C) = 9924
Density (g/cm³) = 0.98525
Volume (L) = 1.01937
Viscosity (mPa s) = 0.45381
Specific Conductance (µS/cm, 63°C) = 10510
Density (g/cm³) = 0.98523
Volume (L) = 1.01939
Viscosity (mPa s) = 0.45611
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.390e-02
Ionic strength (mol/kgw) = 7.104e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.286e-03
Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00
Electrical balance (eq) = 3.215e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.23
Iterations = 8 (16 overall)
Total H = 1.110179e+02
Total O = 5.560451e+01
@ -273,118 +276,120 @@ Initial solution 2. Mysse
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6464 -0.2432
S(-2)/S(6) -3.6540 -0.2437
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63
H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03
HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07
CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
(CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
HCO3- 4.595e-03 3.660e-03 -2.338 -2.436 -0.099 25.86
CO2 1.753e-03 1.772e-03 -2.756 -2.751 0.005 36.36
CaHCO3+ 2.484e-04 1.994e-04 -3.605 -3.700 -0.095 10.66
NaHCO3 1.852e-04 1.914e-04 -3.732 -3.718 0.014 31.20
MgHCO3+ 6.121e-05 4.775e-05 -4.213 -4.321 -0.108 6.10
CaCO3 1.668e-05 1.695e-05 -4.778 -4.771 0.007 -14.51
KHCO3 5.118e-06 5.126e-06 -5.291 -5.290 0.001 41.50
CO3-2 2.699e-06 1.086e-06 -5.569 -5.964 -0.395 -2.58
MgCO3 1.518e-06 1.543e-06 -5.819 -5.812 0.007 -17.09
(CO2)2 1.559e-07 1.584e-07 -6.807 -6.800 0.007 72.72
FeHCO3+ 1.158e-08 9.117e-09 -7.936 -8.040 -0.104 (0)
FeCO3 6.385e-10 6.490e-10 -9.195 -9.188 0.007 (0)
Ca 1.128e-02
Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0)
Ca+2 7.843e-03 3.171e-03 -2.106 -2.499 -0.393 -17.58
CaSO4 3.172e-03 3.224e-03 -2.499 -2.492 0.007 8.42
CaHCO3+ 2.484e-04 1.994e-04 -3.605 -3.700 -0.095 10.66
CaCO3 1.668e-05 1.695e-05 -4.778 -4.771 0.007 -14.51
CaHSO4+ 1.310e-08 1.031e-08 -7.883 -7.987 -0.104 (0)
CaOH+ 2.719e-09 2.141e-09 -8.566 -8.669 -0.104 (0)
Cl 1.785e-02
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29
HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0)
FeCl+ 6.060e-10 4.771e-10 -9.218 -9.321 -0.104 (0)
Fe(2) 4.000e-07
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0)
Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0)
H(0) 1.177e-09
H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95
FeSO4 3.584e-08 3.643e-08 -7.446 -7.439 0.007 -6.81
FeHCO3+ 1.158e-08 9.117e-09 -7.936 -8.040 -0.104 (0)
Fe(HS)3- 4.609e-09 3.628e-09 -8.336 -8.440 -0.104 (0)
FeCO3 6.385e-10 6.490e-10 -9.195 -9.188 0.007 (0)
FeCl+ 6.060e-10 4.771e-10 -9.218 -9.321 -0.104 (0)
FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0)
Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0)
FeHSO4+ 1.029e-13 8.100e-14 -12.988 -13.092 -0.104 (0)
Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0)
H(0) 1.219e-09
H2 6.097e-10 6.198e-10 -9.215 -9.208 0.007 28.58
K 2.540e-03
K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
K+ 2.340e-03 1.814e-03 -2.631 -2.741 -0.111 10.01
KSO4- 1.954e-04 1.605e-04 -3.709 -3.794 -0.085 15.45
KHCO3 5.118e-06 5.126e-06 -5.291 -5.290 0.001 41.50
Mg 4.540e-03
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0)
MgSO4 2.446e-03 2.527e-03 -2.612 -2.597 0.014 -0.04
Mg+2 1.986e-03 8.303e-04 -2.702 -3.081 -0.379 -22.49
MgHCO3+ 6.121e-05 4.775e-05 -4.213 -4.321 -0.108 6.10
Mg(SO4)2-2 4.582e-05 2.013e-05 -4.339 -4.696 -0.357 26.89
MgCO3 1.518e-06 1.543e-06 -5.819 -5.812 0.007 -17.09
MgOH+ 3.185e-07 2.573e-07 -6.497 -6.590 -0.093 (0)
Na 3.189e-02
Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0)
Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09
NaSO4- 2.598e-03 2.072e-03 -2.585 -2.684 -0.098 -3.67
NaHCO3 1.852e-04 1.914e-04 -3.732 -3.718 0.014 31.20
NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51
O2 0.000e+00 0.000e+00 -63.096 -63.089 0.007 32.51
S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0)
(H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88
HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38
H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe(HS)3- 4.609e-09 3.628e-09 -8.336 -8.440 -0.104 (0)
S-2 1.440e-09 5.667e-10 -8.842 -9.247 -0.405 (0)
(H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88
S(6) 1.986e-02
SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
SO4-2 1.136e-02 4.441e-03 -1.945 -2.353 -0.408 23.91
CaSO4 3.172e-03 3.224e-03 -2.499 -2.492 0.007 8.42
NaSO4- 2.598e-03 2.072e-03 -2.585 -2.684 -0.098 -3.67
MgSO4 2.446e-03 2.527e-03 -2.612 -2.597 0.014 -0.04
KSO4- 1.954e-04 1.605e-04 -3.709 -3.794 -0.085 15.45
Mg(SO4)2-2 4.582e-05 2.013e-05 -4.339 -4.696 -0.357 26.89
HSO4- 3.436e-07 2.705e-07 -6.464 -6.568 -0.104 41.70
FeSO4 3.584e-08 3.643e-08 -7.446 -7.439 0.007 -6.81
CaHSO4+ 1.310e-08 1.031e-08 -7.883 -7.987 -0.104 (0)
FeHSO4+ 1.029e-13 8.100e-14 -12.988 -13.092 -0.104 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.81 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3
Arcanite -6.17 -7.72 -1.55 K2SO4
Calcite 0.44 -8.48 -8.92 CaCO3
CH2O -14.60 -14.60 0.00 CH2O
Anhydrite -0.11 -4.85 -4.75 CaSO4
Aragonite 0.21 -8.46 -8.67 CaCO3
Arcanite -6.28 -7.84 -1.55 K2SO4
Calcite 0.46 -8.46 -8.92 CaCO3
CH2O -14.57 -14.57 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2
Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2
Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O
FeS(ppt) -1.03 -4.94 -3.92 FeS
Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
Dolomite 0.55 -17.51 -18.06 CaMg(CO3)2
Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O
H2(g) -6.07 -9.21 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.06 -3.47 1.60 NaCl
Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O
Kieserite -4.09 -5.41 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O
Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O
O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.11 1.98 4.09 S
Sylvite -4.57 -4.57 0.00 KCl
Thenardite -5.02 -5.51 -0.49 Na2SO4
Halite -5.09 -3.50 1.60 NaCl
Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.11 -5.43 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.93 -4.65 FeS
Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O
Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O
O2(g) -60.02 -63.09 -3.07 O2
Pyrite 7.97 -9.57 -17.54 FeS2
Siderite -2.47 -13.57 -11.10 FeCO3
Sulfur -2.13 1.97 4.09 S
Sylvite -4.60 -4.60 0.00 KCl
Thenardite -5.14 -5.63 -0.49 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -430,7 +435,7 @@ Solution 2: Mysse
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.177e-09 + 0.000e+00 = 1.177e-09
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.229e-03 = 3.066e-02
@ -446,8 +451,8 @@ Solution 2: Mysse
Isotopic composition of phases:
13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.715702 = 12.7843
13C CH2O -25 + 3.93546 = -21.0645
34S Anhydrite 13.5 + -0.715402 = 12.7846
13C CH2O -25 + 3.93324 = -21.0668
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
@ -455,24 +460,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07)
Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.55)
Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.46)
Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.11)
CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , )
Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , )
Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , )
MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , )
Goethite 9.866e-04 5.145e-04 1.418e-03 FeOOH ( , )
Pyrite -9.872e-04 -1.417e-03 -5.162e-04 FeS2 ( , )
MgX2 -7.666e-03 -8.591e-03 -6.972e-03 MgX2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers:
Fe(3) 9.867e-04
H(0) -1.177e-09
S(-2) -2.235e-03
Fe(3) 9.866e-04
H(0) -1.219e-09
S(-2) -2.234e-03
Sum of residuals (epsilons in documentation): 2.313e+00
Sum of delta/uncertainty limit: 4.445e+00
Sum of residuals (epsilons in documentation): 2.312e+00
Sum of delta/uncertainty limit: 4.444e+00
Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases.
@ -509,12 +514,12 @@ Solution 2: Mysse
pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.426e-04 = 6.527e-03
C(4) 6.870e-03 + -3.424e-04 = 6.528e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.177e-09 + 0.000e+00 = 1.177e-09
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.229e-03 = 3.066e-02
@ -530,7 +535,7 @@ Solution 2: Mysse
Isotopic composition of phases:
13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.146069 = 13.3539
34S Anhydrite 13.5 + -0.146098 = 13.3539
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
@ -539,23 +544,23 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07)
CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , )
Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , )
Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.55)
Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.46)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.11)
CH2O 3.488e-03 2.482e-03 4.302e-03 CH2O ( , )
Goethite 7.909e-04 5.145e-04 1.016e-03 FeOOH ( , )
Pyrite -7.915e-04 -1.015e-03 -5.162e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.666e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers:
Fe(3) 7.909e-04
H(0) -1.177e-09
H(0) -1.219e-09
S(-2) -1.843e-03
Sum of residuals (epsilons in documentation): 3.321e+00
Sum of residuals (epsilons in documentation): 3.320e+00
Sum of delta/uncertainty limit: 7.370e+00
Maximum fractional error in element concentration: 5.000e-02

