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Squashed 'phreeqc3-examples/' changes from 6baa6075..4d186387

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4d186387 Update ctest.regression.cmake output for PR #96 (Mix error fix)

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@ -113,7 +113,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06 N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06 N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01 Na 4.854e-01 4.854e-01
O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g) O(0) 4.378e-04 4.378e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02 S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05 Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08 U 1.437e-08 1.437e-08
@ -122,210 +122,212 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52856 Specific Conductance (µS/cm, 25°C) = 52941
Density (g/cm³) = 1.02328 Density (g/cm³) = 1.02326
Volume (L) = 1.01278 Volume (L) = 1.01280
Viscosity (mPa s) = 0.96030 Viscosity (mPa s) = 0.95735
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01 Ionic strength (mol/kgw) = 6.736e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.238e-03 Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.238e-03 Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04 Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7 Iterations = 7
Total H = 1.110148e+02 Total H = 1.110148e+02
Total O = 5.563071e+01 Total O = 5.563072e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
N(-3)/N(5) 4.6753 0.2766 N(-3)/N(5) 4.6758 0.2766
O(-2)/O(0) 12.4061 0.7339 O(-2)/O(0) 12.4018 0.7336
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.238e-03 C(4) 2.240e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99 HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52 CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
(CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87 (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.342e-19 Fe(2) 6.509e-19
Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Fe(3) 3.711e-08 Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) Fe(OH)3 2.772e-08 3.237e-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)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0) Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.672e-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) Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37 Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0) MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0) Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Mn(3) 5.345e-26 Mn(3) 5.486e-26
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48 NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42 NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
NH4SO4- 4.981e-08 2.526e-08 -7.303 -7.598 -0.295 26.92 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Na 4.854e-01 Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
O(0) 4.381e-04 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 O(0) 4.378e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
NH4SO4- 4.981e-08 2.526e-08 -7.303 -7.598 -0.295 26.92 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.680e-22 U(4) 9.579e-22
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0) U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0) U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0) U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
U(5) 1.519e-18 U(5) 1.505e-18
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0) UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0) UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0) UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
(UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0) (UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
(UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0) (UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4 Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.69 -8.34 CaCO3 Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4 Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3 Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2 CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4 Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3 Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3 NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3 Rhodochrosite -3.26 -14.39 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.15 -24.04 -10.89 FeCO3 Siderite -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.36 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4 Thenardite -4.23 -3.58 0.65 Na2SO4
Uraninite -12.70 -16.19 -3.49 UO2 Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

26
ex10.out
View File

@ -161,8 +161,8 @@ Ca 3.932e-03
CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0) CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0)
H(0) 1.674e-27 H(0) 1.674e-27
H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61 H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61
O(0) 1.181e-38 O(0) 1.229e-38
O2 5.903e-39 5.918e-39 -38.229 -38.228 0.001 30.40 O2 6.145e-39 6.161e-39 -38.212 -38.210 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -174,7 +174,7 @@ O(0) 1.181e-38
CO2(g) -2.32 -3.78 -1.47 CO2 CO2(g) -2.32 -3.78 -1.47 CO2
H2(g) -23.98 -27.08 -3.10 H2 H2(g) -23.98 -27.08 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.34 -38.23 -2.89 O2 O2(g) -35.32 -38.21 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -206,7 +206,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.058 Charge balance pH = 6.058 Charge balance
pe = 11.902 Adjusted to redox equilibrium pe = 11.900 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1684 Specific Conductance (µS/cm, 25°C) = 1684
Density (g/cm³) = 0.99865 Density (g/cm³) = 0.99865
Volume (L) = 1.00430 Volume (L) = 1.00430
@ -217,7 +217,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
Total alkalinity (eq/kg) = 1.986e-02 Total alkalinity (eq/kg) = 1.986e-02
Total CO2 (mol/kg) = 5.262e-02 Total CO2 (mol/kg) = 5.262e-02
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.002e-11 Electrical balance (eq) = 1.000e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10 Iterations = 10
Total H = 1.110200e+02 Total H = 1.110200e+02
@ -232,7 +232,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95 OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.774 -120.771 0.003 35.46 CH4 0.000e+00 0.000e+00 -120.758 -120.755 0.003 35.46
C(4) 5.262e-02 C(4) 5.262e-02
CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43 CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43
HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73 HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73
@ -245,10 +245,10 @@ Ca 9.930e-03
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76 CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0) CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0)
H(0) 1.692e-39 H(0) 1.708e-39
H2 8.460e-40 8.517e-40 -39.073 -39.070 0.003 28.61 H2 8.539e-40 8.596e-40 -39.069 -39.066 0.003 28.61
O(0) 1.139e-14 O(0) 1.164e-14
O2 5.697e-15 5.735e-15 -14.244 -14.241 0.003 30.40 O2 5.822e-15 5.861e-15 -14.235 -14.232 0.003 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -256,11 +256,11 @@ O(0) 1.139e-14
Aragonite 0.00 -8.34 -8.34 CaCO3 Aragonite 0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -117.97 -120.77 -2.80 CH4 CH4(g) -117.95 -120.75 -2.80 CH4
CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995
H2(g) -35.97 -39.07 -3.10 H2 H2(g) -35.96 -39.07 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -11.35 -14.24 -2.89 O2 O2(g) -11.34 -14.23 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

20
ex11.out
View File

@ -60,7 +60,7 @@ Initial solution 0. CaCl2
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.995 Charge balance pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g) pe = 13.628 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 155 Specific Conductance (µS/cm, 25°C) = 155
Density (g/cm³) = 0.99710 Density (g/cm³) = 0.99710
Volume (L) = 1.00298 Volume (L) = 1.00298
@ -68,9 +68,9 @@ Initial solution 0. CaCl2
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.800e-03 Ionic strength (mol/kgw) = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.854e-20 Total alkalinity (eq/kg) = 1.017e-19
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.979e-18 Electrical balance (eq) = 2.860e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -91,7 +91,7 @@ Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0) HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
O(0) 5.351e-04 O(0) 5.351e-04
O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40 O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40
@ -99,7 +99,7 @@ O(0) 5.351e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.29 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -119,7 +119,7 @@ Initial solution 1. Initial solution for column
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.997 Charge balance pH = 6.997 Charge balance
pe = 13.630 Equilibrium with O2(g) pe = 13.626 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 145 Specific Conductance (µS/cm, 25°C) = 145
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -127,9 +127,9 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03 Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.027e-18 Total alkalinity (eq/kg) = -9.275e-19
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -9.088e-17 Electrical balance (eq) = -9.115e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 (7 overall) Iterations = 3 (7 overall)
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -144,7 +144,7 @@ Initial solution 1. Initial solution for column
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
K 2.000e-04 K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01 K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01
N(5) 1.200e-03 N(5) 1.200e-03
@ -158,7 +158,7 @@ O(0) 5.351e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.29 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000

186
ex11trn.sel
View File

@ -7,96 +7,96 @@
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 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 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 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 8 1.000000000001e-03 3.099695935216e-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 9 1.000000000001e-03 1.500905973391e-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 10 1.000000000001e-03 6.337810130194e-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 11 1.000000000001e-03 4.494806174889e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01
12 1.000000000001e-03 1.148716249618e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 12 1.000000000001e-03 1.148716182625e-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 13 1.000000000001e-03 1.502206811058e-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 14 1.000000000001e-03 1.222542811910e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01
15 1.000000000001e-03 6.992469594648e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01 15 1.000000000001e-03 6.992469583284e-09 2.000000000002e-04 0.000000000000e+00 3.875000000000e-01
16 1.000000000001e-03 3.048043444697e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01 16 1.000000000000e-03 3.048043440204e-08 2.000000000003e-04 0.000000000000e+00 4.125000000000e-01
17 1.000000000000e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01 17 1.000000000000e-03 1.071736884874e-07 2.000000000005e-04 0.000000000000e+00 4.375000000000e-01
18 1.000000000000e-03 3.167880513057e-07 2.000000000004e-04 0.000000000000e+00 4.625000000000e-01 18 9.999999999997e-04 3.167880505857e-07 2.000000000010e-04 0.000000000000e+00 4.625000000000e-01
19 9.999999999996e-04 8.119152414853e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01 19 9.999999999987e-04 8.119152403764e-07 2.000000000020e-04 0.000000000000e+00 4.875000000000e-01
20 9.999999999969e-04 1.847753785443e-06 2.000000000038e-04 0.000000000000e+00 5.125000000000e-01 20 9.999999999961e-04 1.847753784000e-06 2.000000000046e-04 0.000000000000e+00 5.125000000000e-01
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0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 0.166666 2.173421535646e+01 2.173403615952e+01 2.265963837553e+00 2.269804797032e+01
0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 0.499999 1.732877881136e+01 1.732819001086e+01 6.671809981446e+00 2.011807085410e+01
0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 0.833333 1.328084086481e+01 1.327978568452e+01 1.072021430458e+01 1.760856603200e+01
1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 1.16667 9.764795284605e+00 9.763307030575e+00 1.423669295682e+01 1.521227157402e+01
1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 1.5 6.876991639258e+00 6.875215357908e+00 1.712478462907e+01 1.296595961048e+01
1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 1.83333 4.633455927868e+00 4.631602980059e+00 1.936839700746e+01 1.089879733960e+01
2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 2.16666 2.983966658160e+00 2.982242889579e+00 2.101775709909e+01 9.031344427757e+00
2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 2.5 1.835677067321e+00 1.834226374356e+00 2.216577361579e+01 7.375229710892e+00
2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 2.83333 1.078314727984e+00 1.077198297082e+00 2.292280169463e+01 5.933476222831e+00
3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 3.16666 6.047305559881e-01 6.039382768019e-01 2.339606171642e+01 4.701379781811e+00
3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 3.5 3.237709471477e-01 3.232490525737e-01 2.367675094202e+01 3.667800399947e+00
3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00 3.83333 1.655104664919e-01 1.651896628094e-01 2.383481033297e+01 2.816701882840e+00
4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 4.16666 8.080257208790e-02 8.061777230439e-02 2.391938222446e+01 2.128773573943e+00
4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 4.5 3.768568648974e-02 3.758557521047e-02 2.396241442236e+01 1.582986272151e+00
4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 4.83333 1.679767757983e-02 1.674652868515e-02 2.398325346951e+01 1.157966472261e+00
5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01 5.16666 7.158752068527e-03 7.134045498639e-03 2.399286595319e+01 8.331126368288e-01
5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 5.49999 2.918449216371e-03 2.907143228024e-03 2.399709285582e+01 5.894176946317e-01
5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 5.83333 1.138722696853e-03 1.133812458958e-03 2.399886618686e+01 4.099979928610e-01
6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 6.16666 4.254688739372e-04 4.234417516203e-04 2.399957655776e+01 2.803568840115e-01
6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 6.49999 1.523139983733e-04 1.515173747129e-04 2.399984848228e+01 1.884293356558e-01
6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 6.83333 5.227267561574e-05 5.197429139505e-05 2.399994802546e+01 1.244625136568e-01
7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 7.16666 1.720732481390e-05 1.710067670559e-05 2.399998289914e+01 8.078763518346e-02
7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 7.49999 5.436192377492e-06 5.399779934721e-06 2.399999460008e+01 5.153271367642e-02
7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 7.83333 1.649130960882e-06 1.637243309891e-06 2.399999836265e+01 3.231654723603e-02
8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 8.16666 4.806491384918e-07 4.769346821798e-07 2.399999952298e+01 1.995365519780e-02
8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 8.49999 1.346725367296e-07 1.335606127303e-07 2.399999986637e+01 1.218958904147e-02
8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 8.83332 3.634765900813e-08 3.602791839459e-08 2.399999996391e+01 7.477287155024e-03
9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 9.16666 9.688623041821e-09 9.597780290504e-09 2.399999999035e+01 4.798487469933e-03
9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 9.49999 3.521368977494e-09 3.486222293220e-09 2.399999999646e+01 3.529761276501e-03
9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 9.83332 5.266906602284e-09 5.215749226507e-09 2.399999999473e+01 3.350250040814e-03
10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 10.1667 1.826871464878e-08 1.810246324016e-08 2.399999998184e+01 4.187235208024e-03
10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 10.5 6.734356351424e-08 6.676736160418e-08 2.399999993318e+01 6.195716013747e-03
10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 10.8333 2.402639315261e-07 2.383343345219e-07 2.399999976160e+01 9.768664012917e-03
11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 11.1667 8.242843021403e-07 8.180891038829e-07 2.399999918184e+01 1.557505013534e-02
11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 11.5 2.716922550563e-06 2.697877246518e-06 2.399999730203e+01 2.462264894634e-02
11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 11.8333 8.598959195576e-06 8.542946811951e-06 2.399999145694e+01 3.834165440468e-02
12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 12.1667 2.611819664726e-05 2.596074262029e-05 2.399997403911e+01 5.868305693642e-02
12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02 12.5 7.608967018345e-05 7.566701713579e-05 2.399992433280e+01 8.822247450093e-02
12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 12.8333 2.124941138848e-04 2.114118443810e-04 2.399978858791e+01 1.302558794728e-01
13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 13.1667 5.685367830447e-04 5.658959579464e-04 2.399943410371e+01 1.888688939337e-01
13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 13.5 1.456506511482e-03 1.450373186789e-03 2.399854962636e+01 2.689568433448e-01
13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 13.8333 3.570772370464e-03 3.557230846911e-03 2.399644276854e+01 3.761696764497e-01
14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 14.1667 8.372702448878e-03 8.344318210639e-03 2.399165568097e+01 5.167554989985e-01
14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01 14.5 1.876668623866e-02 1.871028306587e-02 2.398128971585e+01 6.972801618690e-01
14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01 14.8333 4.018855159260e-02 4.008246070012e-02 2.395991753788e+01 9.242091443376e-01
15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 15.1667 8.218587186998e-02 8.199729506765e-02 2.391800270312e+01 1.203352315082e+00
15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00 15.5 1.604262489166e-01 1.601100284779e-01 2.383988996924e+01 1.539191520807e+00
15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 15.8333 2.987859018794e-01 2.982865097159e-01 2.370171348748e+01 1.934133647610e+00
16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 16.1667 5.307585250826e-01 5.300169113002e-01 2.346998308534e+01 2.387754908516e+00
16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00 16.5 8.989956902585e-01 8.979611508127e-01 2.310203884528e+01 2.896121734263e+00
16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 16.8333 1.451582042860e+00 1.450226361457e+00 2.254977363414e+01 3.451285434098e+00
17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 17.1666 2.233972730531e+00 2.232300602882e+00 2.176769939234e+01 4.041047732557e+00
17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 17.5 3.276610345963e+00 3.274658958341e+00 2.072534103671e+01 4.649079608373e+00
17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 17.8333 4.580032364282e+00 4.577856581130e+00 1.942214341402e+01 5.255445898751e+00
18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 18.1666 6.101263068319e+00 6.098911107813e+00 1.790108888775e+01 5.837544906621e+00
18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 18.5 7.746550871479e+00 7.744044086595e+00 1.625595590970e+01 6.371420572379e+00
18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 18.8333 9.375124347455e+00 9.372456106649e+00 1.462754389060e+01 6.833351769764e+00
19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 19.1666 1.081616435426e+01 1.081332243664e+01 1.318667756164e+01 7.201577340311e+00
19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 19.5 1.189711476997e+01 1.189411416972e+01 1.210588582943e+01 7.457984760704e+00
19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 19.8333 1.247718192013e+01 1.247408415262e+01 1.152591584704e+01 7.589581188882e+00

198
ex12a.sel
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@ -1,46 +1,46 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+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 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 15.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 16.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
19.5 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
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 0.5 1.686181418171e+01 1.686133609177e+01 7.138663899857e+00 2.011377529319e+01 4.381717856911e-06 5.068336357465e-04
1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04 1.5 6.421492325340e+00 6.419558988190e+00 1.758044099841e+01 1.294968671940e+01 1.730376476405e-05 5.127073405303e-04
2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05 2.5 1.759908542190e+00 1.758534659760e+00 2.224146533045e+01 7.342808261286e+00 3.561257293522e-05 9.186006160950e-05
3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05 3.5 3.571924633149e-01 3.567054178272e-01 2.364329457695e+01 3.623408283676e+00 4.959925524492e-05 -3.682506955420e-05
4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05 4.5 5.490209784602e-02 5.479279662349e-02 2.394520720116e+01 1.538555967128e+00 5.006313596843e-05 -1.968447681349e-05
5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06 5.5 6.484238384543e-03 6.467124486913e-03 2.399353287478e+01 5.556625533107e-01 3.820767165772e-05 -4.051252484529e-06
6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07 6.5 5.926340099388e-04 5.906785139699e-04 2.399940932136e+01 1.684990632468e-01 2.262672987207e-05 -4.873052767447e-07
7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08 7.5 4.190926759329e-05 4.174299653563e-05 2.399995825706e+01 4.224784404205e-02 1.054699173424e-05 -3.900783490287e-08
8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09 8.5 2.276345752225e-06 2.265781715229e-06 2.399999773432e+01 8.664946370898e-03 3.823149392504e-06 -2.221207691281e-09
9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03 9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01 13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01 14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00 15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00 16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00 17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00 18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00 19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.5 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 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -101,64 +101,64 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 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 19.5 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 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01 0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05 0.5 1.732877229921e+01 1.732818349805e+01 6.671816494264e+00 2.011806700216e+01 9.000888655936e-08 3.998622946965e-05
0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01 0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01 1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05 1.5 6.876979953496e+00 6.875203671269e+00 1.712479631571e+01 1.296594983166e+01 1.040652508347e-06 5.706265745151e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01 1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00 2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05 2.5 1.835670035543e+00 1.834219344991e+00 2.216578064515e+01 7.375218041904e+00 3.202792317384e-06 1.617537637820e-05
2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00 2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00 3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06 3.5 3.237687664602e-01 3.232468743784e-01 2.367675312021e+01 3.667790507022e+00 5.217031898322e-06 -3.366526105468e-06
3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00 3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00 4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06 4.5 3.768529740313e-02 3.758518698196e-02 2.396241481059e+01 1.582979760722e+00 5.639342374260e-06 -2.476867171957e-06
4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00 4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01 5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07 5.5 2.918406918575e-03 2.907101076281e-03 2.399709289797e+01 5.894142528778e-01 4.455972090574e-06 -4.912290738971e-07
5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01 5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01 6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08 6.5 1.523110829998e-04 1.515144734559e-04 2.399984848518e+01 1.884278508342e-01 2.697942284667e-06 -4.814123623066e-08
6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01 6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02 7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09 7.5 5.436060938942e-06 5.399649329853e-06 2.399999460021e+01 5.153218578890e-02 1.262649987381e-06 -2.664487697096e-09
7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02 7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02 8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11 8.5 1.346685591699e-07 1.335566667217e-07 2.399999986637e+01 1.218943044689e-02 2.986653165113e-07 -8.898264277299e-11
8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03 8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03 9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03 9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03 9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03 10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02 11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02 11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02 12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01 13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01 14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01 14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01 14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00 15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00 15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00 15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00 16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00 16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00 16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00 17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00 17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00 17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00 18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00 18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00 18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00 19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00 19.5 1.189712386893e+01 1.189412326749e+01 1.210587673166e+01 7.457991576084e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00 19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00