1
ex19.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------

1
ex19b.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------

1221
ex2.out
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80
ex2.sel
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000
1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000
1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000
1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000
1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000
1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000
1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000
1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000
1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000
1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000
1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000
1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000
1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000
1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000
1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000
1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000
1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000
1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000
1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000
1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000
1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000
1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000
1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000
1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000
1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000
1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000
1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000
1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000
1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000
1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000
1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000
1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000
1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000
1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000
1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000
1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000
1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000
1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000
1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000
1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000
1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000
1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060
1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157
1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254
1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350
1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446
1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542
1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638
1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733
1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828
1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000
1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000
1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000
1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000
1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000
1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000
1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000
1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000
1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000
1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000
1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000
1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000
1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060
1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157
1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254
1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350
1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446
1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542
1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638
1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733
1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828
1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922
1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016
1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016
1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110
1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204
1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297
1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390
1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297
1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390
1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483
1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575
1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667
1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758
1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850
1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941
1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575
1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667
1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758
1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850
1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941

78
ex20a.out
View File

@ -217,8 +217,8 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 -1.3101e-11 permil
R(18O) 2.00520e-03 -3.9447e-07 permil
R(D) 1.55760e-04 -6.6613e-13 permil
R(18O) 2.00520e-03 -3.9446e-07 permil
R(13C) 1.11802e-02 -0.00026756 permil
R(D) H2O(l) 1.55760e-04 1.138e-05 permil
R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil
@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0
Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.2555e-09 0
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha D HCO3-/H2O(l) 1 2.2549e-09 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0
Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0
Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 64
Iterations = 94
Total H = 1.109971e+02
Total O = 5.540110e+01
@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00
H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
C(-4) 2.777e-27
CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0)
CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0)
C(-4) 2.760e-27
CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0)
CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0)
C(4) 1.984e-03
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0)
CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
@ -315,14 +315,14 @@ C(4) 1.984e-03
CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
Ca 3.098e-04
Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0)
@ -332,21 +332,21 @@ Ca 3.098e-04
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
D(0) 5.656e-19
HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0)
D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0)
D(0) 5.647e-19
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0)
D(1) 1.734e-02
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
H(0) 3.632e-15
H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0)
HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0)
H(0) 3.626e-15
H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0)
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
Na 1.385e-03
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
@ -358,11 +358,11 @@ Na 1.385e-03
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0)
[13C](-4) 3.079e-29
[13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0)
[13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0)
O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[13C](-4) 3.059e-29
[13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0)
[13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0)
[13C](4) 2.218e-05
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
@ -370,20 +370,20 @@ O(0) 0.000e+00
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
@ -392,11 +392,11 @@ O(0) 0.000e+00
H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0)
------------------------------Saturation indices-------------------------------
@ -407,10 +407,10 @@ O(0) 0.000e+00
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4
[13C]HD3(g) -36.47 -39.93 -3.46 [13C]HD3
[13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.01 -68.30 -2.29 [18O]2
[18O]2(g) -66.00 -68.29 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
@ -421,8 +421,8 @@ O(0) 0.000e+00
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.93 -41.79 -2.86 CD4
CH2D2(g) -30.53 -34.17 -3.64 CH2D2
CH3D(g) -26.90 -30.36 -3.46 CH3D
CH2D2(g) -30.54 -34.17 -3.64 CH2D2
CH3D(g) -26.90 -30.37 -3.46 CH3D
CH4(g) -23.70 -26.56 -2.86 CH4
CHD3(g) -34.52 -37.98 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2
@ -437,7 +437,7 @@ O(0) 0.000e+00
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.90 -2.89 O2
O[18O](g) -62.71 -65.60 -2.89 O[18O]
O[18O](g) -62.70 -65.60 -2.89 O[18O]
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

16334
ex20b.out
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19
ex21.out
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@ -1,4 +1,4 @@
Input file: ex21
Input file: ../examples/ex21
Output file: ex21.out
Database file: ../database/phreeqc.dat
@ -20,7 +20,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ../database/phreeqc.dat
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
KNOBS
tolerance 1e-16
@ -110,15 +109,15 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 122
Density (g/cm³) = 0.99708
Specific Conductance (µS/cm, 25°C) = 122
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89026
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.417e-09
Temperature (°C) = 25.00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.417e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
@ -201,7 +200,7 @@ Reading input data for simulation 2.
120 por_clay = 0.159
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
151 correct_$ = ' false'
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@ -216,7 +215,7 @@ Reading input data for simulation 2.
290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s)
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s)
360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells
@ -437,8 +436,8 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600
pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 29068
Density (g/cm³) = 1.01168
Specific Conductance (µS/cm, 23°C) = 29068
Density (g/cm³) = 1.01168
Volume (L) = 0.20146
Viscosity (mPa s) = 0.96933
Activity of water = 0.990
@ -446,7 +445,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.808e-04
Total CO2 (mol/kg) = 4.808e-04
Temperature (°C) = 23.00
Temperature (°C) = 23.00
Electrical balance (eq) = -1.312e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
Iterations = 6

4008
ex22.out
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1
ex2b.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------