36
ex13a.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

36
ex13ac.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

36
ex13b.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

36
ex13c.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

688
ex14.out
View File

@ -88,20 +88,20 @@ Initial solution 1. Brine
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.713 pH = 5.713
pe = 14.962 Equilibrium with O2(g) pe = 14.957 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 243037 Specific Conductance (µS/cm, 25°C) = 243334
Density (g/cm³) = 1.21639 Density (g/cm³) = 1.21644
Volume (L) = 1.13690 Volume (L) = 1.13686
Viscosity (mPa s) = 1.95446 Viscosity (mPa s) = 1.95122
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00 Ionic strength (mol/kgw) = 7.267e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.608e-03 Total alkalinity (eq/kg) = 3.607e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.249e-13 Electrical balance (eq) = -1.687e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 11
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.553674e+01 Total O = 5.553674e+01
@ -111,86 +111,88 @@ Initial solution 1. Brine
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 OH- 8.877e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0) HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0)
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0) AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.460 -143.734 0.727 35.46
C(4) 3.960e-03 C(4) 3.960e-03
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 10.08 CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43 CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32 HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19 CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87 (CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79 Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 10.08 CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0) CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 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 2.243e-09 2.778e-06 -8.649 -5.556 3.093 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.609e-01 Mg 1.609e-01
Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22 Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0) Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0)
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
O(0) 9.585e-05 Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16 CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
HSO4- 1.527e-09 8.387e-09 -8.816 -8.076 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.01 -4.28 CaSO4 Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.15 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.97 -143.77 -2.80 CH4 CH4(g) -140.93 -143.73 -2.80 CH4
CO2(g) -1.51 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2 Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.39 -44.49 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.68 -147.62 -7.94 H2S H2S(g) -139.13 -147.07 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O Kieserite -3.58 -4.74 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.21 -99.33 4.88 S Sulfur -103.67 -98.79 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4 Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -230,8 +232,8 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.059e-01 5.898e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -239,27 +241,27 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
As 2.500e-08 2.500e-08 As 2.500e-08 2.500e-08
C 3.968e-03 3.968e-03 C 3.968e-03 3.968e-03
Ca 4.622e-01 4.622e-01 Ca 4.626e-01 4.626e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.642e-01 1.642e-01 Mg 1.639e-01 1.639e-01
Na 5.402e+00 5.402e+00 Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03 S 4.725e-03 4.725e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.720 Charge balance pH = 5.720 Charge balance
pe = 14.955 Adjusted to redox equilibrium pe = 14.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242973 Specific Conductance (µS/cm, 25°C) = 243276
Density (g/cm³) = 1.21636 Density (g/cm³) = 1.21641
Volume (L) = 1.13689 Volume (L) = 1.13685
Viscosity (mPa s) = 1.95495 Viscosity (mPa s) = 1.95167
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00 Ionic strength (mol/kgw) = 7.267e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.625e-03 Total alkalinity (eq/kg) = 3.623e-03
Total CO2 (mol/kg) = 3.968e-03 Total CO2 (mol/kg) = 3.968e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 3.117e-09 Electrical balance (eq) = 2.017e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110160e+02 Total H = 1.110160e+02
@ -270,87 +272,89 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00 H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00
OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33 OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0) HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0)
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0) H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0)
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0) AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.470 -143.744 0.727 35.46
C(4) 3.968e-03 C(4) 3.968e-03
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 10.08 CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43 CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32 HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19 CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87 (CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87
Ca 4.622e-01 Ca 4.626e-01
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79 Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 10.08 CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0) CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0) HCl 2.205e-09 2.731e-06 -8.657 -5.564 3.093 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.642e-01 Mg 1.639e-01
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22 Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0) Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0)
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.400e+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 NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
O(0) 9.585e-05 Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27 H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16 CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
HSO4- 1.504e-09 8.262e-09 -8.823 -8.083 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.02 -4.28 CaSO4 Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.98 -143.78 -2.80 CH4 CH4(g) -140.94 -143.74 -2.80 CH4
CO2(g) -1.52 -2.98 -1.47 CO2 CO2(g) -1.51 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.39 -44.49 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.70 -147.63 -7.94 H2S H2S(g) -139.15 -147.08 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O Kieserite -3.57 -4.73 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.22 -99.34 4.88 S Sulfur -103.68 -98.80 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4 Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -383,9 +387,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
NaX 9.010e-01 9.010e-01 9.010e-01 0.298 NaX 9.013e-01 9.013e-01 9.013e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 CaX2 4.039e-02 8.078e-02 8.078e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 MgX2 8.941e-03 1.788e-02 1.788e-02 0.517
------------------------------------------------------ ------------------------------------------------------
Beginning of initial surface-composition calculations. Beginning of initial surface-composition calculations.
@ -396,7 +400,7 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
5.630e-02 Surface charge, eq 5.629e-02 Surface charge, eq
3.018e-01 sigma, C/m² 3.018e-01 sigma, C/m²
4.360e-02 psi, V 4.360e-02 psi, V
-1.697e+00 -F*psi/RT -1.697e+00 -F*psi/RT
@ -411,11 +415,11 @@ Surf
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226 SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 8.727e-03 0.125 8.727e-03 -2.059 SurfOH 8.733e-03 0.125 8.733e-03 -2.059
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029 SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150 SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686 SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686
SurfO- 2.938e-05 0.000 2.938e-05 -4.532 SurfO- 2.942e-05 0.000 2.942e-05 -4.531
------------------ ------------------
End of simulation. End of simulation.
@ -462,18 +466,18 @@ Initial solution 0. 20 x precipitation
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.600 pH = 4.600
pe = 16.022 Equilibrium with O2(g) pe = 16.018 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 81 Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89051 Viscosity (mPa s) = 0.89049
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.036e-03 Ionic strength (mol/kgw) = 1.041e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05 Total alkalinity (eq/kg) = -2.631e-05
Total CO2 (mol/kg) = 1.096e-05 Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.978e-16 Electrical balance (eq) = 1.884e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -488,78 +492,80 @@ Initial solution 0. 20 x precipitation
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 CH4 0.000e+00 0.000e+00 -145.518 -145.518 0.000 35.46
C(4) 1.096e-05 C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 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 24.58 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 9.67 CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 NaHCO3 1.960e-11 1.961e-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 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 9.67 CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0)
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 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) HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
Mg 3.580e-05 Mg 3.580e-05
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04 Na 1.227e-04
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.22 -7.50 -4.28 CaSO4 Anhydrite -3.18 -7.49 -4.31 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3 Aragonite -7.90 -16.24 -8.34 CaCO3
Calcite -7.76 -16.24 -8.48 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.75 -145.55 -2.80 CH4 CH4(g) -142.72 -145.52 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2 Dolomite -16.13 -33.21 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.30 -144.23 -7.94 H2S H2S(g) -136.26 -144.19 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O Mirabilite -10.85 -11.56 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -100.93 -96.05 4.88 S Sulfur -100.90 -96.02 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4 Thenardite -12.21 -11.56 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -578,122 +584,124 @@ Using pure phase assemblage 0.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.031e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.975e-02 -2.516e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.051e-03 7.051e-03 C 7.049e-03 7.049e-03
Ca 1.824e-03 1.824e-03 Ca 1.821e-03 1.821e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.411e-03 1.411e-03 Mg 1.413e-03 1.413e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.047 Charge balance pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium pe = 13.571 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602 Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550 Viscosity (mPa s) = 0.89566
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03 Ionic strength (mol/kgw) = 9.663e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.989e-03 Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.051e-03 Total CO2 (mol/kg) = 7.049e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.051e-15 Electrical balance (eq) = 1.893e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552478e+01 Total O = 5.552477e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 OH- 1.249e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00 H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.051e-03 C(4) 7.049e-03
HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65 HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 9.72 CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67 CO3-2 4.116e-06 2.778e-06 -5.386 -5.556 -0.171 -3.67
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
Ca 1.824e-03 Ca 1.821e-03
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93 Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 9.72 CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0) CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0)
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0) HCl 3.699e-12 3.735e-12 -11.432 -11.428 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.411e-03 Mg 1.413e-03
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62 Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0) MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0)
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
Na 1.227e-04 Na 1.227e-04
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34 HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.56 -6.84 -4.28 CaSO4 Anhydrite -2.51 -6.83 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.75 -143.56 -2.80 CH4 CH4(g) -140.72 -143.52 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.35 -149.29 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S Sulfur -105.99 -101.11 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4 Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -941,16 +949,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07 Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 4.124e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
2.452e-03 Surface charge, eq 2.454e-03 Surface charge, eq
1.314e-02 sigma, C/m² 1.315e-02 sigma, C/m²
5.022e-02 psi, V 5.023e-02 psi, V
-1.955e+00 -F*psi/RT -1.955e+00 -F*psi/RT
1.416e-01 exp(-F*psi/RT) 1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
@ -962,12 +970,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 5.085e-02 0.726 5.086e-02 -1.294 SurfOH 5.085e-02 0.726 5.085e-02 -1.294
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899 SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
SurfO- 4.692e-03 0.067 4.693e-03 -2.329 SurfO- 4.691e-03 0.067 4.691e-03 -2.329
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738 SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598 SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694 SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -976,37 +984,37 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171 CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168 MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043 NaX 9.540e-04 9.540e-04 9.540e-04 -0.043
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 1.837e-10 1.837e-10 As 1.838e-10 1.838e-10
C 7.050e-03 7.050e-03 C 7.048e-03 7.048e-03
Ca 1.803e-03 1.803e-03 Ca 1.799e-03 1.799e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.431e-03 1.431e-03 Mg 1.434e-03 1.434e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.046 Charge balance pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium pe = 13.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602 Specific Conductance (µS/cm, 25°C) = 601
Density (g/cm³) = 0.99746 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550 Viscosity (mPa s) = 0.89566
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.645e-03 Ionic strength (mol/kgw) = 9.659e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.987e-03 Total alkalinity (eq/kg) = 5.985e-03
Total CO2 (mol/kg) = 7.050e-03 Total CO2 (mol/kg) = 7.048e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.167e-09 Electrical balance (eq) = 7.192e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 11
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -1018,86 +1026,88 @@ X 1.000e+00 mol
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04 OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00 H+ 9.838e-08 8.997e-08 -7.007 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 1.837e-10 As 1.838e-10
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0) HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0) H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0)
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0) AsO4-3 6.694e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0) H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.050e-03 C(4) 7.048e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 9.72 CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67 CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87 (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.803e-03 Ca 1.799e-03
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 Ca+2 1.747e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 9.72 CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0) CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0) HCl 3.703e-12 3.739e-12 -11.431 -11.427 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.431e-03 Mg 1.434e-03
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62 Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0) MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0)
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
Na 1.227e-04 Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34 HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.57 -6.84 -4.28 CaSO4 Anhydrite -2.52 -6.83 -4.31 CaSO4
Aragonite -0.15 -8.49 -8.34 CaCO3 Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.75 -143.55 -2.80 CH4 CH4(g) -140.72 -143.52 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.35 -149.29 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S Sulfur -105.99 -101.11 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4 Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00 1 4.6256e-01 1.6385e-01 5.4020e+00 2.5000e-02 5.7204e+00 0.0000e+00
1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00 1 3.3952e-04 2.8361e-04 9.8901e-02 6.9283e-04 7.1612e+00 1.8508e+00
2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00 2 2.8743e-05 2.0924e-05 2.4018e-02 7.7786e-02 8.6174e+00 1.8507e+00
3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00 3 1.4707e-05 9.6112e-06 1.4378e-02 6.0780e-01 9.1603e+00 1.8501e+00
4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00 4 1.2777e-05 8.0708e-06 1.2262e-02 1.0679e+00 9.3114e+00 1.8491e+00
5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00 5 1.2370e-05 7.7447e-06 1.1473e-02 1.2573e+00 9.3550e+00 1.8478e+00
6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00 6 1.2393e-05 7.7613e-06 1.1090e-02 1.2861e+00 9.3603e+00 1.8465e+00
7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00 7 1.2586e-05 7.9125e-06 1.0865e-02 1.2432e+00 9.3502e+00 1.8453e+00
8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00 8 1.2858e-05 8.1266e-06 1.0710e-02 1.1733e+00 9.3338e+00 1.8441e+00
9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00 9 1.3173e-05 8.3742e-06 1.0588e-02 1.0961e+00 9.3147e+00 1.8430e+00
10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00 10 1.3514e-05 8.6428e-06 1.0483e-02 1.0197e+00 9.2945e+00 1.8420e+00
11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00 11 1.3875e-05 8.9269e-06 1.0388e-02 9.4708e-01 9.2741e+00 1.8410e+00
12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00 12 1.4253e-05 9.2246e-06 1.0300e-02 8.7909e-01 9.2537e+00 1.8402e+00
13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00 13 1.4647e-05 9.5351e-06 1.0217e-02 8.1586e-01 9.2333e+00 1.8393e+00
14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00 14 1.5058e-05 9.8588e-06 1.0139e-02 7.5715e-01 9.2130e+00 1.8386e+00
15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00 15 1.5486e-05 1.0196e-05 1.0064e-02 7.0268e-01 9.1929e+00 1.8379e+00
16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00 16 1.5933e-05 1.0548e-05 9.9931e-03 6.5211e-01 9.1728e+00 1.8372e+00
17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00 17 1.6399e-05 1.0915e-05 9.9253e-03 6.0514e-01 9.1528e+00 1.8366e+00
18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00 18 1.6885e-05 1.1298e-05 9.8605e-03 5.6148e-01 9.1329e+00 1.8361e+00
19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00 19 1.7394e-05 1.1698e-05 9.7984e-03 5.2089e-01 9.1130e+00 1.8355e+00
20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00 20 1.7925e-05 1.2117e-05 9.7388e-03 4.8313e-01 9.0931e+00 1.8351e+00
21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00 21 1.8482e-05 1.2555e-05 9.6816e-03 4.4798e-01 9.0733e+00 1.8346e+00
22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00 22 1.9064e-05 1.3014e-05 9.6267e-03 4.1527e-01 9.0534e+00 1.8342e+00
23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00 23 1.9675e-05 1.3496e-05 9.5738e-03 3.8480e-01 9.0336e+00 1.8338e+00
24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00 24 2.0316e-05 1.4000e-05 9.5229e-03 3.5643e-01 9.0137e+00 1.8335e+00
25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00 25 2.0988e-05 1.4530e-05 9.4738e-03 3.3000e-01 8.9937e+00 1.8331e+00
26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00 26 2.1695e-05 1.5086e-05 9.4263e-03 3.0538e-01 8.9737e+00 1.8328e+00
27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00 27 2.2438e-05 1.5671e-05 9.3805e-03 2.8245e-01 8.9536e+00 1.8325e+00
28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00 28 2.3219e-05 1.6287e-05 9.3362e-03 2.6110e-01 8.9335e+00 1.8323e+00
29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00 29 2.4042e-05 1.6935e-05 9.2932e-03 2.4122e-01 8.9132e+00 1.8320e+00
30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00 30 2.4909e-05 1.7617e-05 9.2515e-03 2.2270e-01 8.8929e+00 1.8318e+00
31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00 31 2.5823e-05 1.8337e-05 9.2111e-03 2.0548e-01 8.8724e+00 1.8316e+00
32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00 32 2.6788e-05 1.9097e-05 9.1717e-03 1.8944e-01 8.8518e+00 1.8314e+00
33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00 33 2.7806e-05 1.9900e-05 9.1334e-03 1.7453e-01 8.8311e+00 1.8312e+00
34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00 34 2.8884e-05 2.0748e-05 9.0961e-03 1.6067e-01 8.8102e+00 1.8311e+00
35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00 35 3.0023e-05 2.1645e-05 9.0596e-03 1.4779e-01 8.7892e+00 1.8309e+00
36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00 36 3.1229e-05 2.2595e-05 9.0239e-03 1.3582e-01 8.7680e+00 1.8308e+00
37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00 37 3.2508e-05 2.3602e-05 8.9890e-03 1.2471e-01 8.7466e+00 1.8307e+00
38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00 38 3.3864e-05 2.4669e-05 8.9546e-03 1.1441e-01 8.7251e+00 1.8306e+00
39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00 39 3.5303e-05 2.5803e-05 8.9209e-03 1.0485e-01 8.7033e+00 1.8305e+00
40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00 40 3.6832e-05 2.7006e-05 8.8876e-03 9.6002e-02 8.6813e+00 1.8304e+00
41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00 41 3.8458e-05 2.8287e-05 8.8547e-03 8.7806e-02 8.6592e+00 1.8303e+00
42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00 42 4.0188e-05 2.9649e-05 8.8222e-03 8.0224e-02 8.6368e+00 1.8302e+00
43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00 43 4.2032e-05 3.1101e-05 8.7899e-03 7.3217e-02 8.6141e+00 1.8301e+00
44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00 44 4.3998e-05 3.2648e-05 8.7578e-03 6.6745e-02 8.5912e+00 1.8300e+00
45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00 45 4.6096e-05 3.4300e-05 8.7257e-03 6.0774e-02 8.5681e+00 1.8300e+00
46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00 46 4.8338e-05 3.6065e-05 8.6936e-03 5.5271e-02 8.5447e+00 1.8299e+00
47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00 47 5.0735e-05 3.7952e-05 8.6614e-03 5.0203e-02 8.5210e+00 1.8299e+00
48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00 48 5.3302e-05 3.9973e-05 8.6290e-03 4.5543e-02 8.4970e+00 1.8298e+00
49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00 49 5.6053e-05 4.2138e-05 8.5962e-03 4.1261e-02 8.4727e+00 1.8298e+00
50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00 50 5.9004e-05 4.4460e-05 8.5630e-03 3.7331e-02 8.4482e+00 1.8298e+00
51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00 51 6.2172e-05 4.6954e-05 8.5292e-03 3.3730e-02 8.4233e+00 1.8297e+00
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141 1.7882e-03 1.4384e-03 1.3922e-04 1.8400e-04 7.0467e+00 1.8289e+00 141 1.7836e-03 1.4418e-03 1.3938e-04 1.8409e-04 7.0465e+00 1.8294e+00
142 1.7888e-03 1.4385e-03 1.3736e-04 1.8396e-04 7.0466e+00 1.8289e+00 142 1.7843e-03 1.4420e-03 1.3749e-04 1.8405e-04 7.0464e+00 1.8294e+00
143 1.7895e-03 1.4386e-03 1.3570e-04 1.8392e-04 7.0465e+00 1.8289e+00 143 1.7849e-03 1.4421e-03 1.3582e-04 1.8401e-04 7.0463e+00 1.8294e+00
144 1.7900e-03 1.4387e-03 1.3423e-04 1.8389e-04 7.0464e+00 1.8289e+00 144 1.7855e-03 1.4421e-03 1.3434e-04 1.8398e-04 7.0462e+00 1.8294e+00
145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00 145 1.7861e-03 1.4422e-03 1.3302e-04 1.8395e-04 7.0462e+00 1.8294e+00
146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00 146 1.7866e-03 1.4422e-03 1.3186e-04 1.8392e-04 7.0461e+00 1.8294e+00
147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00 147 1.7871e-03 1.4422e-03 1.3082e-04 1.8390e-04 7.0461e+00 1.8294e+00
148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00 148 1.7875e-03 1.4421e-03 1.2990e-04 1.8388e-04 7.0461e+00 1.8294e+00
149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00 149 1.7879e-03 1.4421e-03 1.2909e-04 1.8386e-04 7.0460e+00 1.8294e+00
150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00 150 1.7883e-03 1.4420e-03 1.2837e-04 1.8385e-04 7.0460e+00 1.8294e+00
151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00 151 1.7887e-03 1.4419e-03 1.2772e-04 1.8384e-04 7.0460e+00 1.8294e+00
152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00 152 1.7891e-03 1.4418e-03 1.2716e-04 1.8382e-04 7.0459e+00 1.8294e+00
153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00 153 1.7894e-03 1.4417e-03 1.2665e-04 1.8381e-04 7.0459e+00 1.8294e+00
154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00 154 1.7897e-03 1.4416e-03 1.2620e-04 1.8381e-04 7.0459e+00 1.8294e+00
155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00 155 1.7901e-03 1.4415e-03 1.2581e-04 1.8380e-04 7.0459e+00 1.8294e+00
156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00 156 1.7904e-03 1.4413e-03 1.2545e-04 1.8379e-04 7.0459e+00 1.8294e+00
157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00 157 1.7906e-03 1.4412e-03 1.2514e-04 1.8379e-04 7.0459e+00 1.8294e+00
158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00 158 1.7909e-03 1.4410e-03 1.2486e-04 1.8378e-04 7.0459e+00 1.8294e+00
159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00 159 1.7912e-03 1.4409e-03 1.2462e-04 1.8378e-04 7.0459e+00 1.8294e+00
160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00 160 1.7915e-03 1.4407e-03 1.2440e-04 1.8378e-04 7.0459e+00 1.8294e+00
161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00 161 1.7917e-03 1.4405e-03 1.2421e-04 1.8378e-04 7.0458e+00 1.8294e+00
162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00 162 1.7920e-03 1.4404e-03 1.2404e-04 1.8377e-04 7.0458e+00 1.8294e+00
163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00 163 1.7922e-03 1.4402e-03 1.2388e-04 1.8377e-04 7.0458e+00 1.8294e+00
164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00 164 1.7924e-03 1.4400e-03 1.2375e-04 1.8377e-04 7.0458e+00 1.8294e+00
165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00 165 1.7927e-03 1.4399e-03 1.2363e-04 1.8377e-04 7.0458e+00 1.8294e+00
166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00 166 1.7929e-03 1.4397e-03 1.2352e-04 1.8377e-04 7.0458e+00 1.8294e+00
167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00 167 1.7931e-03 1.4395e-03 1.2343e-04 1.8377e-04 7.0458e+00 1.8294e+00
168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00 168 1.7933e-03 1.4394e-03 1.2334e-04 1.8377e-04 7.0458e+00 1.8294e+00
169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00 169 1.7935e-03 1.4392e-03 1.2327e-04 1.8377e-04 7.0458e+00 1.8294e+00
170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00 170 1.7938e-03 1.4390e-03 1.2320e-04 1.8377e-04 7.0458e+00 1.8294e+00
171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00 171 1.7940e-03 1.4388e-03 1.2315e-04 1.8377e-04 7.0458e+00 1.8294e+00
172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00 172 1.7942e-03 1.4387e-03 1.2309e-04 1.8378e-04 7.0458e+00 1.8294e+00
173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00 173 1.7944e-03 1.4385e-03 1.2305e-04 1.8378e-04 7.0458e+00 1.8294e+00
174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00 174 1.7946e-03 1.4383e-03 1.2301e-04 1.8378e-04 7.0458e+00 1.8294e+00
175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00 175 1.7948e-03 1.4381e-03 1.2297e-04 1.8378e-04 7.0458e+00 1.8294e+00
176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00 176 1.7950e-03 1.4380e-03 1.2294e-04 1.8378e-04 7.0458e+00 1.8294e+00
177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00 177 1.7952e-03 1.4378e-03 1.2291e-04 1.8378e-04 7.0458e+00 1.8294e+00
178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00 178 1.7953e-03 1.4376e-03 1.2289e-04 1.8378e-04 7.0459e+00 1.8294e+00
179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00 179 1.7955e-03 1.4374e-03 1.2286e-04 1.8379e-04 7.0459e+00 1.8294e+00
180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00 180 1.7957e-03 1.4373e-03 1.2284e-04 1.8379e-04 7.0459e+00 1.8294e+00
181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00 181 1.7959e-03 1.4371e-03 1.2283e-04 1.8379e-04 7.0459e+00 1.8294e+00
182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00 182 1.7961e-03 1.4369e-03 1.2281e-04 1.8379e-04 7.0459e+00 1.8294e+00
183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00 183 1.7963e-03 1.4368e-03 1.2280e-04 1.8379e-04 7.0459e+00 1.8294e+00
184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00 184 1.7964e-03 1.4366e-03 1.2278e-04 1.8380e-04 7.0459e+00 1.8294e+00
185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00 185 1.7966e-03 1.4364e-03 1.2277e-04 1.8380e-04 7.0459e+00 1.8294e+00
186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00 186 1.7968e-03 1.4363e-03 1.2276e-04 1.8380e-04 7.0459e+00 1.8294e+00
187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 187 1.7970e-03 1.4361e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 188 1.7971e-03 1.4359e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00 189 1.7973e-03 1.4358e-03 1.2274e-04 1.8380e-04 7.0459e+00 1.8294e+00
190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00 190 1.7975e-03 1.4356e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00 191 1.7977e-03 1.4354e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 192 1.7978e-03 1.4353e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 193 1.7980e-03 1.4351e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 194 1.7982e-03 1.4350e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00 195 1.7983e-03 1.4348e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 196 1.7985e-03 1.4347e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 197 1.7986e-03 1.4345e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 198 1.7988e-03 1.4343e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 199 1.7990e-03 1.4342e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 200 1.7991e-03 1.4340e-03 1.2270e-04 1.8383e-04 7.0459e+00 1.8294e+00

2
ex15.sel
View File

@ -4,7 +4,7 @@
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04

148
ex16.out
View File

@ -85,7 +85,7 @@ Initial solution 1.
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89070 Viscosity (mPa s) = 0.89070
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.855e-04 Ionic strength (mol/kgw) = 4.856e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.828e-04 Total carbon (mol/kg) = 7.828e-04
Total CO2 (mol/kg) = 7.828e-04 Total CO2 (mol/kg) = 7.828e-04
@ -108,20 +108,20 @@ C(4) 7.828e-04
CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43 CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43
HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57 HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57
MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 9.66 CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66
NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73
CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97 CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97
KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
(CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87 (CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87
CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60
MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.780e-05 7.042e-05 -4.109 -4.152 -0.043 -18.17 Ca+2 7.782e-05 7.044e-05 -4.109 -4.152 -0.043 -18.17
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66
CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 9.66 CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22
CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60
CaOH+ 1.899e-11 1.852e-11 -10.721 -10.732 -0.011 (0) CaOH+ 1.900e-11 1.853e-11 -10.721 -10.732 -0.011 (0)
CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0)
Cl 1.400e-05 Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 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) HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0)
@ -130,29 +130,31 @@ H(0) 5.636e-24
K 2.800e-05 K 2.800e-05
K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92
Mg 2.900e-05 Mg 2.900e-05
Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40
MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82
Na 1.340e-04 Na 1.340e-04
Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 Na+ 1.340e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53
Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 O2 0.000e+00 0.000e+00 -45.263 -45.263 0.000 30.40
S(6) 1.000e-05 S(6) 1.000e-05
SO4-2 9.805e-06 8.872e-06 -5.009 -5.052 -0.043 15.25 SO4-2 9.837e-06 8.902e-06 -5.007 -5.051 -0.043 14.51
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22
MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92
HSO4- 5.581e-10 5.443e-10 -9.253 -9.264 -0.011 40.27 HSO4- 5.600e-10 5.461e-10 -9.252 -9.263 -0.011 40.27
Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82
CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0)
Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96
Si 2.730e-04 Si 2.730e-04
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 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 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
@ -162,7 +164,7 @@ Si 2.730e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.93 -9.20 -4.28 CaSO4 Anhydrite -4.89 -9.20 -4.31 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3 Aragonite -3.44 -11.78 -8.34 CaCO3
Arcanite -12.30 -14.18 -1.88 K2SO4 Arcanite -12.30 -14.18 -1.88 K2SO4
Calcite -3.30 -11.78 -8.48 CaCO3 Calcite -3.30 -11.78 -8.48 CaCO3
@ -170,22 +172,22 @@ Si 2.730e-04
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2 CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2
Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.65 -9.20 -4.55 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2 H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl Halite -10.32 -8.75 1.57 NaCl
Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.64 -1.16 MgSO4:H2O Kieserite -8.47 -9.63 -1.16 MgSO4:H2O
Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O Mirabilite -12.11 -12.82 -0.71 Na2SO4:10H2O
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.37 -45.26 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2 Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2 SiO2(a) -0.85 -3.56 -2.71 SiO2
Sylvite -10.33 -9.43 0.90 KCl Sylvite -10.33 -9.43 0.90 KCl
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Thenardite -12.52 -12.82 -0.30 Na2SO4 Thenardite -13.47 -12.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -212,7 +214,7 @@ Initial solution 2.
Specific Conductance (µS/cm, 25°C) = 97 Specific Conductance (µS/cm, 25°C) = 97
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89116 Viscosity (mPa s) = 0.89117
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.317e-03 Ionic strength (mol/kgw) = 1.317e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -236,21 +238,21 @@ Initial solution 2.
C(4) 1.200e-03 C(4) 1.200e-03
HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58 HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58
CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43 CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43
CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 9.67 CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67
MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92 CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92
NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60
KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
(CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87 (CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.584e-04 2.201e-04 -3.588 -3.657 -0.070 -18.13 Ca+2 2.585e-04 2.202e-04 -3.587 -3.657 -0.070 -18.13
CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67
CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 9.67 CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22
CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60
CaOH+ 2.400e-10 2.305e-10 -9.620 -9.637 -0.018 (0) CaOH+ 2.402e-10 2.306e-10 -9.619 -9.637 -0.018 (0)
CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 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) HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0)
@ -259,62 +261,64 @@ H(0) 3.555e-25
K 4.000e-05 K 4.000e-05
K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01 K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01
KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81 Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81
MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40
MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
MgOH+ 1.424e-09 1.368e-09 -8.847 -8.864 -0.017 (0) MgOH+ 1.423e-09 1.368e-09 -8.847 -8.864 -0.017 (0)
Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32
Na 2.590e-04 Na 2.590e-04
Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47
NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62
Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 O2 0.000e+00 0.000e+00 -42.863 -42.863 0.000 30.40
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.380e-05 2.026e-05 -4.624 -4.693 -0.070 15.76 SO4-2 2.400e-05 2.043e-05 -4.620 -4.690 -0.070 14.54
CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22
MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40
NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62
KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52
HSO4- 3.251e-10 3.121e-10 -9.488 -9.506 -0.018 40.28 HSO4- 3.278e-10 3.148e-10 -9.484 -9.502 -0.018 40.28
Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32
CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0)
Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96
Si 4.100e-04 Si 4.100e-04
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 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 H3SiO4- 3.971e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0) H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4 Anhydrite -4.03 -8.35 -4.31 CaSO4
Aragonite -1.92 -10.25 -8.34 CaCO3 Aragonite -1.92 -10.25 -8.34 CaCO3
Arcanite -11.65 -13.53 -1.88 K2SO4 Arcanite -11.64 -13.52 -1.88 K2SO4
Calcite -1.77 -10.25 -8.48 CaCO3 Calcite -1.77 -10.25 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2 Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.51 -1.47 CO2 CO2(g) -2.05 -3.51 -1.47 CO2
Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2 Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2
Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O Epsomite -7.18 -8.91 -1.74 MgSO4:7H2O
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.80 -8.35 -4.55 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2 H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.72 -8.15 1.57 NaCl Halite -9.72 -8.15 1.57 NaCl
Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O Hexahydrite -7.35 -8.91 -1.57 MgSO4:6H2O
Kieserite -7.76 -8.92 -1.16 MgSO4:H2O Kieserite -7.75 -8.91 -1.16 MgSO4:H2O
Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O Mirabilite -11.19 -11.90 -0.71 Na2SO4:10H2O
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.97 -42.86 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2 Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2 SiO2(a) -0.68 -3.39 -2.71 SiO2
Sylvite -9.86 -8.96 0.90 KCl Sylvite -9.86 -8.96 0.90 KCl
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
Thenardite -11.60 -11.90 -0.30 Na2SO4 Thenardite -12.55 -11.90 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -369,7 +373,7 @@ Solution fractions: Minimum Maximum
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) 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, -9.72) 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) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80)
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) 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 ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , )
CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05) CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05)
@ -431,7 +435,7 @@ Solution fractions: Minimum Maximum
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) 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, -9.72) 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) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80)
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , )
CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05) CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05)
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77) Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77)

18
ex17b.out
View File

@ -3100,7 +3100,7 @@ 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 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 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00
Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00 Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 Polyhalite -0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3212,7 +3212,7 @@ S(6) 4.989e-01
Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O
Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O
Pirssonite -4.75 -13.98 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.75 -13.98 -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 Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.69 0.21 0.90 KCl Sylvite -0.69 0.21 0.90 KCl
@ -3259,7 +3259,7 @@ 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 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 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 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------------------------------ -----------------------------Solution composition------------------------------
@ -3371,7 +3371,7 @@ S(6) 5.286e-01
Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O
Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O
Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O 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 Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.73 0.17 0.90 KCl Sylvite -0.73 0.17 0.90 KCl
@ -3413,7 +3413,7 @@ 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 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 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 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 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 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 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00
@ -3449,7 +3449,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60
Iterations = 11 Iterations = 12
Gamma iterations = 4 Gamma iterations = 4
Osmotic coefficient = 1.89560 Osmotic coefficient = 1.89560
Density of water = 0.99704 Density of water = 0.99704
@ -3507,7 +3507,7 @@ S(6) 5.653e-01
Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 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 Goergeyite 3.95 -25.42 -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) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O
@ -3572,7 +3572,7 @@ 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 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 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 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 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 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 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00
@ -3666,7 +3666,7 @@ S(6) 6.200e-01
Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O
Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 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 Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O

414
ex18.out
View File

@ -119,17 +119,17 @@ Initial solution 1. Recharge number 3
pH = 7.550 pH = 7.550
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 10°C) = 278 Specific Conductance (µS/cm, 10°C) = 279
Density (g/cm³) = 0.99999 Density (g/cm³) = 0.99999
Volume (L) = 1.00035 Volume (L) = 1.00035
Viscosity (mPa s) = 1.31401 Viscosity (mPa s) = 1.31413
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 6.588e-03 Ionic strength (mol/kgw) = 6.609e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.014e-03 Total alkalinity (eq/kg) = 4.014e-03
Total CO2 (mol/kg) = 4.300e-03 Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90 Temperature (°C) = 9.90
Electrical balance (eq) = 1.077e-04 Electrical balance (eq) = 1.076e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 8 Iterations = 8
Total H = 1.110164e+02 Total H = 1.110164e+02
@ -141,97 +141,99 @@ Initial solution 1. Recharge number 3
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H+ 3.039e-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 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03 C(4) 4.300e-03
HCO3- 3.951e-03 3.642e-03 -2.403 -2.439 -0.035 22.89 HCO3- 3.951e-03 3.641e-03 -2.403 -2.439 -0.035 22.89
CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66 CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66
MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 8.96 CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10 CO3-2 5.804e-06 4.189e-06 -5.236 -5.378 -0.142 -6.10
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
(CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31 (CO2)2 9.507e-10 9.521e-10 -9.022 -9.021 0.001 67.31
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31 Ca+2 1.181e-03 8.523e-04 -2.928 -3.069 -0.142 -18.31
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 8.96 CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0) CaOH+ 5.457e-09 5.018e-09 -8.263 -8.299 -0.036 (0)
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
Cl 2.000e-05 Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 Cl- 2.000e-05 1.837e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0) HCl 1.947e-13 1.959e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06 Fe(2) 1.000e-06
Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19 Fe+2 7.287e-07 5.283e-07 -6.137 -6.277 -0.140 -23.19
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0) FeOH+ 1.961e-09 1.806e-09 -8.708 -8.743 -0.036 (0)
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0) Fe(OH)2 1.365e-13 1.367e-13 -12.865 -12.864 0.001 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Fe(OH)3- 1.674e-16 1.542e-16 -15.776 -15.812 -0.036 (0) Fe(OH)3- 1.674e-16 1.541e-16 -15.776 -15.812 -0.036 (0)
H(0) 1.316e-18 H(0) 1.316e-18
H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63 H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05 K 2.000e-05
K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43 K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43
KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
Mg 1.010e-03 Mg 1.010e-03
Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10 Mg+2 9.643e-04 6.986e-04 -3.016 -3.156 -0.140 -21.10
MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0) MgOH+ 2.317e-08 2.140e-08 -7.635 -7.670 -0.035 (0)
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
Na 2.000e-05 Na 2.000e-05
Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42 Na+ 1.995e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 O2 0.000e+00 0.000e+00 -61.300 -61.299 0.001 28.94
S(6) 1.600e-04 S(6) 1.600e-04
SO4-2 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49 SO4-2 1.403e-04 1.009e-04 -3.853 -3.996 -0.143 11.58
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92 HSO4- 2.210e-10 2.032e-10 -9.656 -9.692 -0.036 38.92
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm) Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.96 -7.08 -4.12 CaSO4 Anhydrite -2.98 -7.07 -4.08 CaSO4
Aragonite -0.19 -8.45 -8.25 CaCO3 Aragonite -0.19 -8.45 -8.25 CaCO3
Arcanite -11.38 -13.49 -2.11 K2SO4 Arcanite -11.36 -13.47 -2.11 K2SO4
Calcite -0.05 -8.45 -8.40 CaCO3 Calcite -0.04 -8.45 -8.40 CaCO3
CH2O -33.72 -33.72 0.00 CH2O CH2O -33.72 -33.72 0.00 CH2O
CO2(g) -2.26 -3.52 -1.27 CO2 CO2(g) -2.26 -3.52 -1.27 CO2
Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2 Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2
Epsomite -5.34 -7.17 -1.83 MgSO4:7H2O Epsomite -5.32 -7.15 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.08 -4.60 CaSO4:2H2O Gypsum -2.55 -7.07 -4.51 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2 H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.03 -9.47 1.56 NaCl Halite -11.03 -9.47 1.56 NaCl
Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O Hexahydrite -5.56 -7.15 -1.59 MgSO4:6H2O
Kieserite -5.85 -7.17 -1.32 MgSO4:H2O Kieserite -5.84 -7.15 -1.32 MgSO4:H2O
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O Melanterite -7.86 -10.27 -2.41 FeSO4:7H2O
Mirabilite -11.51 -13.49 -1.97 Na2SO4:10H2O Mirabilite -11.70 -13.47 -1.76 Na2SO4:10H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.53 -61.30 -2.76 O2
Siderite -0.86 -11.65 -10.79 FeCO3 Siderite -0.86 -11.65 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.26 -13.49 -0.23 Na2SO4 Thenardite -14.31 -13.47 0.84 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -256,139 +258,141 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 63°C) = 10503 Specific Conductance (µS/cm, 63°C) = 9671
Density (g/cm³) = 0.98523 Density (g/cm³) = 0.98523
Volume (L) = 1.01939 Volume (L) = 1.01939
Viscosity (mPa s) = 0.45647 Viscosity (mPa s) = 0.45732
Activity of water = 0.999 Activity of water = 0.999
Ionic strength (mol/kgw) = 7.101e-02 Ionic strength (mol/kgw) = 6.608e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.294e-03 Total alkalinity (eq/kg) = 5.270e-03
Total CO2 (mol/kg) = 6.870e-03 Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00 Temperature (°C) = 63.00
Electrical balance (eq) = 3.207e-03 Electrical balance (eq) = 3.231e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.41
Iterations = 8 (16 overall) Iterations = 8 (16 overall)
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560452e+01 Total O = 5.560450e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
S(-2)/S(6) -3.6540 -0.2437 S(-2)/S(6) -3.6569 -0.2439
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63 OH- 5.916e-07 4.608e-07 -6.228 -6.337 -0.109 -3.65
H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00 H+ 2.948e-07 2.455e-07 -6.530 -6.610 -0.080 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03 C(4) 6.870e-03
HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86 HCO3- 4.600e-03 3.684e-03 -2.337 -2.434 -0.096 25.84
CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36 CO2 1.766e-03 1.784e-03 -2.753 -2.749 0.004 36.36
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 10.66 CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58 CO3-2 2.657e-06 1.093e-06 -5.576 -5.961 -0.386 -2.63
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
(CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72 (CO2)2 1.581e-07 1.605e-07 -6.801 -6.794 0.007 72.72
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58 Ca+2 6.137e-03 2.535e-03 -2.212 -2.596 -0.384 -17.60
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 10.66 CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0) CaOH+ 2.162e-09 1.711e-09 -8.665 -8.767 -0.101 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29 Cl- 1.785e-02 1.397e-02 -1.748 -1.855 -0.106 18.28
HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0) HCl 8.746e-10 9.331e-10 -9.058 -9.030 0.028 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95 Fe+2 5.880e-08 2.494e-08 -7.231 -7.603 -0.373 -19.97
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0) FeOH+ 4.998e-10 3.981e-10 -9.301 -9.400 -0.099 (0)
Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0) Fe(OH)2 2.546e-13 2.586e-13 -12.594 -12.587 0.007 (0)
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0) Fe(OH)3- 6.830e-17 5.441e-17 -16.166 -16.264 -0.099 (0)
H(0) 1.219e-09 H(0) 1.237e-09
H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58 H2 6.185e-10 6.280e-10 -9.209 -9.202 0.007 28.58
K 2.540e-03 K 2.540e-03
K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01 K+ 2.347e-03 1.833e-03 -2.629 -2.737 -0.108 10.00
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49 Mg+2 2.016e-03 8.597e-04 -2.695 -3.066 -0.370 -22.51
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0) MgOH+ 3.281e-07 2.664e-07 -6.484 -6.575 -0.091 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 Na+ 2.999e-02 2.387e-02 -1.523 -1.622 -0.099 0.08
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51 O2 0.000e+00 0.000e+00 -62.995 -62.989 0.007 32.51
S(-2) 2.600e-04 S(-2) 2.600e-04
HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38 HS- 1.475e-04 1.149e-04 -3.831 -3.940 -0.109 21.36
H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59 H2S 1.119e-04 1.136e-04 -3.951 -3.945 0.007 42.59
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0) S-2 1.412e-09 5.687e-10 -8.850 -9.245 -0.395 (0)
(H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88 (H2S)2 1.362e-09 1.383e-09 -8.866 -8.859 0.007 27.88
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91 SO4-2 1.056e-02 4.228e-03 -1.976 -2.374 -0.398 16.55
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70 Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 HSO4- 3.253e-07 2.575e-07 -6.488 -6.589 -0.101 41.68
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm) Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.11 -4.85 -4.75 CaSO4 Anhydrite -0.01 -4.97 -4.96 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3 Aragonite 0.11 -8.56 -8.67 CaCO3
Arcanite -6.28 -7.84 -1.55 K2SO4 Arcanite -6.30 -7.85 -1.55 K2SO4
Calcite 0.46 -8.47 -8.92 CaCO3 Calcite 0.37 -8.56 -8.92 CaCO3
CH2O -14.58 -14.58 0.00 CH2O CH2O -14.56 -14.56 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2 CO2(g) -0.94 -2.75 -1.80 CO2
Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2 Dolomite 0.47 -17.58 -18.06 CaMg(CO3)2
Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.02 -4.93 -3.92 FeS FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O Gypsum -0.16 -4.97 -4.82 CaSO4:2H2O
H2(g) -6.07 -9.21 -3.14 H2 H2(g) -6.06 -9.20 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.09 -3.50 1.60 NaCl Halite -5.07 -3.48 1.60 NaCl
Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O Hexahydrite -3.93 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.11 -5.43 -1.32 MgSO4:H2O Kieserite -4.12 -5.44 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.93 -4.65 FeS Mackinawite -0.28 -4.93 -4.65 FeS
Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O Melanterite -8.13 -9.98 -1.85 FeSO4:7H2O
Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O Mirabilite -7.91 -5.62 2.28 Na2SO4:10H2O
O2(g) -60.02 -63.09 -3.07 O2 O2(g) -59.92 -62.99 -3.07 O2
Pyrite 7.97 -9.57 -17.54 FeS2 Pyrite 7.97 -9.58 -17.54 FeS2
Siderite -2.47 -13.57 -11.10 FeCO3 Siderite -2.47 -13.56 -11.10 FeCO3
Sulfur -2.13 1.97 4.09 S Sulfur -2.13 1.96 4.09 S
Sylvite -4.60 -4.60 0.00 KCl Sylvite -4.59 -4.59 0.00 KCl
Thenardite -5.14 -5.63 -0.49 Na2SO4 Thenardite -5.70 -5.62 0.09 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -403,7 +407,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -427,17 +431,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.221e-03 = 3.067e-02 Na 3.189e-02 + -1.245e-03 = 3.064e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -450,8 +454,8 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 0 = 3 13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5 13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.70933 = 12.7907 34S Anhydrite 13.5 + -0.72891 = 12.7711
13C CH2O -25 + 3.88835 = -21.1116 13C CH2O -25 + 4.03258 = -20.9674
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
@ -459,24 +463,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 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) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54) Dolomite 1.119e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46) Calcite -2.404e-02 -2.597e-02 -2.114e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11) Anhydrite 2.294e-02 2.039e-02 2.379e-02 CaSO4 ( -2.11, -0.01)
CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , ) CH2O 4.240e-03 2.500e-03 5.823e-03 CH2O ( , )
Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , ) Goethite 9.913e-04 5.195e-04 1.422e-03 FeOOH ( , )
Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , ) Pyrite -9.919e-04 -1.421e-03 -5.212e-04 FeS2 ( , )
MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , ) MgX2 -7.657e-03 -8.582e-03 -6.972e-03 MgX2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) NaX 1.531e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers: Redox mole transfers:
Fe(3) 9.845e-04 Fe(3) 9.913e-04
H(0) -1.219e-09 H(0) -1.237e-09
S(-2) -2.230e-03 S(-2) -2.244e-03
Sum of residuals (epsilons in documentation): 2.315e+00 Sum of residuals (epsilons in documentation): 2.330e+00
Sum of delta/uncertainty limit: 4.435e+00 Sum of delta/uncertainty limit: 4.488e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.
@ -487,7 +491,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -511,17 +515,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.383e-04 = 6.532e-03 C(4) 6.870e-03 + -3.435e-04 = 6.526e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + -7.992e-05 = 1.120e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.221e-03 = 3.067e-02 Na 3.189e-02 + -1.085e-03 = 3.080e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -534,7 +538,7 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 2 = 5 13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5 13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.146689 = 13.3533 34S Anhydrite 13.5 + -0.158223 = 13.3418
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -543,24 +547,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 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) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54) Dolomite 5.464e-03 4.995e-03 5.840e-03 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46) Calcite -1.221e-02 -1.337e-02 -1.068e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11) Anhydrite 2.254e-02 2.039e-02 2.298e-02 CaSO4 ( -2.11, -0.01)
CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , ) CH2O 3.503e-03 2.500e-03 4.300e-03 CH2O ( , )
Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , ) Goethite 7.950e-04 5.195e-04 1.016e-03 FeOOH ( , )
Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , ) Pyrite -7.956e-04 -1.015e-03 -5.212e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) Ca.75Mg.25X2 -7.737e-03 -8.582e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) NaX 1.547e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers: Redox mole transfers:
Fe(3) 7.911e-04 Fe(3) 7.950e-04
H(0) -1.219e-09 H(0) -1.237e-09
S(-2) -1.843e-03 S(-2) -1.851e-03
Sum of residuals (epsilons in documentation): 3.311e+00 Sum of residuals (epsilons in documentation): 3.382e+00
Sum of delta/uncertainty limit: 7.361e+00 Sum of delta/uncertainty limit: 7.438e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.