665
ex3.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -117,10 +118,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03
pH = 7.297 Charge balance
pe = -1.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 304
Specific Conductance (µS/cm, 25°C) = 308
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89187
Viscosity (mPa s) = 0.89219
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.826e-03
Mass of water (kg) = 1.000e+00
@ -141,24 +142,24 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03
OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07
H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.404e-25
CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46
C(-4) 1.399e-25
CH4 1.399e-25 1.401e-25 -24.854 -24.854 0.000 35.46
C(4) 3.622e-03
HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60
HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.62
CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91
CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.79
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.645e-03
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0)
H(0) 5.093e-15
H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61
H(0) 5.089e-15
H2 2.544e-15 2.547e-15 -14.594 -14.594 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40
O2 0.000e+00 0.000e+00 -63.193 -63.192 0.000 30.40
------------------------------Saturation indices-------------------------------
@ -228,12 +229,12 @@ Initial solution 2. Seawater
pH = 8.220
pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52731
Density (g/cm³) = 1.02327
Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Specific Conductance (µS/cm, 25°C) = 52855
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96027
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-01
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-03
@ -242,97 +243,99 @@ Initial solution 2. Seawater
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 8
Total H = 1.110148e+02
Total O = 5.563026e+01
Total O = 5.563027e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.240e-03
HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
(CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87
HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CO3-2 3.835e-05 7.993e-06 -4.416 -5.097 -0.681 -0.52
CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60
CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
(CO2)2 3.166e-12 3.695e-12 -11.499 -11.432 0.067 68.87
Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60
CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0)
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
H(0) 5.516e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
H(0) 5.521e-37
H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
O(0) 6.616e-20
O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 6.622e-20
O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.016e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.24 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.63 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O
Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
Halite -2.49 -0.92 1.57 NaCl
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.53 -2.63 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -385,21 +388,21 @@ Mixture 1.
----------------------------Description of solution----------------------------
pH = 7.332 Charge balance
pe = 10.251 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18410
Density (g/cm³) = 1.00526
Volume (L) = 1.00580
Viscosity (mPa s) = 0.91134
pH = 7.326 Charge balance
pe = 10.569 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18310
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91372
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.085e-01
Ionic strength (mol/kgw) = 2.068e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03
Total CO2 (mol/kg) = 3.207e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 16
Total H = 1.110131e+02
Total O = 5.554965e+01
@ -408,100 +411,102 @@ Mixture 1.
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48
H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00
OH- 3.025e-07 2.130e-07 -6.519 -6.672 -0.152 -3.48
H+ 5.933e-08 4.724e-08 -7.227 -7.326 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46
CH4 0.000e+00 0.000e+00 -122.465 -122.445 0.021 35.46
C(4) 3.207e-03
HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45
CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
(CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87
HCO3- 2.617e-03 1.947e-03 -2.582 -2.711 -0.128 25.15
CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43
NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73
MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72
CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88
MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09
CO3-2 6.305e-06 1.933e-06 -5.200 -5.714 -0.514 -2.19
CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60
KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03
(CO2)2 7.575e-10 7.944e-10 -9.121 -9.100 0.021 68.87
Ca 4.350e-03
Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0)
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
Ca+2 4.041e-03 1.287e-03 -2.394 -2.891 -0.497 -17.20
CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50
CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88
CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60
CaOH+ 6.031e-09 4.494e-09 -8.220 -8.347 -0.128 (0)
CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47
HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0)
H(0) 9.199e-39
H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.608e-09 1.970e-09 -8.794 -8.706 0.088 (0)
H(0) 2.192e-39
H2 1.096e-39 1.149e-39 -38.960 -38.940 0.021 28.61
K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03
Mg 1.652e-02
Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0)
Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72
Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64
MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09
MgOH+ 5.074e-07 3.870e-07 -6.295 -6.412 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0)
O(0) 3.372e-16
O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40
Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73
NaOH 2.162e-18 2.267e-18 -17.665 -17.645 0.021 (0)
O(0) 5.947e-15
O2 2.973e-15 3.119e-15 -14.527 -14.506 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00
H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27
S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09
HS- 0.000e+00 0.000e+00 -119.590 -119.742 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.147 -120.126 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.804 -125.335 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.552 -241.531 0.021 30.09
S(6) 8.777e-03
SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50
KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03
Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64
HSO4- 7.433e-09 5.538e-09 -8.129 -8.257 -0.128 40.66
CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0)
Si 2.215e-05
H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37
H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0)
H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.008e-07 7.217e-08 -6.996 -7.142 -0.145 28.37
H2SiO4-2 3.390e-13 1.039e-13 -12.470 -12.983 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.43 -5.71 -4.28 CaSO4
Aragonite -0.26 -8.60 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4
Anhydrite -1.53 -5.81 -4.28 CaSO4
Aragonite -0.27 -8.60 -8.34 CaCO3
Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -117.15 -119.95 -2.80 CH4
CH4(g) -119.64 -122.44 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4
CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2
Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.22 -38.32 -3.10 H2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.54 -124.48 -7.94 H2S
H2S(g) -119.13 -127.07 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.86 -15.75 -2.89 O2
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -11.61 -14.51 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.25 -82.37 4.88 S
Sulfur -89.22 -84.34 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4
Talc -2.86 18.53 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -540,39 +545,39 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.546e-02
Dolomite -0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.807e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.056e-03 3.056e-03
Ca 1.196e-02 1.196e-02
C 3.057e-03 3.057e-03
Ca 1.201e-02 1.201e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.756e-03 8.756e-03
Mg 8.713e-03 8.713e-03
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.057 Charge balance
pe = 10.649 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18495
Density (g/cm³) = 1.00533
Volume (L) = 1.00583
Viscosity (mPa s) = 0.91039
pH = 7.052 Charge balance
pe = -1.301 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18477
Density (g/cm³) = 1.00534
Volume (L) = 1.00582
Viscosity (mPa s) = 0.91245
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.089e-01
Ionic strength (mol/kgw) = 2.070e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.723e-03
Total CO2 (mol/kg) = 3.056e-03
Total alkalinity (eq/kg) = 2.725e-03
Total CO2 (mol/kg) = 3.057e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 16
Total H = 1.110131e+02
Total O = 5.554920e+01
@ -581,100 +586,102 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48
H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00
OH- 1.612e-07 1.135e-07 -6.793 -6.945 -0.152 -3.48
H+ 1.113e-07 8.865e-08 -6.953 -7.052 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46
C(4) 3.056e-03
HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45
CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
(CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87
Ca 1.196e-02
Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0)
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
C(-4) 8.153e-26
CH4 8.153e-26 8.551e-26 -25.089 -25.068 0.021 35.46
C(4) 3.057e-03
HCO3- 2.370e-03 1.764e-03 -2.625 -2.754 -0.128 25.15
CO2 3.427e-04 3.536e-04 -3.465 -3.451 0.014 34.43
NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73
CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88
MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.045e-06 9.330e-07 -5.516 -6.030 -0.514 -2.19
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03
(CO2)2 2.188e-09 2.295e-09 -8.660 -8.639 0.021 68.87
Ca 1.201e-02
Ca+2 1.115e-02 3.550e-03 -1.953 -2.450 -0.497 -17.20
CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50
CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.866e-09 6.606e-09 -8.052 -8.180 -0.128 (0)
CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0)
H(0) 5.232e-39
H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 3.017e-09 3.696e-09 -8.520 -8.432 0.088 (0)
H(0) 4.240e-15
H2 2.120e-15 2.223e-15 -14.674 -14.653 0.021 28.61
K 3.173e-03
K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
Mg 8.756e-03
Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0)
K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35
KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03
KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03
Mg 8.713e-03
Mg+2 7.837e-03 2.667e-03 -2.106 -2.574 -0.468 -20.91
MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92
MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72
Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.424e-07 1.086e-07 -6.846 -6.964 -0.118 (0)
Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0)
O(0) 1.042e-15
O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00
H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0)
(H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09
Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72
NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73
NaOH 1.151e-18 1.208e-18 -17.939 -17.918 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.100 -63.079 0.021 30.40
S(-2) 1.056e-22
HS- 6.946e-23 4.891e-23 -22.158 -22.311 -0.152 21.00
H2S 3.615e-23 3.791e-23 -22.442 -22.421 0.021 36.27
S-2 2.264e-28 6.663e-29 -27.645 -28.176 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -46.141 -46.121 0.021 30.09
S(6) 8.777e-03
SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
SO4-2 4.294e-03 1.240e-03 -2.367 -2.907 -0.540 28.43
NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72
MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92
CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50
KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03
Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65
HSO4- 1.434e-08 1.069e-08 -7.843 -7.971 -0.128 40.66
CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38
H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0)
H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.385e-08 3.854e-08 -7.269 -7.414 -0.145 28.37
H2SiO4-2 9.651e-14 2.957e-14 -13.015 -13.529 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.25 -4.28 CaSO4
Anhydrite -1.08 -5.36 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.21 -8.09 -1.88 K2SO4
Arcanite -6.34 -8.22 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -117.90 -120.70 -2.80 CH4
CH4(g) -22.27 -25.07 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4
Chrysotile -6.88 25.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -35.46 -38.56 -3.10 H2
Dolomite -0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O
Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O
H2(g) -11.55 -14.65 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.96 -124.89 -7.94 H2S
H2S(g) -21.43 -29.36 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O
Kieserite -4.22 -5.38 -1.16 MgSO4:H2O
Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O
O2(g) -12.37 -15.26 -2.89 O2
Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O
Kieserite -4.32 -5.48 -1.16 MgSO4:H2O
Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O
O2(g) -60.19 -63.08 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.42 -82.54 4.88 S
Sulfur -15.80 -10.92 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2
Thenardite -4.43 -4.73 -0.30 Na2SO4
Thenardite -4.55 -4.85 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -712,14 +719,14 @@ Using pure phase assemblage 2.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.676e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.252e-03 3.252e-03
Ca 4.396e-03 4.395e-03
C 3.254e-03 3.254e-03
Ca 4.397e-03 4.397e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
@ -729,21 +736,21 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05
----------------------------Description of solution----------------------------
pH = 7.437 Charge balance
pe = 10.272 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18414
Density (g/cm³) = 1.00526
Volume (L) = 1.00579
Viscosity (mPa s) = 0.91136
pH = 7.434 Charge balance
pe = -1.771 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18314
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91380
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.086e-01
Ionic strength (mol/kgw) = 2.069e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.116e-03
Total CO2 (mol/kg) = 3.252e-03
Total alkalinity (eq/kg) = 3.119e-03
Total CO2 (mol/kg) = 3.254e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 3
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 15
Total H = 1.110131e+02
Total O = 5.554979e+01
@ -752,100 +759,102 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48
H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00
OH- 3.883e-07 2.734e-07 -6.411 -6.563 -0.152 -3.48
H+ 4.622e-08 3.680e-08 -7.335 -7.434 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46
C(4) 3.252e-03
HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
(CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87
Ca 4.396e-03
Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0)
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
C(-4) 1.937e-25
CH4 1.937e-25 2.032e-25 -24.713 -24.692 0.021 35.46
C(4) 3.254e-03
HCO3- 2.687e-03 1.999e-03 -2.571 -2.699 -0.128 25.15
NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73
MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72
CO2 1.613e-04 1.664e-04 -3.792 -3.779 0.014 34.43
CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88
MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09
CO3-2 8.314e-06 2.548e-06 -5.080 -5.594 -0.514 -2.19
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03
(CO2)2 4.848e-10 5.084e-10 -9.314 -9.294 0.021 68.87
Ca 4.397e-03
Ca+2 4.082e-03 1.300e-03 -2.389 -2.886 -0.497 -17.20
CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50
CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.820e-09 5.826e-09 -8.107 -8.235 -0.128 (0)
CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0)
H(0) 5.161e-39
H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.253e-09 1.534e-09 -8.902 -8.814 0.088 (0)
H(0) 6.355e-15
H2 3.178e-15 3.333e-15 -14.498 -14.477 0.021 28.61
K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03
Mg 1.652e-02
Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0)
Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72
Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64
MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09
MgOH+ 6.511e-07 4.965e-07 -6.186 -6.304 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0)
O(0) 1.071e-15
O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00
H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09
Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73
NaOH 2.775e-18 2.910e-18 -17.557 -17.536 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.451 -63.431 0.021 30.40
S(-2) 1.721e-22
HS- 1.415e-22 9.965e-23 -21.849 -22.002 -0.152 21.00
H2S 3.057e-23 3.207e-23 -22.515 -22.494 0.021 36.27
S-2 1.111e-27 3.270e-28 -26.954 -27.485 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -46.287 -46.266 0.021 30.09
S(6) 8.777e-03
SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43
NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50
KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03
Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64
HSO4- 5.788e-09 4.313e-09 -8.237 -8.365 -0.128 40.66
CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37
H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0)
H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.293e-07 9.252e-08 -6.889 -7.034 -0.145 28.37
H2SiO4-2 5.580e-13 1.710e-13 -12.253 -12.767 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4
Anhydrite -1.53 -5.81 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4
Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -118.25 -121.05 -2.80 CH4
CH4(g) -21.89 -24.69 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4
Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2
Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.47 -38.57 -3.10 H2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -11.38 -14.48 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -117.75 -125.69 -7.94 H2S
H2S(g) -21.50 -29.44 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.36 -15.25 -2.89 O2
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -60.54 -63.43 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O
Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.21 -83.33 4.88 S
Sulfur -16.05 -11.17 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4
Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

181
ex4.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -68,7 +69,7 @@ Initial solution 1. Precipitation from Central Oklahoma
pH = 4.500
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 17
Specific Conductance (µS/cm, 25°C) = 15
Density (g/cm³) = 0.99705
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89009
@ -100,12 +101,13 @@ Initial solution 1. Precipitation from Central Oklahoma
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.091e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52
HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00
CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16
NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73
CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.02
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
Ca 9.581e-06
@ -121,38 +123,39 @@ Cl 6.657e-06
H(0) 1.416e-20
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61
K 9.207e-07
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99
KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81
K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99
KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
Mg 1.769e-06
Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70
Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0)
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87
NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46
NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0)
Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73
NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40
S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70
HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77
HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17
NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46
KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70
Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
------------------------------Saturation indices-------------------------------
@ -220,18 +223,18 @@ Reaction 1.
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345
Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709
Volume (L) = 0.05017
Viscosity (mPa s) = 0.89045
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.530e-03
Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00
Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29
Iterations = 32
Total H = 5.552525e+00
Total O = 2.776344e+00
@ -248,18 +251,19 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59
(CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
@ -269,18 +273,19 @@ Cl 1.331e-04
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05
K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05
Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -289,27 +294,27 @@ N(3) 2.623e-15
N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09
H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09
S(6) 2.706e-04
SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86
HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
------------------------------Saturation indices-------------------------------
@ -389,18 +394,18 @@ Mixture 1.
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345
Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709
Volume (L) = 1.00332
Viscosity (mPa s) = 0.89045
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.530e-03
Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00
Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29
Iterations = 0
Total H = 1.110505e+02
Total O = 5.552687e+01
@ -417,18 +422,19 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59
(CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
@ -438,18 +444,19 @@ Cl 1.331e-04
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05
K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05
Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -458,27 +465,27 @@ N(3) 2.623e-15
N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09
H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09
S(6) 2.706e-04
SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86
HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
------------------------------Saturation indices-------------------------------

913
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10
ex5.sel
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@ -1,8 +1,8 @@
sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum
1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990
1 react 1 -99 0 1 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255
1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130
1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495
1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331
1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108
1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000
1 react 1 -99 0 2 8.1702 -4.28572 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2681e-04 1.0000e+01 1.4260e-04 0.0000e+00 0.0000e+00 -2.0147
1 react 1 -99 0 3 7.97893 -3.96644 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9356e-03 1.0002e+01 2.3967e-03 0.0000e+00 0.0000e+00 -1.0550
1 react 1 -99 0 4 7.87949 -3.8118 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5572e-03 1.0005e+01 5.1073e-03 0.0000e+00 0.0000e+00 -0.6415
1 react 1 -99 0 5 7.72176 -3.57172 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6173e-02 1.0016e+01 1.5824e-02 0.0000e+00 0.0000e+00 -0.0254
1 react 1 -99 0 6 7.70948 -3.55591 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6838e-02 1.0026e+01 2.6492e-02 8.9714e-03 8.9714e-03 0.0000