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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 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 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000 1 react 1 -99 0 1 7.06823 10.7383 25.000 -0.2342 0.0000
1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 1 react 1 -99 0 2 7.05439 10.6675 26.000 -0.2223 0.0000
1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 1 react 1 -99 0 3 7.04064 10.5967 27.000 -0.2105 0.0000
1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000 1 react 1 -99 0 4 7.02696 10.527 28.000 -0.1989 0.0000
1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000 1 react 1 -99 0 5 7.01337 10.4576 29.000 -0.1874 0.0000
1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 1 react 1 -99 0 6 6.99987 10.3892 30.000 -0.1760 0.0000
1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000 1 react 1 -99 0 7 6.98646 10.3203 31.000 -0.1647 0.0000
1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 8 6.97316 10.2529 32.000 -0.1535 0.0000
1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 1 react 1 -99 0 9 6.95995 10.1853 33.000 -0.1425 0.0000
1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000 1 react 1 -99 0 10 6.94686 10.1183 34.000 -0.1316 0.0000
1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000 1 react 1 -99 0 11 6.93387 10.0524 35.000 -0.1208 0.0000
1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000 1 react 1 -99 0 12 6.921 10.0159 36.000 -0.1101 0.0000
1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000 1 react 1 -99 0 13 6.90824 9.91989 37.000 -0.0995 0.0000
1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000 1 react 1 -99 0 14 6.89559 -1.76516 38.000 -0.0891 0.0000
1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 1 react 1 -99 0 15 6.88307 10.2533 39.000 -0.0787 0.0000
1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000 1 react 1 -99 0 16 6.87066 9.72796 40.000 -0.0685 0.0000
1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000 1 react 1 -99 0 17 6.85837 9.66411 41.000 -0.0583 0.0000
1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 1 react 1 -99 0 18 6.8462 9.5998 42.000 -0.0483 0.0000
1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000 1 react 1 -99 0 19 6.83415 9.53902 43.000 -0.0384 0.0000
1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000 1 react 1 -99 0 20 6.82223 9.47504 44.000 -0.0285 0.0000
1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000 1 react 1 -99 0 21 6.81043 -1.69352 45.000 -0.0188 0.0000
1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000 1 react 1 -99 0 22 6.79875 9.35314 46.000 -0.0092 0.0000
1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000 1 react 1 -99 0 23 6.7871 9.28488 47.000 0.0000 -0.0004
1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000 1 react 1 -99 0 24 6.77466 9.22522 48.000 0.0000 -0.0098
1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000 1 react 1 -99 0 25 6.76235 9.16496 49.000 0.0000 -0.0191
1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000 1 react 1 -99 0 26 6.75014 9.13629 50.000 0.0000 -0.0284
1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000 1 react 1 -99 0 27 6.73805 9.07807 51.000 0.0000 -0.0375
1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000 1 react 1 -99 0 28 6.72608 8.98963 52.000 0.0000 -0.0465
1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000 1 react 1 -99 0 29 6.71423 8.93234 53.000 0.0000 -0.0555
1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000 1 react 1 -99 0 30 6.70249 8.87542 54.000 0.0000 -0.0644
1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060 1 react 1 -99 0 31 6.69086 8.81863 55.000 0.0000 -0.0732
1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157 1 react 1 -99 0 32 6.67935 8.79272 56.000 0.0000 -0.0818
1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254 1 react 1 -99 0 33 6.66796 8.66422 57.000 0.0000 -0.0905
1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350 1 react 1 -99 0 34 6.65668 8.65249 58.000 0.0000 -0.0990
1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446 1 react 1 -99 0 35 6.64552 8.59687 59.000 0.0000 -0.1074
1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542 1 react 1 -99 0 36 6.63447 8.5428 60.000 0.0000 -0.1158
1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638 1 react 1 -99 0 37 6.62354 8.48807 61.000 0.0000 -0.1240
1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733 1 react 1 -99 0 38 6.61272 8.43404 62.000 0.0000 -0.1322
1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828 1 react 1 -99 0 39 6.60201 8.38036 63.000 0.0000 -0.1403
1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 1 react 1 -99 0 40 6.59141 8.32752 64.000 0.0000 -0.1484
1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016 1 react 1 -99 0 41 6.58092 8.27447 65.000 0.0000 -0.1563
1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 1 react 1 -99 0 42 6.57055 8.22176 66.000 0.0000 -0.1642
1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 1 react 1 -99 0 43 6.56029 8.16975 67.000 0.0000 -0.1720
1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297 1 react 1 -99 0 44 6.55013 8.11813 68.000 0.0000 -0.1797
1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390 1 react 1 -99 0 45 6.54008 8.06687 69.000 0.0000 -0.1873
1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 1 react 1 -99 0 46 6.53015 8.01573 70.000 0.0000 -0.1949
1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575 1 react 1 -99 0 47 6.52032 7.96505 71.000 0.0000 -0.2024
1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667 1 react 1 -99 0 48 6.51059 7.91503 72.000 0.0000 -0.2098
1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758 1 react 1 -99 0 49 6.50097 7.86507 73.000 0.0000 -0.2172
1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850 1 react 1 -99 0 50 6.49146 7.81557 74.000 0.0000 -0.2245
1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941 1 react 1 -99 0 51 6.48205 7.76517 75.000 0.0000 -0.2317