201
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -267,10 +268,10 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06
Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06
K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00
K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00
Kaolinite -0.00 5.71 5.71
Kaolinite 0.00 5.71 5.71
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06
-----------------------------Solution composition------------------------------
@ -294,7 +295,7 @@ Kaolinite -0.00 5.71 5.71
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.359e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -3.403e-17
Electrical balance (eq) = -3.402e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.110124e+02
@ -331,12 +332,12 @@ Si 6.535e-06
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -34.79 -37.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -5.86 -4.99 0.88 KAlSi3O8
K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
@ -386,7 +387,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05
Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06
Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06
-----------------------------Solution composition------------------------------
@ -409,7 +410,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.184e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -3.047e-17
Electrical balance (eq) = -2.771e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Total H = 1.110124e+02
@ -429,12 +430,12 @@ Al 5.799e-07
Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0)
AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86
Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50
H(0) 2.557e-38
H(0) 2.558e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61
K 2.010e-05
K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98
O(0) 5.099e-17
O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40
O(0) 5.097e-17
O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40
Si 4.078e-05
H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08
H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95
@ -451,7 +452,7 @@ Si 4.078e-05
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.54 -1.67 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2
Quartz -0.48 -4.46 -3.98 SiO2
SiO2(a) -1.75 -4.46 -2.71 SiO2
@ -498,9 +499,9 @@ Using pure phase assemblage 1.
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-feldspar 0.00 0.88 0.88
K-feldspar -0.00 0.87 0.88
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04
K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
@ -514,7 +515,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution----------------------------
pH = 9.388 Charge balance
pe = 7.983 Adjusted to redox equilibrium
pe = 7.984 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 14
Density (g/cm³) = 0.99707
Volume (L) = 1.00297
@ -524,9 +525,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -3.135e-17
Electrical balance (eq) = -3.034e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Iterations = 15
Total H = 1.110123e+02
Total O = 5.550698e+01
@ -544,12 +545,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 2.558e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61
H(0) 2.557e-38
H2 1.278e-38 1.278e-38 -37.893 -37.893 0.000 28.61
K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 5.095e-17
O2 2.547e-17 2.548e-17 -16.594 -16.594 0.000 30.40
O(0) 5.102e-17
O2 2.551e-17 2.551e-17 -16.593 -16.593 0.000 30.40
Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -564,8 +565,8 @@ Si 3.819e-04
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -34.79 -37.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
@ -659,8 +660,8 @@ H(0) 2.557e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61
K 3.025e-06
K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98
O(0) 5.100e-17
O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40
O(0) 5.099e-17
O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40
Si 6.594e-06
H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08
H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95
@ -1062,7 +1063,7 @@ Reaction 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07
Gibbsite -0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07
K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00
K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00
Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00
@ -1125,7 +1126,7 @@ Si 4.800e-07
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.77 -6.32 -3.55 SiO2
Gibbsite 0.00 8.05 8.05 Al(OH)3
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -12.06 -15.16 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.34 -10.47 0.88 KAlSi3O8
@ -1268,7 +1269,7 @@ Reaction 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07
Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07
K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00
K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00
Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00
@ -1294,7 +1295,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.018e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -3.816e-15
Electrical balance (eq) = -3.477e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10
Total H = 1.110124e+02
@ -1331,7 +1332,7 @@ Si 1.920e-06
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.17 -5.72 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -11.47 -14.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -8.47 -7.59 0.88 KAlSi3O8
@ -1397,7 +1398,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.571e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -3.305e-17
Electrical balance (eq) = -3.344e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Total H = 1.110124e+02
@ -1603,8 +1604,8 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.714e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -6.910e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Electrical balance (eq) = 2.000e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 12
Total H = 1.110124e+02
Total O = 5.550623e+01
@ -1706,9 +1707,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.817e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -7.217e-16
Electrical balance (eq) = -3.042e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Iterations = 13
Total H = 1.110124e+02
Total O = 5.550625e+01
@ -1726,12 +1727,12 @@ Al 6.057e-07
Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0)
AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86
Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51
H(0) 4.275e-39
H2 2.137e-39 2.137e-39 -38.670 -38.670 0.000 28.61
H(0) 4.273e-39
H2 2.136e-39 2.136e-39 -38.670 -38.670 0.000 28.61
K 8.000e-06
K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98
O(0) 1.825e-15
O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40
O(0) 1.827e-15
O2 9.133e-16 9.133e-16 -15.039 -15.039 0.000 30.40
Si 1.661e-05
H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08
H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95
@ -1786,7 +1787,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00
K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00
Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06
Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06
-----------------------------Solution composition------------------------------
@ -1809,9 +1810,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.778e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -1.356e-16
Electrical balance (eq) = -3.041e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Iterations = 14
Total H = 1.110124e+02
Total O = 5.550628e+01
@ -1851,7 +1852,7 @@ Si 3.259e-05
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.89 -2.01 0.88 KAlSi3O8
K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -60.56 -63.45 -2.89 O2
Quartz -0.57 -4.55 -3.98 SiO2
SiO2(a) -1.84 -4.55 -2.71 SiO2
@ -1888,8 +1889,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00
K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05
Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07
K-mica 0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05
Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07
-----------------------------Solution composition------------------------------
@ -1912,9 +1913,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.287e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 4.982e-14
Electrical balance (eq) = 4.087e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 14
Iterations = 13
Total H = 1.110124e+02
Total O = 5.550635e+01
@ -1933,10 +1934,10 @@ Al 3.338e-07
AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86
Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50
H(0) 1.177e-38
H2 5.884e-39 5.884e-39 -38.230 -38.230 0.000 28.61
H2 5.883e-39 5.884e-39 -38.230 -38.230 0.000 28.61
K 2.186e-05
K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98
O(0) 2.408e-16
O(0) 2.409e-16
O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40
Si 6.433e-05
H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08
@ -1953,8 +1954,8 @@ Si 6.433e-05
H2(g) -35.13 -38.23 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.14 -1.26 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.03 -15.92 -2.89 O2
Quartz -0.28 -4.26 -3.98 SiO2
SiO2(a) -1.55 -4.26 -2.71 SiO2
@ -1991,7 +1992,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00
K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05
K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05
Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
@ -2015,9 +2016,9 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.327e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -3.049e-17
Electrical balance (eq) = -1.175e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Iterations = 13
Total H = 1.110124e+02
Total O = 5.550647e+01
@ -2035,12 +2036,12 @@ Al 1.804e-07
Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0)
AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85
Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48
H(0) 8.193e-39
H(0) 8.192e-39
H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61
K 4.273e-05
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99
O(0) 4.968e-16
O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40
O(0) 4.970e-16
O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40
Si 1.282e-04
H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08
H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95
@ -2056,7 +2057,7 @@ Si 1.282e-04
H2(g) -35.29 -38.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -1.30 -0.42 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4
O2(g) -12.71 -15.60 -2.89 O2
Quartz -0.01 -3.99 -3.98 SiO2
@ -2094,7 +2095,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00
K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05
K-mica -0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05
Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
@ -2118,9 +2119,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.706e-05
Temperature (°C) = 25.00
Electrical balance (eq) = -4.146e-13
Electrical balance (eq) = -2.874e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Iterations = 16
Total H = 1.110124e+02
Total O = 5.550662e+01
@ -2138,7 +2139,7 @@ Al 1.175e-07
Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0)
AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84
Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47
H(0) 3.760e-15
H(0) 3.759e-15
H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61
K 6.671e-05
K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99
@ -2159,7 +2160,7 @@ Si 2.001e-04
H2(g) -11.62 -14.73 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.76 0.11 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4
O2(g) -60.04 -62.93 -2.89 O2
Quartz 0.17 -3.81 -3.98 SiO2
@ -2196,8 +2197,8 @@ Reaction 1.
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06
K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06
K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
@ -2221,9 +2222,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00
Electrical balance (eq) = 1.541e-16
Electrical balance (eq) = 1.578e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Iterations = 17
Total H = 1.110123e+02
Total O = 5.550698e+01
@ -2241,12 +2242,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 3.149e-39
H(0) 3.150e-39
H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61
K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 3.362e-15
O2 1.681e-15 1.681e-15 -14.774 -14.774 0.000 30.40
O(0) 3.361e-15
O2 1.680e-15 1.680e-15 -14.775 -14.775 0.000 30.40
Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -2261,8 +2262,8 @@ Si 3.819e-04
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -35.70 -38.80 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -11.88 -14.77 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
@ -2678,7 +2679,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08
Gibbsite 0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08
K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00
Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00
@ -2740,7 +2741,7 @@ Si 4.214e-07
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.82 -6.38 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -35.96 -39.06 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.60 -10.72 0.88 KAlSi3O8
@ -2898,7 +2899,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06
pH = 8.987 Charge balance
pe = -3.532 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 3
Specific Conductance (µS/cm, 25°C) = 2
Density (g/cm³) = 0.99705
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89003
@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00
K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05
K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05
Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
-----------------------------Solution composition------------------------------
@ -3002,7 +3003,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
----------------------------Description of solution----------------------------
pH = 9.338 Charge balance
pe = 9.197 Adjusted to redox equilibrium
pe = -4.301 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 10
Density (g/cm³) = 0.99706
Volume (L) = 1.00297
@ -3014,7 +3015,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
Temperature (°C) = 25.00
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3370
Iterations = 3497
Total H = 1.110123e+02
Total O = 5.550672e+01
@ -3032,12 +3033,12 @@ Al 9.244e-08
Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0)
AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84
Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.221 -40.221 0.000 28.61
H(0) 1.194e-13
H2 5.971e-14 5.971e-14 -13.224 -13.224 0.000 28.61
K 8.445e-05
K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99
O(0) 2.302e-12
O2 1.151e-12 1.151e-12 -11.939 -11.939 0.000 30.40
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.932 -65.932 0.000 30.40
Si 2.534e-04
H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08
H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95
@ -3050,12 +3051,12 @@ Si 2.534e-04
Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3
Chalcedony -0.17 -3.72 -3.55 SiO2
Gibbsite -1.76 6.29 8.05 Al(OH)3
H2(g) -37.12 -40.22 -3.10 H2
H2(g) -10.12 -13.22 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.48 0.39 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4
O2(g) -9.05 -11.94 -2.89 O2
O2(g) -63.04 -65.93 -2.89 O2
Quartz 0.26 -3.72 -3.98 SiO2
SiO2(a) -1.01 -3.72 -2.71 SiO2
@ -3094,7 +3095,7 @@ F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05
K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------
@ -3108,7 +3109,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution----------------------------
pH = 9.388 Charge balance
pe = 9.153 Adjusted to redox equilibrium
pe = -4.487 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 14
Density (g/cm³) = 0.99707
Volume (L) = 1.00297
@ -3118,7 +3119,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00
Electrical balance (eq) = -1.220e-09
Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 1790
Total H = 1.110123e+02
@ -3138,12 +3139,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -40.233 -40.233 0.000 28.61
H(0) 2.228e-13
H2 1.114e-13 1.114e-13 -12.953 -12.953 0.000 28.61
K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 2.435e-12
O2 1.217e-12 1.218e-12 -11.915 -11.915 0.000 30.40
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.474 -66.474 0.000 30.40
Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -3156,12 +3157,12 @@ Si 3.819e-04
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -37.13 -40.23 -3.10 H2
H2(g) -9.85 -12.95 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -9.02 -11.91 -2.89 O2
O2(g) -63.58 -66.47 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
@ -3224,7 +3225,7 @@ Initial solution 1.
pH = 11.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 289
Specific Conductance (µS/cm, 25°C) = 288
Density (g/cm³) = 0.99712
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89020
@ -3298,7 +3299,7 @@ Initial solution 2.
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189
Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99712
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89010
@ -3372,7 +3373,7 @@ Initial solution 3.
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189
Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99715
Volume (L) = 1.00302
Viscosity (mPa s) = 0.89005
@ -3555,7 +3556,7 @@ Initial solution 1.
pH = 11.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 280
Specific Conductance (µS/cm, 25°C) = 279
Density (g/cm³) = 0.99714
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89016
@ -3629,7 +3630,7 @@ Initial solution 2.
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189
Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99715
Volume (L) = 1.00302
Viscosity (mPa s) = 0.89005
@ -3703,7 +3704,7 @@ Initial solution 3.
pH = 7.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189
Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99712
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89010

24
ex6A-B.sel
View File

@ -1,22 +1,22 @@
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949
3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000
6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806
3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26452 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98357 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 -0.0000
6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595
8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114
8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000
8 react 1 -99 0 9 8.77515 8.985 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46955 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.3958 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51486 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43824 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000

197
ex7.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -141,10 +142,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
pH = 6.971 Charge balance
pe = -1.249 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 453
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99738
Volume (L) = 1.00304
Viscosity (mPa s) = 0.89254
Viscosity (mPa s) = 0.89302
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.282e-03
Mass of water (kg) = 1.000e+00
@ -172,7 +173,7 @@ C(4) 6.070e-03
CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43
CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60
CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.84
CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.73
(CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97
@ -293,10 +294,10 @@ Reaction 1.
pH = 6.832 Charge balance
pe = -3.723 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 456
Specific Conductance (µS/cm, 25°C) = 461
Density (g/cm³) = 0.99738
Volume (L) = 1.00306
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89305
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.352e-03
Mass of water (kg) = 1.000e+00
@ -325,7 +326,7 @@ C(4) 6.570e-03
CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43
CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71
CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60
CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.84
CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.72
(CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97
@ -399,10 +400,10 @@ Reaction 1.
pH = 6.729 Charge balance
pe = -3.644 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 459
Specific Conductance (µS/cm, 25°C) = 464
Density (g/cm³) = 0.99738
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89257
Viscosity (mPa s) = 0.89307
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.421e-03
Mass of water (kg) = 1.000e+00
@ -412,7 +413,7 @@ Reaction 1.
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Iterations = 16
Total H = 1.110169e+02
Total O = 5.552286e+01
@ -431,7 +432,7 @@ C(4) 7.070e-03
CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43
CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71
CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60
CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.84
CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.72
(CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97
@ -505,10 +506,10 @@ Reaction 1.
pH = 6.647 Charge balance
pe = -3.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 462
Specific Conductance (µS/cm, 25°C) = 466
Density (g/cm³) = 0.99738
Volume (L) = 1.00313
Viscosity (mPa s) = 0.89258
Viscosity (mPa s) = 0.89310
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.490e-03
Mass of water (kg) = 1.000e+00
@ -518,7 +519,7 @@ Reaction 1.
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Iterations = 15
Total H = 1.110191e+02
Total O = 5.552386e+01
@ -537,7 +538,7 @@ C(4) 7.570e-03
CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43
CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71
CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60
CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.84
CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.72
(CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87
Ca 2.502e-03
Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97
@ -625,10 +626,10 @@ N2(g) -3.44 3.640e-04 1.000 0.000e+00 1.661e-07 1.661e-07
pH = 6.586 Charge balance
pe = -3.506 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 465
Specific Conductance (µS/cm, 25°C) = 469
Density (g/cm³) = 0.99739
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89260
Viscosity (mPa s) = 0.89313
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.558e-03
Mass of water (kg) = 9.999e-01
@ -657,7 +658,7 @@ C(4) 8.033e-03
CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43
CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72
CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60
CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.83
CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.72
(CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87
Ca 2.502e-03
Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96
@ -745,10 +746,10 @@ N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06
pH = 6.426 Charge balance
pe = -3.321 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 475
Specific Conductance (µS/cm, 25°C) = 479
Density (g/cm³) = 0.99742
Volume (L) = 1.00319
Viscosity (mPa s) = 0.89266
Viscosity (mPa s) = 0.89323
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.824e-03
Mass of water (kg) = 9.999e-01
@ -773,11 +774,11 @@ N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06
C(-4) 1.483e-03
CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46
C(4) 9.737e-03
HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.63
HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.64
CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43
CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72
CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60
CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.83
CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.71
(CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87
Ca 2.502e-03
Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96
@ -865,10 +866,10 @@ N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05
pH = 6.272 Charge balance
pe = -3.139 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 496
Specific Conductance (µS/cm, 25°C) = 498
Density (g/cm³) = 0.99747
Volume (L) = 1.00327
Viscosity (mPa s) = 0.89277
Viscosity (mPa s) = 0.89343
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.329e-03
Mass of water (kg) = 9.999e-01
@ -878,7 +879,7 @@ N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23
Iterations = 22
Total H = 1.110207e+02
Total O = 5.553368e+01
@ -898,7 +899,7 @@ C(4) 1.259e-02
CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72
CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60
(CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87
CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.82
CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.70
Ca 2.502e-03
Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95
CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72
@ -985,10 +986,10 @@ N2(g) -2.13 7.474e-03 1.000 0.000e+00 1.432e-04 1.432e-04
pH = 6.161 Charge balance
pe = -3.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 531
Specific Conductance (µS/cm, 25°C) = 530
Density (g/cm³) = 0.99755
Volume (L) = 1.00337
Viscosity (mPa s) = 0.89296
Viscosity (mPa s) = 0.89375
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.168e-03
Mass of water (kg) = 9.999e-01
@ -1018,7 +1019,7 @@ C(4) 1.653e-02
CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72
(CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87
CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60
CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.80
CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.68
Ca 2.502e-03
Ca+2 2.361e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94
CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72
@ -1105,10 +1106,10 @@ N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04
pH = 6.101 Charge balance
pe = -2.919 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 569
Specific Conductance (µS/cm, 25°C) = 566
Density (g/cm³) = 0.99763
Volume (L) = 1.00348
Viscosity (mPa s) = 0.89316
Viscosity (mPa s) = 0.89411
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.009e-02
Mass of water (kg) = 9.999e-01
@ -1138,7 +1139,7 @@ C(4) 2.039e-02
CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72
(CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87
CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60
CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.78
CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.66
Ca 2.502e-03
Ca+2 2.346e-03 1.570e-03 -2.630 -2.804 -0.174 -17.93
CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72
@ -1225,10 +1226,10 @@ N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03
pH = 6.071 Charge balance
pe = -2.875 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 593
Specific Conductance (µS/cm, 25°C) = 588
Density (g/cm³) = 0.99768
Volume (L) = 1.00356
Viscosity (mPa s) = 0.89329
Viscosity (mPa s) = 0.89434
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.067e-02
Mass of water (kg) = 9.999e-01
@ -1254,11 +1255,11 @@ C(-4) 9.699e-04
CH4 9.699e-04 9.723e-04 -3.013 -3.012 0.001 35.46
C(4) 2.287e-02
CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43
HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.66
HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.65
CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73
(CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87
CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60
CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.76
CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.65
Ca 2.502e-03
Ca+2 2.336e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92
CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73
@ -1345,10 +1346,10 @@ N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03
pH = 6.054 Charge balance
pe = -2.852 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 605
Specific Conductance (µS/cm, 25°C) = 599
Density (g/cm³) = 0.99771
Volume (L) = 1.00364
Viscosity (mPa s) = 0.89335
Viscosity (mPa s) = 0.89445
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.097e-02
Mass of water (kg) = 9.999e-01
@ -1374,11 +1375,11 @@ C(-4) 9.119e-04
CH4 9.119e-04 9.142e-04 -3.040 -3.039 0.001 35.46
C(4) 2.425e-02
CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43
HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.66
HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.65
CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73
(CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87
CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60
CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.76
CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.65
Ca 2.502e-03
Ca+2 2.331e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91
CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73
@ -1465,10 +1466,10 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02
pH = 6.046 Charge balance
pe = -2.840 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 610
Specific Conductance (µS/cm, 25°C) = 605
Density (g/cm³) = 0.99772
Volume (L) = 1.00376
Viscosity (mPa s) = 0.89338
Viscosity (mPa s) = 0.89450
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.111e-02
Mass of water (kg) = 1.000e+00
@ -1478,7 +1479,7 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 27
Total H = 1.110450e+02
Total O = 5.556719e+01
@ -1494,11 +1495,11 @@ C(-4) 8.824e-04
CH4 8.824e-04 8.847e-04 -3.054 -3.053 0.001 35.46
C(4) 2.493e-02
CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43
HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.66
HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.65
CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73
(CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87
CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60
CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.75
CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.65
Ca 2.502e-03
Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91
CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73
@ -1585,10 +1586,10 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02
pH = 6.042 Charge balance
pe = -2.834 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 613
Specific Conductance (µS/cm, 25°C) = 607
Density (g/cm³) = 0.99773
Volume (L) = 1.00396
Viscosity (mPa s) = 0.89339
Viscosity (mPa s) = 0.89453
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.117e-02
Mass of water (kg) = 1.000e+00
@ -1614,11 +1615,11 @@ C(-4) 8.677e-04
CH4 8.677e-04 8.699e-04 -3.062 -3.061 0.001 35.46
C(4) 2.527e-02
CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43
HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.66
HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.65
CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73
(CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87
CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60
CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.75
CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.64
Ca 2.501e-03
Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91
CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73
@ -1756,7 +1757,7 @@ Component log P P phi Initial Final Delta
CH4(g) -3.26 5.527e-04 1.000 2.657e-22 5.242e-04 5.242e-04
CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05
H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05
N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05
-----------------------------Solution composition------------------------------
@ -1771,10 +1772,10 @@ N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05
pH = 6.965 Charge balance
pe = -3.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 453
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89303
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.285e-03
Mass of water (kg) = 1.000e+00
@ -1782,7 +1783,7 @@ N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05
Total CO2 (mol/kg) = 6.089e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.06
Electrical balance (eq) = -1.217e-09
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110125e+02
@ -1803,7 +1804,7 @@ C(4) 6.089e-03
CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43
CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61
CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.85
CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.73
(CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
@ -1891,10 +1892,10 @@ N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05
pH = 6.959 Charge balance
pe = -3.560 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 453
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89304
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.287e-03
Mass of water (kg) = 1.000e+00
@ -1904,7 +1905,7 @@ N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Iterations = 27
Total H = 1.110126e+02
Total O = 5.552099e+01
@ -1923,7 +1924,7 @@ C(4) 6.108e-03
CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43
CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71
CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61
CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.85
CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.73
(CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
@ -2011,10 +2012,10 @@ N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04
pH = 6.953 Charge balance
pe = -3.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 453
Specific Conductance (µS/cm, 25°C) = 459
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89304
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.290e-03
Mass of water (kg) = 1.000e+00
@ -2024,7 +2025,7 @@ N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Iterations = 28
Total H = 1.110127e+02
Total O = 5.552108e+01
@ -2043,7 +2044,7 @@ C(4) 6.127e-03
CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43
CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71
CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61
CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.85
CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.73
(CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
@ -2131,10 +2132,10 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04
pH = 6.947 Charge balance
pe = -3.584 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 453
Specific Conductance (µS/cm, 25°C) = 459
Density (g/cm³) = 0.99734
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89304
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.293e-03
Mass of water (kg) = 1.000e+00
@ -2144,7 +2145,7 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04
Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30
Iterations = 29
Total H = 1.110128e+02
Total O = 5.552117e+01
@ -2163,7 +2164,7 @@ C(4) 6.145e-03
CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43
CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71
CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61
CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.85
CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.73
(CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98
@ -2251,10 +2252,10 @@ N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04
pH = 6.923 Charge balance
pe = -3.595 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 454
Specific Conductance (µS/cm, 25°C) = 459
Density (g/cm³) = 0.99734
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89255
Viscosity (mPa s) = 0.89304
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.302e-03
Mass of water (kg) = 1.000e+00
@ -2283,7 +2284,7 @@ C(4) 6.221e-03
CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43
CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71
CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61
CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.85
CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.73
(CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98
@ -2371,10 +2372,10 @@ N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04
pH = 6.880 Charge balance
pe = -3.584 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 455
Specific Conductance (µS/cm, 25°C) = 460
Density (g/cm³) = 0.99734
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89256
Viscosity (mPa s) = 0.89305
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.322e-03
Mass of water (kg) = 1.000e+00
@ -2384,7 +2385,7 @@ N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04
Pressure (atm) = 0.08
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 28
Total H = 1.110141e+02
Total O = 5.552222e+01
@ -2403,7 +2404,7 @@ C(4) 6.371e-03
CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43
CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71
CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61
CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.85
CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.73
(CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98
@ -2491,10 +2492,10 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03
pH = 6.806 Charge balance
pe = -3.538 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 456
Specific Conductance (µS/cm, 25°C) = 461
Density (g/cm³) = 0.99735
Volume (L) = 1.00312
Viscosity (mPa s) = 0.89257
Viscosity (mPa s) = 0.89306
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.363e-03
Mass of water (kg) = 1.000e+00
@ -2502,9 +2503,9 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03
Total CO2 (mol/kg) = 6.674e-03
Temperature (°C) = 25.00
Pressure (atm) = 0.10
Electrical balance (eq) = -1.217e-09
Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 27
Total H = 1.110159e+02
Total O = 5.552363e+01
@ -2523,7 +2524,7 @@ C(4) 6.674e-03
CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43
CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71
CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61
CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.85
CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.73
(CO2)2 4.678e-08 4.685e-08 -7.330 -7.329 0.001 68.87
Ca 2.502e-03
Ca+2 2.391e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98
@ -2611,10 +2612,10 @@ N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03
pH = 6.692 Charge balance
pe = -3.445 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 460
Specific Conductance (µS/cm, 25°C) = 465
Density (g/cm³) = 0.99736
Volume (L) = 1.00317
Viscosity (mPa s) = 0.89259
Viscosity (mPa s) = 0.89310
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.454e-03
Mass of water (kg) = 1.000e+00
@ -2643,7 +2644,7 @@ C(4) 7.290e-03
CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43
CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71
CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61
CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.85
CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.73
(CO2)2 8.234e-08 8.249e-08 -7.084 -7.084 0.001 68.87
Ca 2.502e-03
Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.97
@ -2731,10 +2732,10 @@ N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03
pH = 6.541 Charge balance
pe = -3.311 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 468
Specific Conductance (µS/cm, 25°C) = 473
Density (g/cm³) = 0.99738
Volume (L) = 1.00326
Viscosity (mPa s) = 0.89263
Viscosity (mPa s) = 0.89318
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.655e-03
Mass of water (kg) = 1.000e+00
@ -2744,7 +2745,7 @@ N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03
Pressure (atm) = 0.20
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Iterations = 31
Total H = 1.110264e+02
Total O = 5.553190e+01
@ -2763,7 +2764,7 @@ C(4) 8.490e-03
CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43
CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71
CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60
CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.84
CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.72
(CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87
Ca 2.501e-03
Ca+2 2.387e-03 1.671e-03 -2.622 -2.777 -0.155 -17.97
@ -2851,10 +2852,10 @@ N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03
pH = 6.361 Charge balance
pe = -3.140 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 488
Specific Conductance (µS/cm, 25°C) = 491
Density (g/cm³) = 0.99743
Volume (L) = 1.00344
Viscosity (mPa s) = 0.89274
Viscosity (mPa s) = 0.89336
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.132e-03
Mass of water (kg) = 1.000e+00
@ -2862,9 +2863,9 @@ N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03
Total CO2 (mol/kg) = 1.101e-02
Temperature (°C) = 25.00
Pressure (atm) = 0.33
Electrical balance (eq) = -1.216e-09
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Iterations = 32
Total H = 1.110406e+02
Total O = 5.554310e+01
@ -2883,7 +2884,7 @@ C(4) 1.101e-02
CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43
CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72
CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60
CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.83
CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.71
(CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87
Ca 2.501e-03
Ca+2 2.379e-03 1.650e-03 -2.624 -2.783 -0.159 -17.96
@ -2974,7 +2975,7 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02
Specific Conductance (µS/cm, 25°C) = 531
Density (g/cm³) = 0.99754
Volume (L) = 1.00381
Viscosity (mPa s) = 0.89296
Viscosity (mPa s) = 0.89376
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.175e-03
Mass of water (kg) = 1.000e+00
@ -2984,7 +2985,7 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02
Pressure (atm) = 0.60
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31
Iterations = 33
Total H = 1.110692e+02
Total O = 5.556560e+01
@ -3004,7 +3005,7 @@ C(4) 1.614e-02
CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72
(CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87
CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60
CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.80
CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.69
Ca 2.501e-03
Ca+2 2.360e-03 1.605e-03 -2.627 -2.794 -0.167 -17.94
CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72
@ -3091,10 +3092,10 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02
pH = 6.021 Charge balance
pe = -2.810 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 616
Specific Conductance (µS/cm, 25°C) = 610
Density (g/cm³) = 0.99775
Volume (L) = 1.00453
Viscosity (mPa s) = 0.89341
Viscosity (mPa s) = 0.89456
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.126e-02
Mass of water (kg) = 1.001e+00
@ -3102,9 +3103,9 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02
Total CO2 (mol/kg) = 2.632e-02
Temperature (°C) = 25.00
Pressure (atm) = 1.13
Electrical balance (eq) = -1.204e-09
Electrical balance (eq) = -1.206e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Iterations = 35
Total H = 1.111264e+02
Total O = 5.561047e+01
@ -3120,11 +3121,11 @@ C(-4) 8.642e-04
CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46
C(4) 2.632e-02
CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43
HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.66
HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.65
CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73
(CO2)2 5.435e-06 5.449e-06 -5.265 -5.264 0.001 68.87
CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60
CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.75
CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.64
Ca 2.500e-03
Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91
CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73