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@ -217,7 +217,7 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 -6.6613e-13 permil R(D) 1.55760e-04 -8.8818e-13 permil
R(18O) 2.00520e-03 -3.9446e-07 permil R(18O) 2.00520e-03 -3.9446e-07 permil
R(13C) 1.11802e-02 -0.00026756 permil R(13C) 1.11802e-02 -0.00026756 permil
R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil
@ -226,7 +226,7 @@ Calcite 2.54e-07
R(18O) OH- 1.93086e-03 -37.072 permil R(18O) OH- 1.93086e-03 -37.072 permil
R(D) H3O+ 1.62250e-04 41.665 permil R(D) H3O+ 1.62250e-04 41.665 permil
R(18O) H3O+ 2.05157e-03 23.123 permil R(18O) H3O+ 2.05157e-03 23.123 permil
R(D) H2(aq) 1.55760e-04 1.138e-05 permil R(D) H2(aq) 1.55760e-04 1.1381e-05 permil
R(13C) CO2(aq) 1.10852e-02 -8.4965 permil R(13C) CO2(aq) 1.10852e-02 -8.4965 permil
R(18O) CO2(aq) 2.08959e-03 42.084 permil R(18O) CO2(aq) 2.08959e-03 42.084 permil
R(D) HCO3- 1.55760e-04 1.1383e-05 permil R(D) HCO3- 1.55760e-04 1.1383e-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 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0 Alpha D H2(aq)/H2O(l) 1 1.9984e-12 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.2549e-09 0 Alpha D HCO3-/H2O(l) 1 2.2553e-09 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0 Alpha 18O CO3-2/H2O(l) 1 -1.568e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0 Alpha D CH4(aq)/H2O(l) 1 -3.7468e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
@ -275,7 +275,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 8.199 Charge balance pH = 8.199 Charge balance
pe = -2.402 Adjusted to redox equilibrium pe = -2.406 Adjusted to redox equilibrium
Activity of water = 0.998 Activity of water = 0.998
Ionic strength (mol/kgw) = 2.301e-03 Ionic strength (mol/kgw) = 2.301e-03
Mass of water (kg) = 9.968e-01 Mass of water (kg) = 9.968e-01
@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13 Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 94 Iterations = 85
Total H = 1.109971e+02 Total H = 1.109971e+02
Total O = 5.540110e+01 Total O = 5.540110e+01
@ -296,9 +296,9 @@ 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) 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 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 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
C(-4) 2.760e-27 C(-4) 2.966e-27
CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0) CH4 2.964e-27 2.965e-27 -26.528 -26.528 0.000 (0)
CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0) CH3D 1.847e-30 1.848e-30 -29.734 -29.733 0.000 (0)
C(4) 1.984e-03 C(4) 1.984e-03
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) 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) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
@ -336,17 +336,17 @@ Ca 3.098e-04
CaHCO[18O]O+ 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) 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) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
D(0) 5.647e-19 D(0) 5.749e-19
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) HD 5.748e-19 5.752e-19 -18.240 -18.240 0.000 (0)
D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0) D2 4.477e-23 4.479e-23 -22.349 -22.349 0.000 (0)
D(1) 1.734e-02 D(1) 1.734e-02
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) 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) 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) 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) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
H(0) 3.626e-15 H(0) 3.692e-15
H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0) H2 1.845e-15 1.846e-15 -14.734 -14.734 0.000 (0)
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) HD 5.748e-19 5.752e-19 -18.240 -18.240 0.000 (0)
Na 1.385e-03 Na 1.385e-03
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) 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) 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) 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) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0) O2 0.000e+00 0.000e+00 -62.915 -62.915 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.312 -65.311 0.000 (0)
[13C](-4) 3.059e-29 [13C](-4) 3.287e-29
[13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0) [13C]H4 3.285e-29 3.287e-29 -28.483 -28.483 0.000 (0)
[13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0) [13C]H3D 2.047e-32 2.048e-32 -31.689 -31.689 0.000 (0)
[13C](4) 2.218e-05 [13C](4) 2.218e-05
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) 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) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
@ -395,22 +395,22 @@ O(0) 0.000e+00
HC[18O]O2- 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) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+00 [18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.312 -65.311 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) [18O]2 0.000e+00 0.000e+00 -68.310 -68.310 0.000 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -40.88 -43.74 -2.86 [13C]D4 [13C]D4(g) -40.85 -43.71 -2.86 [13C]D4
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H2D2(g) -32.46 -36.10 -3.64 [13C]H2D2
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H3D(g) -28.83 -32.29 -3.46 [13C]H3D
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 [13C]H4(g) -25.62 -28.48 -2.86 [13C]H4
[13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3 [13C]HD3(g) -36.44 -39.91 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.00 -68.29 -2.29 [18O]2 [18O]2(g) -66.02 -68.31 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[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][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] Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
@ -420,24 +420,24 @@ O(0) 0.000e+00
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.93 -41.79 -2.86 CD4 CD4(g) -38.90 -41.76 -2.86 CD4
CH2D2(g) -30.54 -34.17 -3.64 CH2D2 CH2D2(g) -30.50 -34.14 -3.64 CH2D2
CH3D(g) -26.90 -30.37 -3.46 CH3D CH3D(g) -26.87 -30.34 -3.46 CH3D
CH4(g) -23.70 -26.56 -2.86 CH4 CH4(g) -23.67 -26.53 -2.86 CH4
CHD3(g) -34.52 -37.98 -3.46 CHD3 CHD3(g) -34.49 -37.95 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2 CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O] CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -19.21 -22.36 -3.15 D2 D2(g) -19.20 -22.35 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O] D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -11.59 -14.74 -3.15 H2 H2(g) -11.58 -14.73 -3.15 H2
H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
HD(g) -15.10 -18.55 -3.45 HD HD(g) -15.09 -18.54 -3.45 HD
HD[18O](g) -7.75 -6.51 1.25 HD[18O] HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.90 -2.89 O2 O2(g) -60.02 -62.91 -2.89 O2
O[18O](g) -62.70 -65.60 -2.89 O[18O] O[18O](g) -62.72 -65.61 -2.89 O[18O]
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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@ -141,7 +141,7 @@ H(0) 1.416e-25
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48 Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -150,7 +150,7 @@ O(0) 0.000e+00
H2(g) -22.05 -25.15 -3.10 H2 H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.60 -6.03 1.57 NaCl Halite -7.60 -6.03 1.57 NaCl
O2(g) -39.19 -42.08 -2.89 O2 O2(g) -39.17 -42.06 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -436,15 +436,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600 pH = 7.600
pe = 13.120 Equilibrium with O2(g) pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 29069 Specific Conductance (µS/cm, 23°C) = 29103
Density (g/cm³) = 1.01168 Density (g/cm³) = 1.01168
Volume (L) = 0.20146 Volume (L) = 0.20146
Viscosity (mPa s) = 0.96932 Viscosity (mPa s) = 0.96837
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.633e-01 Ionic strength (mol/kgw) = 3.657e-01
Mass of water (kg) = 2.000e-01 Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.811e-04 Total carbon (mol/kg) = 4.812e-04
Total CO2 (mol/kg) = 4.811e-04 Total CO2 (mol/kg) = 4.812e-04
Temperature (°C) = 23.00 Temperature (°C) = 23.00
Electrical balance (eq) = -1.312e-04 Electrical balance (eq) = -1.312e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
@ -457,93 +457,95 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00
H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06
C(4) 4.811e-04 C(4) 4.812e-04
HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30 HCO3- 3.915e-04 2.782e-04 -3.407 -3.556 -0.148 25.30
NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 NaHCO3 3.313e-05 3.921e-05 -4.480 -4.407 0.073 31.75
MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 MgHCO3+ 2.221e-05 1.497e-05 -4.654 -4.825 -0.171 5.70
CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33 CO2 1.541e-05 1.629e-05 -4.812 -4.788 0.024 34.33
CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 9.83 CaHCO3+ 9.143e-06 6.619e-06 -5.039 -5.179 -0.140 9.83
CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 CaCO3 4.998e-06 5.437e-06 -5.301 -5.265 0.037 -14.61
MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 MgCO3 1.966e-06 2.138e-06 -5.706 -5.670 0.037 -17.09
CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75 CO3-2 1.954e-06 4.983e-07 -5.709 -6.303 -0.593 -1.74
SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) SrHCO3+ 7.215e-07 5.127e-07 -6.142 -6.290 -0.148 (0)
KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 KHCO3 1.255e-07 1.265e-07 -6.901 -6.898 0.003 41.01
SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 SrCO3 3.557e-08 3.869e-08 -7.449 -7.412 0.037 -14.14
(CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67 (CO2)2 4.186e-12 4.554e-12 -11.378 -11.342 0.037 68.67
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03 Ca+2 2.433e-02 6.751e-03 -1.614 -2.171 -0.557 -17.02
CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 CaSO4 1.454e-03 1.509e-03 -2.837 -2.821 0.016 7.01
CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 9.83 CaHCO3+ 9.143e-06 6.619e-06 -5.039 -5.179 -0.140 9.83
CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 CaCO3 4.998e-06 5.437e-06 -5.301 -5.265 0.037 -14.61
CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0) CaOH+ 6.036e-08 4.416e-08 -7.219 -7.355 -0.136 (0)
CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) CaHSO4+ 4.444e-10 3.251e-10 -9.352 -9.488 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53 Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53
HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0) HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.156 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61 H2 0.000e+00 0.000e+00 -44.618 -44.581 0.037 28.61
Hto 1.140e-09 Hto 1.140e-09
Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0)
K 1.610e-03 K 1.610e-03
K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40 K+ 1.577e-03 1.052e-03 -2.802 -2.978 -0.176 9.40
KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 KSO4- 3.262e-05 2.720e-05 -4.486 -4.565 -0.079 31.55
KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 KHCO3 1.255e-07 1.265e-07 -6.901 -6.898 0.003 41.01
Mg 1.690e-02 Mg 1.690e-02
Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64 Mg+2 1.517e-02 4.637e-03 -1.819 -2.334 -0.515 -20.64
MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 MgSO4 1.669e-03 1.975e-03 -2.778 -2.704 0.073 -0.58
Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 Mg(SO4)2-2 3.635e-05 1.156e-05 -4.440 -4.937 -0.497 46.00
MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 MgHCO3+ 2.221e-05 1.497e-05 -4.654 -4.825 -0.171 5.70
MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 MgCO3 1.966e-06 2.138e-06 -5.706 -5.670 0.037 -17.09
MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0) MgOH+ 7.536e-07 5.532e-07 -6.123 -6.257 -0.134 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 Na+ 2.365e-01 1.714e-01 -0.626 -0.766 -0.140 -0.85
NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 NaSO4- 3.498e-03 2.521e-03 -2.456 -2.598 -0.142 20.13
NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 NaHCO3 3.313e-05 3.921e-05 -4.480 -4.407 0.073 31.75
O(0) 2.438e-04 Na2SO4 1.599e-07 1.722e-07 -6.796 -6.764 0.032 48.97
O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 O(0) 2.437e-04
O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24
S(6) 1.410e-02 S(6) 1.410e-02
SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29 SO4-2 7.335e-03 1.713e-03 -2.135 -2.766 -0.632 15.84
NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 NaSO4- 3.498e-03 2.521e-03 -2.456 -2.598 -0.142 20.13
CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 MgSO4 1.669e-03 1.975e-03 -2.778 -2.704 0.073 -0.58
MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 CaSO4 1.454e-03 1.509e-03 -2.837 -2.821 0.016 7.01
SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 SrSO4 3.868e-05 4.208e-05 -4.413 -4.376 0.037 24.16
KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 Mg(SO4)2-2 3.635e-05 1.156e-05 -4.440 -4.937 -0.497 46.00
Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 KSO4- 3.262e-05 2.720e-05 -4.486 -4.565 -0.079 31.55
HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64 Na2SO4 1.599e-07 1.722e-07 -6.796 -6.764 0.032 48.97
CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) HSO4- 5.475e-09 4.005e-09 -8.262 -8.397 -0.136 40.64
CaHSO4+ 4.444e-10 3.251e-10 -9.352 -9.488 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.75 Sr+2 4.656e-04 1.290e-04 -3.332 -3.889 -0.557 -16.75
SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 SrSO4 3.868e-05 4.208e-05 -4.413 -4.376 0.037 24.16
SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) SrHCO3+ 7.215e-07 5.127e-07 -6.142 -6.290 -0.148 (0)
SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 SrCO3 3.557e-08 3.869e-08 -7.449 -7.412 0.037 -14.14
SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0) SrOH+ 3.720e-10 2.608e-10 -9.429 -9.584 -0.154 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(296 K, 1 atm) Phase SI** log IAP log K(296 K, 1 atm)
Anhydrite -0.78 -5.03 -4.26 CaSO4 Anhydrite -0.65 -4.94 -4.28 CaSO4
Aragonite -0.15 -8.47 -8.32 CaCO3 Aragonite -0.15 -8.47 -8.32 CaCO3
Arcanite -6.91 -8.81 -1.91 K2SO4 Arcanite -6.82 -8.72 -1.91 K2SO4
Calcite -0.01 -8.47 -8.47 CaCO3 Calcite -0.01 -8.47 -8.47 CaCO3
Celestite -0.10 -6.74 -6.65 SrSO4 Celestite -0.01 -6.66 -6.65 SrSO4
CO2(g) -3.34 -4.79 -1.44 CO2 CO2(g) -3.34 -4.79 -1.44 CO2
Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2 Dolomite -0.06 -17.11 -17.05 CaMg(CO3)2
Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O Epsomite -3.38 -5.13 -1.75 MgSO4:7H2O
Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O Gypsum -0.40 -4.95 -4.54 CaSO4:2H2O
H2(g) -41.48 -44.58 -3.10 H2 H2(g) -41.48 -44.58 -3.10 H2
H2O(g) -1.56 -0.00 1.55 H2O H2O(g) -1.56 -0.00 1.55 H2O
Halite -3.03 -1.46 1.57 NaCl Halite -3.03 -1.46 1.57 NaCl
Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -4.02 -5.19 -1.17 MgSO4:H2O Kieserite -3.93 -5.10 -1.17 MgSO4:H2O
Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O Mirabilite -3.49 -4.34 -0.85 Na2SO4:10H2O
O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000
Strontianite -0.92 -10.18 -9.27 SrCO3 Strontianite -0.92 -10.19 -9.27 SrCO3
Sylvite -4.56 -3.67 0.89 KCl Sylvite -4.56 -3.67 0.89 KCl
Thenardite -4.11 -4.40 -0.29 Na2SO4 Thenardite -4.98 -4.30 0.68 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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@ -78,7 +78,7 @@ Initial solution 1. Pure water
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -86,7 +86,7 @@ O(0) 0.000e+00
H2(g) -22.05 -25.15 -3.10 H2 H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2 O2(g) -39.17 -42.06 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -160,7 +160,7 @@ Ca 1.623e-03
H(0) 5.084e-15 H(0) 5.084e-15
H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 O2 0.000e+00 0.000e+00 -63.174 -63.174 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -172,7 +172,7 @@ O(0) 0.000e+00
CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2 H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -2.89 O2 O2(g) -60.28 -63.17 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -230,112 +230,114 @@ Initial solution 2. Seawater
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52856 Specific Conductance (µS/cm, 25°C) = 52942
Density (g/cm³) = 1.02328 Density (g/cm³) = 1.02326
Volume (L) = 1.01278 Volume (L) = 1.01279
Viscosity (mPa s) = 0.96030 Viscosity (mPa s) = 0.95735
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01 Ionic strength (mol/kgw) = 6.736e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.238e-03 Total carbon (mol/kg) = 2.241e-03
Total CO2 (mol/kg) = 2.238e-03 Total CO2 (mol/kg) = 2.241e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.967e-04 Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 8 Iterations = 8
Total H = 1.110148e+02 Total H = 1.110148e+02
Total O = 5.563026e+01 Total O = 5.563027e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.238e-03 C(4) 2.241e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.982 -0.170 25.99 HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.889e-05 8.104e-06 -4.410 -5.091 -0.681 -0.52 CO3-2 3.913e-05 8.142e-06 -4.407 -5.089 -0.682 -0.51
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96 CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 CO2 1.305e-05 1.445e-05 -4.884 -4.840 0.044 34.43
KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
(CO2)2 3.254e-12 3.798e-12 -11.488 -11.420 0.067 68.87 (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96 CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
H(0) 5.521e-37 H(0) 5.517e-37
H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61 H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
O(0) 6.622e-20 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 O(0) 6.888e-20
O2 3.444e-20 4.022e-20 -19.463 -19.396 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4 Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.69 -8.34 CaCO3 Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4 Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3 Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2 CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2 H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
O2(g) -16.52 -19.41 -2.89 O2 O2(g) -16.50 -19.40 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.36 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4 Thenardite -4.23 -3.58 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -388,21 +390,21 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.327 Charge balance pH = 7.325 Charge balance
pe = 10.559 Adjusted to redox equilibrium pe = 10.568 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18310 Specific Conductance (µS/cm, 25°C) = 18307
Density (g/cm³) = 1.00527 Density (g/cm³) = 1.00525
Volume (L) = 1.00578 Volume (L) = 1.00579
Viscosity (mPa s) = 0.91375 Viscosity (mPa s) = 0.91318
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.068e-01 Ionic strength (mol/kgw) = 2.079e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.994e-03 Total alkalinity (eq/kg) = 2.994e-03
Total CO2 (mol/kg) = 3.175e-03 Total CO2 (mol/kg) = 3.175e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 16 Iterations = 14
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554957e+01 Total O = 5.554957e+01
@ -411,101 +413,103 @@ Mixture 1.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.031e-07 2.134e-07 -6.518 -6.671 -0.152 -3.48 OH- 3.025e-07 2.129e-07 -6.519 -6.672 -0.153 -3.48
H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00 H+ 5.938e-08 4.727e-08 -7.226 -7.325 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.396 -122.375 0.021 35.46 CH4 0.000e+00 0.000e+00 -122.455 -122.434 0.021 35.46
C(4) 3.175e-03 C(4) 3.175e-03
HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15 HCO3- 2.616e-03 1.946e-03 -2.582 -2.711 -0.129 25.15
CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43 CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43
NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73
MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72
CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 9.88 CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88
MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09
CO3-2 6.313e-06 1.935e-06 -5.200 -5.713 -0.514 -2.19 CO3-2 6.309e-06 1.931e-06 -5.200 -5.714 -0.514 -2.18
CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60
KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03
(CO2)2 7.531e-10 7.898e-10 -9.123 -9.102 0.021 68.87 (CO2)2 7.573e-10 7.945e-10 -9.121 -9.100 0.021 68.87
Ca 4.334e-03 Ca 4.334e-03
Ca+2 4.054e-03 1.291e-03 -2.392 -2.889 -0.497 -17.20 Ca+2 4.066e-03 1.293e-03 -2.391 -2.888 -0.498 -17.20
CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22
CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 9.88 CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88
CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60
CaOH+ 6.063e-09 4.517e-09 -8.217 -8.345 -0.128 (0) CaOH+ 6.059e-09 4.513e-09 -8.218 -8.346 -0.128 (0)
CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0) HCl 1.607e-09 1.970e-09 -8.794 -8.706 0.088 (0)
H(0) 2.283e-39 H(0) 2.205e-39
H2 1.142e-39 1.197e-39 -38.942 -38.922 0.021 28.61 H2 1.103e-39 1.157e-39 -38.958 -38.937 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 K+ 3.113e-03 2.207e-03 -2.507 -2.656 -0.149 9.35
KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76
KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91 Mg+2 1.464e-02 4.980e-03 -1.834 -2.303 -0.468 -20.91
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40
MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72
Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19
MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09
MgOH+ 5.085e-07 3.878e-07 -6.294 -6.411 -0.118 (0) MgOH+ 4.988e-07 3.802e-07 -6.302 -6.420 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92 Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24
NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73
O(0) 5.481e-15 Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96
O2 2.740e-15 2.874e-15 -14.562 -14.541 0.021 30.40 O(0) 6.112e-15
O2 3.056e-15 3.206e-15 -14.515 -14.494 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.520 -119.672 -0.152 21.00 HS- 0.000e+00 0.000e+00 -119.507 -119.660 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.078 -120.057 0.021 36.27 H2S 0.000e+00 0.000e+00 -120.064 -120.044 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.733 -125.264 -0.531 (0) S-2 0.000e+00 0.000e+00 -124.720 -125.252 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -241.413 -241.393 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -241.386 -241.365 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42 SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40
CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22
KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76
Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19
HSO4- 7.416e-09 5.526e-09 -8.130 -8.258 -0.128 40.66 Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96
CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) HSO4- 8.768e-09 6.531e-09 -8.057 -8.185 -0.128 40.66
CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.010e-07 7.231e-08 -6.996 -7.141 -0.145 28.37 H3SiO4- 1.008e-07 7.214e-08 -6.996 -7.142 -0.145 28.37
H2SiO4-2 3.404e-13 1.043e-13 -12.468 -12.982 -0.514 (0) H2SiO4-2 3.393e-13 1.038e-13 -12.469 -12.984 -0.514 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.53 -5.81 -4.28 CaSO4 Anhydrite -1.42 -5.74 -4.31 CaSO4
Aragonite -0.27 -8.60 -8.34 CaCO3 Aragonite -0.27 -8.60 -8.34 CaCO3
Arcanite -6.35 -8.23 -1.88 K2SO4 Arcanite -6.28 -8.16 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3 Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -119.57 -122.37 -2.80 CH4 CH4(g) -119.63 -122.43 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.40 27.80 32.20 Mg3Si2O5(OH)4 Chrysotile -4.43 27.77 32.20 Mg3Si2O5(OH)4
CO2(g) -2.21 -3.68 -1.47 CO2 CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 Dolomite 0.46 -16.62 -17.08 CaMg(CO3)2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O
H2(g) -35.82 -38.92 -3.10 H2 H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.06 -127.00 -7.94 H2S H2S(g) -119.05 -126.99 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O Kieserite -3.99 -5.15 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O
O2(g) -11.65 -14.54 -2.89 O2 O2(g) -11.60 -14.49 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.97 10.79 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.87 10.79 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.17 -84.29 4.88 S Sulfur -89.14 -84.26 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 Talc -2.89 18.51 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4 Thenardite -5.44 -4.79 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -544,142 +548,144 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.541e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.521e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03 Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.684e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.016e-03 3.016e-03 C 3.020e-03 3.020e-03
Ca 1.196e-02 1.196e-02 Ca 1.186e-02 1.186e-02
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 8.734e-03 8.734e-03 Mg 8.836e-03 8.836e-03
Na 1.456e-01 1.456e-01 Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03 S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05 Si 2.215e-05 2.215e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.047 Charge balance pH = 7.050 Charge balance
pe = 10.928 Adjusted to redox equilibrium pe = 10.837 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18478 Specific Conductance (µS/cm, 25°C) = 18488
Density (g/cm³) = 1.00533 Density (g/cm³) = 1.00533
Volume (L) = 1.00582 Volume (L) = 1.00583
Viscosity (mPa s) = 0.91253 Viscosity (mPa s) = 0.91208
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.071e-01 Ionic strength (mol/kgw) = 2.086e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.677e-03 Total alkalinity (eq/kg) = 2.682e-03
Total CO2 (mol/kg) = 3.016e-03 Total CO2 (mol/kg) = 3.020e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5 Iterations = 5
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554910e+01 Total O = 5.554911e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.593e-07 1.121e-07 -6.798 -6.950 -0.152 -3.48 OH- 1.605e-07 1.129e-07 -6.795 -6.947 -0.153 -3.48
H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00 H+ 1.120e-07 8.914e-08 -6.951 -7.050 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.866 -122.845 0.021 35.46 CH4 0.000e+00 0.000e+00 -122.163 -122.142 0.021 35.46
C(4) 3.016e-03 C(4) 3.020e-03
HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15 HCO3- 2.398e-03 1.783e-03 -2.620 -2.749 -0.129 25.15
CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43 CO2 3.483e-04 3.595e-04 -3.458 -3.444 0.014 34.43
NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73
MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72
CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 9.88 CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CO3-2 3.038e-06 9.308e-07 -5.517 -6.031 -0.514 -2.19 CO3-2 3.069e-06 9.382e-07 -5.513 -6.028 -0.515 -2.18
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03
(CO2)2 2.285e-09 2.397e-09 -8.641 -8.620 0.021 68.87 (CO2)2 2.261e-09 2.372e-09 -8.646 -8.625 0.021 68.87
Ca 1.196e-02 Ca 1.186e-02
Ca+2 1.118e-02 3.558e-03 -1.952 -2.449 -0.497 -17.20 Ca+2 1.111e-02 3.530e-03 -1.954 -2.452 -0.498 -17.20
CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22
CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 9.88 CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 8.781e-09 6.542e-09 -8.056 -8.184 -0.128 (0) CaOH+ 8.772e-09 6.533e-09 -8.057 -8.185 -0.128 (0)
CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0) HCl 3.026e-09 3.713e-09 -8.519 -8.430 0.089 (0)
H(0) 1.516e-39 H(0) 2.275e-39
H2 7.579e-40 7.949e-40 -39.120 -39.100 0.021 28.61 H2 1.137e-39 1.193e-39 -38.944 -38.923 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35 K+ 3.111e-03 2.204e-03 -2.507 -2.657 -0.150 9.35
KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78
KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03
Mg 8.734e-03 Mg 8.836e-03
Mg+2 7.855e-03 2.674e-03 -2.105 -2.573 -0.468 -20.91 Mg+2 7.806e-03 2.652e-03 -2.108 -2.576 -0.469 -20.91
MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40
MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72
Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.410e-07 1.076e-07 -6.851 -6.968 -0.118 (0) MgOH+ 1.409e-07 1.074e-07 -6.851 -6.969 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 Na+ 1.436e-01 1.071e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24
NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73
O(0) 1.243e-14 Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96
O2 6.216e-15 6.519e-15 -14.207 -14.186 0.021 30.40 O(0) 5.741e-15
O2 2.870e-15 3.012e-15 -14.542 -14.521 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.940 -120.092 -0.152 21.00 HS- 0.000e+00 0.000e+00 -119.159 -119.311 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.218 -120.198 0.021 36.27 H2S 0.000e+00 0.000e+00 -119.440 -119.420 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.432 -125.963 -0.531 (0) S-2 0.000e+00 0.000e+00 -124.647 -125.179 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -241.694 -241.674 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -240.138 -240.117 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43 SO4-2 5.153e-03 1.484e-03 -2.288 -2.829 -0.541 15.57
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24
MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40
CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22
KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78
Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20
HSO4- 1.451e-08 1.081e-08 -7.838 -7.966 -0.128 40.66 Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96
CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) HSO4- 1.726e-08 1.286e-08 -7.763 -7.891 -0.128 40.66
CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08 H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.321e-08 3.808e-08 -7.274 -7.419 -0.145 28.37 H3SiO4- 5.362e-08 3.834e-08 -7.271 -7.416 -0.146 28.37
H2SiO4-2 9.424e-14 2.887e-14 -13.026 -13.540 -0.514 (0) H2SiO4-2 9.573e-14 2.926e-14 -13.019 -13.534 -0.515 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.08 -5.36 -4.28 CaSO4 Anhydrite -0.97 -5.28 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.34 -8.22 -1.88 K2SO4 Arcanite -6.26 -8.14 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -120.04 -122.85 -2.80 CH4 CH4(g) -119.34 -122.14 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4 Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.97 -3.44 -1.47 CO2 CO2(g) -1.98 -3.44 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O Epsomite -3.68 -5.42 -1.74 MgSO4:7H2O
Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O Gypsum -0.74 -5.29 -4.55 CaSO4:2H2O
H2(g) -36.00 -39.10 -3.10 H2 H2(g) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.20 -127.14 -7.94 H2S H2S(g) -118.43 -126.36 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O Hexahydrite -3.85 -5.42 -1.57 MgSO4:6H2O
Kieserite -4.32 -5.48 -1.16 MgSO4:H2O Kieserite -4.25 -5.41 -1.16 MgSO4:H2O
Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O Mirabilite -4.09 -4.79 -0.71 Na2SO4:10H2O
O2(g) -11.29 -14.19 -2.89 O2 O2(g) -11.63 -14.52 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.13 -84.25 4.88 S Sulfur -88.53 -83.65 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -5.36 16.03 21.40 Mg3Si4O10(OH)2 Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
Thenardite -4.55 -4.85 -0.30 Na2SO4 Thenardite -5.42 -4.77 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -717,13 +723,13 @@ Using pure phase assemblage 2.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.599e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.221e-03 3.220e-03 C 3.221e-03 3.221e-03
Ca 4.380e-03 4.380e-03 Ca 4.380e-03 4.380e-03
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
@ -734,20 +740,20 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.433 Charge balance pH = 7.432 Charge balance
pe = 10.542 Adjusted to redox equilibrium pe = 10.454 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18314 Specific Conductance (µS/cm, 25°C) = 18311
Density (g/cm³) = 1.00527 Density (g/cm³) = 1.00526
Volume (L) = 1.00578 Volume (L) = 1.00579
Viscosity (mPa s) = 0.91382 Viscosity (mPa s) = 0.91325
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.069e-01 Ionic strength (mol/kgw) = 2.080e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.085e-03 Total alkalinity (eq/kg) = 3.086e-03
Total CO2 (mol/kg) = 3.221e-03 Total CO2 (mol/kg) = 3.221e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 3 Iterations = 3
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554971e+01 Total O = 5.554971e+01
@ -757,101 +763,103 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.874e-07 2.728e-07 -6.412 -6.564 -0.152 -3.48 OH- 3.868e-07 2.722e-07 -6.413 -6.565 -0.153 -3.48
H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00 H+ 4.644e-08 3.697e-08 -7.333 -7.432 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.204 -123.183 0.021 35.46 CH4 0.000e+00 0.000e+00 -122.495 -122.474 0.021 35.46
C(4) 3.221e-03 C(4) 3.221e-03
HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15 HCO3- 2.687e-03 1.998e-03 -2.571 -2.699 -0.129 25.15
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73
MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72
CO2 1.615e-04 1.666e-04 -3.792 -3.778 0.014 34.43 CO2 1.619e-04 1.671e-04 -3.791 -3.777 0.014 34.43
CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 9.88 CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88
MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09
CO3-2 8.287e-06 2.540e-06 -5.082 -5.595 -0.514 -2.19 CO3-2 8.287e-06 2.535e-06 -5.082 -5.596 -0.514 -2.18
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03
(CO2)2 4.860e-10 5.097e-10 -9.313 -9.293 0.021 68.87 (CO2)2 4.884e-10 5.124e-10 -9.311 -9.290 0.021 68.87
Ca 4.380e-03 Ca 4.380e-03
Ca+2 4.095e-03 1.304e-03 -2.388 -2.885 -0.497 -17.20 Ca+2 4.108e-03 1.306e-03 -2.386 -2.884 -0.498 -17.20
CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22
CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 9.88 CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.828e-09 5.832e-09 -8.106 -8.234 -0.128 (0) CaOH+ 7.826e-09 5.830e-09 -8.106 -8.234 -0.128 (0)
CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47
HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0) HCl 1.256e-09 1.540e-09 -8.901 -8.812 0.089 (0)
H(0) 1.514e-39 H(0) 2.275e-39
H2 7.572e-40 7.942e-40 -39.121 -39.100 0.021 28.61 H2 1.138e-39 1.194e-39 -38.944 -38.923 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 K+ 3.113e-03 2.206e-03 -2.507 -2.656 -0.149 9.35
KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76
KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91 Mg+2 1.464e-02 4.977e-03 -1.834 -2.303 -0.469 -20.91
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40
MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72
Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19
MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09
MgOH+ 6.496e-07 4.954e-07 -6.187 -6.305 -0.118 (0) MgOH+ 6.375e-07 4.860e-07 -6.196 -6.313 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73
O(0) 1.246e-14 Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96
O2 6.228e-15 6.532e-15 -14.206 -14.185 0.021 30.40 O(0) 5.739e-15
O2 2.869e-15 3.010e-15 -14.542 -14.521 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -120.340 -120.492 -0.152 21.00 HS- 0.000e+00 0.000e+00 -119.559 -119.712 -0.153 21.00
H2S 0.000e+00 0.000e+00 -121.004 -120.984 0.021 36.27 H2S 0.000e+00 0.000e+00 -120.223 -120.203 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.446 -125.977 -0.531 (0) S-2 0.000e+00 0.000e+00 -124.666 -125.198 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -243.266 -243.245 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -241.704 -241.683 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43 SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57
NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40
CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22
KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76
Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19
HSO4- 5.801e-09 4.322e-09 -8.237 -8.364 -0.128 40.66 Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96
CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) HSO4- 6.855e-09 5.106e-09 -8.164 -8.292 -0.128 40.66
CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08 H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.290e-07 9.232e-08 -6.890 -7.035 -0.145 28.37 H3SiO4- 1.288e-07 9.214e-08 -6.890 -7.036 -0.145 28.37
H2SiO4-2 5.555e-13 1.703e-13 -12.255 -12.769 -0.514 (0) H2SiO4-2 5.542e-13 1.696e-13 -12.256 -12.771 -0.514 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.53 -5.80 -4.28 CaSO4 Anhydrite -1.42 -5.73 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.35 -8.23 -1.88 K2SO4 Arcanite -6.28 -8.16 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -120.38 -123.18 -2.80 CH4 CH4(g) -119.67 -122.47 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4 Chrysotile -3.79 28.41 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2 CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 Dolomite 0.71 -16.38 -17.08 CaMg(CO3)2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O
H2(g) -36.00 -39.10 -3.10 H2 H2(g) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.99 -127.93 -7.94 H2S H2S(g) -119.21 -127.14 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O Kieserite -3.99 -5.15 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O
O2(g) -11.29 -14.18 -2.89 O2 O2(g) -11.63 -14.52 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.55 11.21 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.45 11.21 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.92 -85.03 4.88 S Sulfur -89.31 -84.43 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2 Talc -2.25 19.15 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4 Thenardite -5.44 -4.79 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

290
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@ -75,7 +75,7 @@ Initial solution 1. Precipitation from Central Oklahoma
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89009 Viscosity (mPa s) = 0.89009
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 8.839e-05 Ionic strength (mol/kgw) = 8.841e-05
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.185e-05 Total alkalinity (eq/kg) = -3.185e-05
Total CO2 (mol/kg) = 1.091e-05 Total CO2 (mol/kg) = 1.091e-05
@ -103,21 +103,21 @@ Initial solution 1. Precipitation from Central Oklahoma
C(4) 1.091e-05 C(4) 1.091e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 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 24.56 HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56
CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 9.65 CaHCO3+ 5.404e-12 5.346e-12 -11.267 -11.272 -0.005 9.65
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 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 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 NaHCO3 7.996e-13 7.996e-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 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 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 CaCO3 3.453e-15 3.453e-15 -14.462 -14.462 0.000 -14.60
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 MgCO3 3.615e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
Ca 9.581e-06 Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 Ca+2 9.564e-06 9.158e-06 -5.019 -5.038 -0.019 -18.22
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 1.647e-08 1.647e-08 -7.783 -7.783 0.000 7.22
CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 9.65 CaHCO3+ 5.404e-12 5.346e-12 -11.267 -11.272 -0.005 9.65
CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.412e-12 4.364e-12 -11.355 -11.360 -0.005 (0)
CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaOH+ 4.859e-14 4.806e-14 -13.313 -13.318 -0.005 (0)
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 CaCO3 3.453e-15 3.453e-15 -14.462 -14.462 0.000 -14.60
Cl 6.657e-06 Cl 6.657e-06
Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05
HCl 7.172e-11 7.173e-11 -10.144 -10.144 0.000 (0) HCl 7.172e-11 7.173e-11 -10.144 -10.144 0.000 (0)
@ -125,60 +125,62 @@ H(0) 1.416e-20
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61
K 9.207e-07 K 9.207e-07
K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99 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 KSO4- 1.806e-10 1.786e-10 -9.743 -9.748 -0.005 17.26
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
Mg 1.769e-06 Mg 1.769e-06
Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90
MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 MgSO4 5.698e-09 5.699e-09 -8.244 -8.244 0.000 -0.40
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 Mg(SO4)2-2 2.527e-13 2.420e-13 -12.597 -12.616 -0.019 30.61
MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) 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 MgCO3 3.615e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
N(-3) 1.485e-05 N(-3) 1.485e-05
NH4+ 1.485e-05 1.468e-05 -4.828 -4.833 -0.005 17.87 NH4+ 1.485e-05 1.468e-05 -4.828 -4.833 -0.005 17.87
NH4SO4- 3.118e-09 3.084e-09 -8.506 -8.511 -0.005 -14.54 NH4SO4- 3.614e-09 3.574e-09 -8.442 -8.447 -0.005 26.75
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
N(5) 1.692e-05 N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
Na 6.133e-06 Na 6.133e-06
Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51 Na+ 6.132e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 NaSO4- 6.946e-10 6.870e-10 -9.158 -9.163 -0.005 16.47
NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 NaHCO3 7.996e-13 7.996e-13 -12.097 -12.097 0.000 31.73
Na2SO4 2.032e-18 2.032e-18 -17.692 -17.692 0.000 47.96
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 O2 0.000e+00 0.000e+00 -52.063 -52.063 0.000 30.40
S(6) 1.353e-05 S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77 SO4-2 1.347e-05 1.289e-05 -4.871 -4.890 -0.019 14.47
HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 HSO4- 4.007e-08 3.964e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 1.647e-08 1.647e-08 -7.783 -7.783 0.000 7.22
MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 MgSO4 5.698e-09 5.699e-09 -8.244 -8.244 0.000 -0.40
NH4SO4- 3.118e-09 3.084e-09 -8.506 -8.511 -0.005 -14.54 NH4SO4- 3.614e-09 3.574e-09 -8.442 -8.447 -0.005 26.75
NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 NaSO4- 6.946e-10 6.870e-10 -9.158 -9.163 -0.005 16.47
KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 KSO4- 1.806e-10 1.786e-10 -9.743 -9.748 -0.005 17.26
CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.412e-12 4.364e-12 -11.355 -11.360 -0.005 (0)
Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 Mg(SO4)2-2 2.527e-13 2.420e-13 -12.597 -12.616 -0.019 30.61
Na2SO4 2.032e-18 2.032e-18 -17.692 -17.692 0.000 47.96
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -5.65 -9.93 -4.28 CaSO4 Anhydrite -5.61 -9.93 -4.31 CaSO4
Aragonite -9.35 -17.69 -8.34 CaCO3 Aragonite -9.35 -17.69 -8.34 CaCO3
Arcanite -15.09 -16.97 -1.88 K2SO4 Arcanite -15.09 -16.97 -1.88 K2SO4
Calcite -9.21 -17.69 -8.48 CaCO3 Calcite -9.21 -17.69 -8.48 CaCO3
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite -19.02 -36.11 -17.08 CaMg(CO3)2 Dolomite -19.02 -36.11 -17.08 CaMg(CO3)2
Epsomite -8.92 -10.66 -1.74 MgSO4:7H2O Epsomite -8.92 -10.66 -1.74 MgSO4:7H2O
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O Gypsum -5.38 -9.93 -4.55 CaSO4:2H2O
H2(g) -17.05 -20.15 -3.10 H2 H2(g) -17.05 -20.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -11.97 -10.40 1.57 NaCl Halite -11.97 -10.40 1.57 NaCl
Hexahydrite -9.10 -10.66 -1.57 MgSO4:6H2O Hexahydrite -9.10 -10.66 -1.57 MgSO4:6H2O
Kieserite -9.50 -10.66 -1.16 MgSO4:H2O Kieserite -9.50 -10.66 -1.16 MgSO4:H2O
Mirabilite -14.08 -15.32 -1.24 Na2SO4:10H2O Mirabilite -14.62 -15.32 -0.71 Na2SO4:10H2O
NH3(g) -11.37 -9.58 1.80 NH3 NH3(g) -11.37 -9.58 1.80 NH3
O2(g) -49.19 -52.08 -2.89 O2 O2(g) -49.17 -52.06 -2.89 O2
Sylvite -12.12 -11.22 0.90 KCl Sylvite -12.12 -11.22 0.90 KCl
Thenardite -15.02 -15.32 -0.30 Na2SO4 Thenardite -15.97 -15.32 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -226,15 +228,15 @@ Reaction 1.
Specific Conductance (µS/cm, 25°C) = 292 Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 0.05017 Volume (L) = 0.05017
Viscosity (mPa s) = 0.89048 Viscosity (mPa s) = 0.89046
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.529e-03 Ionic strength (mol/kgw) = 1.534e-03
Mass of water (kg) = 5.002e-02 Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.23
Iterations = 32 Iterations = 32
Total H = 5.552525e+00 Total H = 5.552525e+00
Total O = 2.776344e+00 Total O = 2.776344e+00
@ -244,103 +246,105 @@ Reaction 1.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 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 24.59 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 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 9.68 CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 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 CO3-2 1.070e-14 9.009e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.869e-04 1.573e-04 -3.728 -3.803 -0.075 -18.12
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0)
CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 9.68 CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.839e-14 3.675e-14 -13.416 -13.435 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.273e-04 -3.876 -3.895 -0.019 18.08
HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) HCl 3.113e-08 3.117e-08 -7.507 -7.506 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 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 KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 Mg+2 3.380e-05 2.848e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgOH+ 1.518e-13 1.455e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -50.906 -50.926 -0.019 -5.79 NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
N(3) 2.623e-15 N(3) 2.624e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 NO2- 2.624e-15 2.510e-15 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 Na+ 1.224e-04 1.172e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73
O(0) 8.552e-08 Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 O(0) 8.901e-08
O2 4.450e-08 4.452e-08 -7.352 -7.351 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 H2S 0.000e+00 0.000e+00 -126.806 -126.806 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.580 -130.600 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.294 -140.369 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -254.891 -254.891 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 SO4-2 2.490e-04 2.094e-04 -3.604 -3.679 -0.075 14.55
HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 HSO4- 1.511e-05 1.447e-05 -4.821 -4.840 -0.019 40.28
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56
NH4SO4- 0.000e+00 0.000e+00 -50.906 -50.926 -0.019 -5.79 Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96
NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4 Anhydrite -3.17 -7.48 -4.31 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3 Aragonite -9.51 -17.85 -8.34 CaCO3
Arcanite -11.31 -13.19 -1.88 K2SO4 Arcanite -11.31 -13.19 -1.88 K2SO4
Calcite -9.37 -17.85 -8.48 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.89 -136.69 -2.80 CH4 CH4(g) -133.89 -136.69 -2.80 CH4
CO2(g) -2.19 -3.66 -1.47 CO2 CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Epsomite -6.49 -8.22 -1.74 MgSO4:7H2O
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O Gypsum -2.93 -7.48 -4.55 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.81 -133.75 -7.94 H2S H2S(g) -125.81 -133.75 -7.94 H2S
Halite -9.40 -7.83 1.57 NaCl Halite -9.40 -7.83 1.57 NaCl
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O Hexahydrite -6.66 -8.22 -1.57 MgSO4:6H2O
Kieserite -7.06 -8.23 -1.16 MgSO4:H2O Kieserite -7.06 -8.22 -1.16 MgSO4:H2O
Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O Mirabilite -10.84 -11.54 -0.71 Na2SO4:10H2O
N2(g) -0.45 -3.62 -3.18 N2 N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3 NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2 O2(g) -4.46 -7.35 -2.89 O2
Sulfur -92.33 -87.45 4.88 S Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl Sylvite -9.55 -8.65 0.90 KCl
Thenardite -11.24 -11.54 -0.30 Na2SO4 Thenardite -12.19 -11.54 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -396,15 +400,15 @@ Mixture 1.
Specific Conductance (µS/cm, 25°C) = 292 Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 1.00332 Volume (L) = 1.00332
Viscosity (mPa s) = 0.89048 Viscosity (mPa s) = 0.89046
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.529e-03 Ionic strength (mol/kgw) = 1.534e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.23
Iterations = 0 Iterations = 0
Total H = 1.110505e+02 Total H = 1.110505e+02
Total O = 5.552687e+01 Total O = 5.552687e+01
@ -414,103 +418,105 @@ Mixture 1.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 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 24.59 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 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 9.68 CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 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 CO3-2 1.070e-14 9.009e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.869e-04 1.573e-04 -3.728 -3.803 -0.075 -18.12
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0)
CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 9.68 CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.839e-14 3.675e-14 -13.416 -13.435 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.273e-04 -3.876 -3.895 -0.019 18.08
HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) HCl 3.113e-08 3.117e-08 -7.507 -7.506 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 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 KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 Mg+2 3.380e-05 2.848e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgOH+ 1.518e-13 1.455e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -50.906 -50.926 -0.019 -5.79 NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
N(3) 2.623e-15 N(3) 2.624e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 NO2- 2.624e-15 2.510e-15 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 Na+ 1.224e-04 1.172e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73
O(0) 8.552e-08 Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 O(0) 8.901e-08
O2 4.450e-08 4.452e-08 -7.352 -7.351 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 H2S 0.000e+00 0.000e+00 -126.806 -126.806 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.580 -130.600 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.294 -140.369 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -254.891 -254.891 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 SO4-2 2.490e-04 2.094e-04 -3.604 -3.679 -0.075 14.55
HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 HSO4- 1.511e-05 1.447e-05 -4.821 -4.840 -0.019 40.28
CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22
MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56
NH4SO4- 0.000e+00 0.000e+00 -50.906 -50.926 -0.019 -5.79 Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96
NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4 Anhydrite -3.17 -7.48 -4.31 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3 Aragonite -9.51 -17.85 -8.34 CaCO3
Arcanite -11.31 -13.19 -1.88 K2SO4 Arcanite -11.31 -13.19 -1.88 K2SO4
Calcite -9.37 -17.85 -8.48 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.89 -136.69 -2.80 CH4 CH4(g) -133.89 -136.69 -2.80 CH4
CO2(g) -2.19 -3.66 -1.47 CO2 CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Epsomite -6.49 -8.22 -1.74 MgSO4:7H2O
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O Gypsum -2.93 -7.48 -4.55 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.81 -133.75 -7.94 H2S H2S(g) -125.81 -133.75 -7.94 H2S
Halite -9.40 -7.83 1.57 NaCl Halite -9.40 -7.83 1.57 NaCl
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O Hexahydrite -6.66 -8.22 -1.57 MgSO4:6H2O
Kieserite -7.06 -8.23 -1.16 MgSO4:H2O Kieserite -7.06 -8.22 -1.16 MgSO4:H2O
Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O Mirabilite -10.84 -11.54 -0.71 Na2SO4:10H2O
N2(g) -0.45 -3.62 -3.18 N2 N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3 NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2 O2(g) -4.46 -7.35 -2.89 O2
Sulfur -92.33 -87.45 4.88 S Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl Sylvite -9.55 -8.65 0.90 KCl
Thenardite -11.24 -11.54 -0.30 Na2SO4 Thenardite -12.19 -11.54 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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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 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 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 8.27866 -4.94223 0.0000e+00 1.0000e+01 -3.1401e-08 1.0000e+01 1.0888e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1251 1 react 1 -99 0 1 8.27866 -4.94187 0.0000e+00 1.0000e+01 -3.1210e-08 1.0000e+01 1.0714e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1560
1 react 1 -99 0 2 8.16976 -4.28517 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2415e-04 1.0000e+01 1.4524e-04 0.0000e+00 0.0000e+00 -2.0139 1 react 1 -99 0 2 8.16816 -4.28202 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2282e-04 1.0000e+01 1.4652e-04 0.0000e+00 0.0000e+00 -2.0359
1 react 1 -99 0 3 7.97867 -3.96612 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9318e-03 1.0002e+01 2.4006e-03 0.0000e+00 0.0000e+00 -1.0546 1 react 1 -99 0 3 7.97404 -3.95815 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9293e-03 1.0002e+01 2.4029e-03 0.0000e+00 0.0000e+00 -1.0632
1 react 1 -99 0 4 7.8793 -3.81158 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5524e-03 1.0005e+01 5.1122e-03 0.0000e+00 0.0000e+00 -0.6412 1 react 1 -99 0 4 7.87342 -3.80133 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9945e+00 -5.5500e-03 1.0005e+01 5.1145e-03 0.0000e+00 0.0000e+00 -0.6421
1 react 1 -99 0 5 7.72165 -3.57159 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6165e-02 1.0016e+01 1.5831e-02 0.0000e+00 0.0000e+00 -0.0253 1 react 1 -99 0 5 7.71486 -3.55884 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6164e-02 1.0016e+01 1.5833e-02 0.0000e+00 0.0000e+00 -0.0143
1 react 1 -99 0 6 7.70941 -3.55585 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6499e-02 8.9755e-03 8.9755e-03 0.0000 1 react 1 -99 0 6 7.70753 -3.54948 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6500e-02 9.4079e-03 9.4079e-03 0.0000