6
ex7.sel
View File

@ -14,13 +14,13 @@
2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00
2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00
3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00
3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4110e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00
3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00
3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00
3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00
3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00
3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00
3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00
3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00
3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00
3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00

205
ex8.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9863
Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.326e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.946e-16
Electrical balance (eq) = 6.944e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
@ -184,7 +185,7 @@ Initial solution 2.
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00266
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -193,7 +194,7 @@ Initial solution 2.
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.447e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 7.169e-16
Electrical balance (eq) = 7.200e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
@ -345,7 +346,7 @@ Hfo_w
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -356,7 +357,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -1.123e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 17
Iterations = 16
Total H = 1.110122e+02
Total O = 5.580609e+01
@ -371,7 +372,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
@ -483,7 +484,7 @@ Hfo_w
pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -509,7 +510,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.111e-06
N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29
@ -621,7 +622,7 @@ Hfo_w
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -632,7 +633,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -8.214e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 14
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580613e+01
@ -647,7 +648,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
@ -759,7 +760,7 @@ Hfo_w
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -785,7 +786,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.752e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
@ -897,7 +898,7 @@ Hfo_w
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -908,7 +909,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -5.700e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580616e+01
@ -923,7 +924,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
@ -1035,7 +1036,7 @@ Hfo_w
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -1061,7 +1062,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
@ -1173,7 +1174,7 @@ Hfo_w
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -1199,7 +1200,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.144e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29
@ -1311,7 +1312,7 @@ Hfo_w
pH = 6.750 Charge balance
pe = 13.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -1337,7 +1338,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42
N(0) 1.543e-07
N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29
@ -1449,7 +1450,7 @@ Hfo_w
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -1475,7 +1476,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.111e-07
N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29
@ -1587,7 +1588,7 @@ Hfo_w
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -1613,7 +1614,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
@ -1725,7 +1726,7 @@ Hfo_w
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
@ -1751,7 +1752,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
@ -1863,7 +1864,7 @@ Hfo_w
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863
Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
@ -1889,7 +1890,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
@ -2001,7 +2002,7 @@ Hfo_w
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863
Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481
@ -2012,7 +2013,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -1.787e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Iterations = 15
Total H = 1.110124e+02
Total O = 5.580622e+01
@ -2027,7 +2028,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
@ -2173,7 +2174,7 @@ Hfo_w
pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
@ -2199,10 +2200,10 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06
N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 29.29
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01
@ -2311,7 +2312,7 @@ Hfo_w
pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
@ -2322,7 +2323,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -9.689e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 22
Iterations = 23
Total H = 1.110122e+02
Total O = 5.580611e+01
@ -2337,7 +2338,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.110e-06
N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29
@ -2449,7 +2450,7 @@ Hfo_w
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9859
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
@ -2460,7 +2461,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -8.259e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 22
Iterations = 21
Total H = 1.110123e+02
Total O = 5.580613e+01
@ -2475,19 +2476,19 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(0) 7.997e-07
N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29
N(3) 3.352e-13
NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.972e-02
Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0)
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
O(0) 1.997e-06
O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40
Zn 9.832e-05
Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68
ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0)
@ -2587,7 +2588,7 @@ Hfo_w
pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9859
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
@ -2613,7 +2614,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.751e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
@ -2725,7 +2726,7 @@ Hfo_w
pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860
Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479
@ -2751,7 +2752,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.139e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
@ -2863,7 +2864,7 @@ Hfo_w
pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -2889,7 +2890,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
@ -3001,7 +3002,7 @@ Hfo_w
pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3025,21 +3026,21 @@ Hfo_w
OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.910 0.010 28.61
H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.145e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29
N(3) 6.471e-13
NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(0) 2.146e-07
N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29
N(3) 6.472e-13
NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.978e-02
Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0)
O(0) 5.359e-07
O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40
O(0) 5.358e-07
O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40
Zn 9.075e-05
Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68
ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0)
@ -3139,7 +3140,7 @@ Hfo_w
pH = 6.750 Charge balance
pe = 13.094 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3165,18 +3166,18 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.17
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42
N(0) 1.545e-07
N2 7.727e-08 7.907e-08 -7.112 -7.102 0.010 29.29
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42
N(0) 1.546e-07
N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29
N(3) 7.630e-13
NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24
NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.980e-02
Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09
NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0)
O(0) 3.855e-07
O(0) 3.854e-07
O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40
Zn 8.484e-05
Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68
@ -3277,7 +3278,7 @@ Hfo_w
pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3303,7 +3304,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.110e-07
N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29
@ -3415,7 +3416,7 @@ Hfo_w
pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3426,7 +3427,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -2.512e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 25
Total H = 1.110125e+02
Total O = 5.580627e+01
@ -3441,19 +3442,19 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.993e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12
NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24
NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.985e-02
Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09
NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0)
O(0) 1.998e-07
O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 6.248e-05
Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68
ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0)
@ -3553,7 +3554,7 @@ Hfo_w
pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3579,10 +3580,10 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.760e-08
N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29
N(0) 5.759e-08
N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29
N(3) 1.250e-12
NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
@ -3591,7 +3592,7 @@ Na 9.988e-02
Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0)
O(0) 1.437e-07
O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40
O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40
Zn 4.944e-05
Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68
ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0)
@ -3690,8 +3691,8 @@ Hfo_w
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.951 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3702,7 +3703,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -2.080e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 25
Total H = 1.110126e+02
Total O = 5.580632e+01
@ -3717,19 +3718,19 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.17
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42
N(0) 4.167e-08
N2 2.083e-08 2.132e-08 -7.681 -7.671 0.010 29.29
N(3) 1.475e-12
NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 25.24
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.473e-12
NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0)
O(0) 1.032e-07
O2 5.161e-08 5.281e-08 -7.287 -7.277 0.010 30.40
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 3.752e-05
Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68
ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0)
@ -3745,7 +3746,7 @@ Zn 3.752e-05
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.44 -56.65 1.80 NH3
NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
@ -3829,7 +3830,7 @@ Hfo_w
pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -3840,7 +3841,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -1.854e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 25
Iterations = 24
Total H = 1.110127e+02
Total O = 5.580635e+01
@ -3855,7 +3856,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
@ -3866,8 +3867,8 @@ N(5) 1.000e-01
Na 9.993e-02
Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0)
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
O(0) 7.447e-08
O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40
Zn 2.762e-05
Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68
ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0)

6
ex8.sel
View File

@ -12,16 +12,16 @@
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08
17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08
20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06
30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06
31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06
31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06
32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06

47
ex9.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
CALCULATE_VALUES
RATES
END
------------------------------------
@ -178,7 +179,7 @@ Initial solution 1.
pH = 7.000
pe = 13.629 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 1192
Specific Conductance (µS/cm, 25°C) = 1190
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -187,7 +188,7 @@ Initial solution 1.
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.310e-07
Temperature (°C) = 25.00
Electrical balance (eq) = 5.834e-18
Electrical balance (eq) = 5.948e-19
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+02
@ -270,7 +271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
pH = 6.045 Charge balance
pe = 14.585 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192
Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -279,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.298e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.157e-16
Electrical balance (eq) = 8.244e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 (195 overall)
Total H = 1.110124e+02
@ -371,7 +372,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
pH = 5.807 Charge balance
pe = 14.823 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192
Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -380,7 +381,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.041e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.186e-16
Electrical balance (eq) = 8.307e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110124e+02
@ -472,7 +473,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
pH = 5.522 Charge balance
pe = 15.107 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1193
Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -481,7 +482,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.670e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 9.113e-16
Electrical balance (eq) = 9.165e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67
Total H = 1.110124e+02
@ -573,7 +574,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
pH = 5.324 Charge balance
pe = 15.305 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194
Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -582,7 +583,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.641e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.893e-15
Electrical balance (eq) = 6.899e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110124e+02
@ -674,7 +675,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
pH = 5.195 Charge balance
pe = 15.435 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194
Specific Conductance (µS/cm, 25°C) = 1193
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -775,7 +776,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
pH = 5.072 Charge balance
pe = 15.557 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1195
Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124
@ -784,7 +785,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.960e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.916e-15
Electrical balance (eq) = 6.927e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
@ -876,7 +877,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
pH = 4.976 Charge balance
pe = 15.653 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1196
Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
@ -885,7 +886,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.244e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.904e-15
Electrical balance (eq) = 6.924e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
@ -977,7 +978,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
pH = 4.882 Charge balance
pe = 15.748 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197
Specific Conductance (µS/cm, 25°C) = 1195
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
@ -986,7 +987,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.556e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.902e-15
Electrical balance (eq) = 6.927e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
@ -1078,7 +1079,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
pH = 4.827 Charge balance
pe = 15.803 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197
Specific Conductance (µS/cm, 25°C) = 1196
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
@ -1087,7 +1088,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.314e-14
Electrical balance (eq) = 5.316e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
@ -1179,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
pH = 4.788 Charge balance
pe = 15.842 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1198
Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
@ -1188,7 +1189,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.946e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.623e-14
Electrical balance (eq) = 5.627e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
@ -1280,7 +1281,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
pH = 4.758 Charge balance
pe = 15.871 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1198
Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747
Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124
@ -1289,7 +1290,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.091e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.664e-14
Electrical balance (eq) = 5.669e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02