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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 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 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 2 react 1 -99 0 1 7.00369 10.3636 -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 9.16277 -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 3 react 1 -99 0 1 8.20884 9.15841 -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 4 react 1 -99 0 1 9.10706 8.2602 -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 5 react 1 -99 0 1 9.38811 7.97856 -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 6 react 1 -99 0 1 8.35063 9.01662 -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 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 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 2 7.10321 11.467 -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 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 6 7.89183 9.8092 -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 7 8.17443 9.60262 -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 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 8.985 -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 9 8.77515 8.98055 -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 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 11 9.07064 8.46515 -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 12 9.22303 8.39138 -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 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 8 react 1 -99 0 14 9.38811 8.43384 -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

104
ex7.out
View File

@ -102,7 +102,7 @@ Initial solution 1.
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -110,7 +110,7 @@ O(0) 0.000e+00
H2(g) -22.05 -25.15 -3.10 H2 H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2 O2(g) -39.17 -42.06 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -184,7 +184,7 @@ Ca 2.453e-03
H(0) 5.087e-15 H(0) 5.087e-15
H2 2.544e-15 2.548e-15 -14.595 -14.594 0.001 28.61 H2 2.544e-15 2.548e-15 -14.595 -14.594 0.001 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.192 0.001 30.40 O2 0.000e+00 0.000e+00 -63.176 -63.175 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -196,7 +196,7 @@ O(0) 0.000e+00
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2 H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -2.89 O2 O2(g) -60.28 -63.18 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -346,7 +346,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.708 -84.748 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -84.708 -84.748 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 30.40 O2 0.000e+00 0.000e+00 -73.629 -73.629 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -360,7 +360,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.98 -7.16 -3.18 N2 N2(g) -3.98 -7.16 -3.18 N2
NH3(g) -8.38 -6.61 1.77 NH3 NH3(g) -8.38 -6.61 1.77 NH3
O2(g) -70.75 -73.65 -2.89 O2 O2(g) -70.74 -73.63 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -452,7 +452,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.804 -84.845 -0.041 29.54 NO3- 0.000e+00 0.000e+00 -84.804 -84.845 -0.041 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40 O2 0.000e+00 0.000e+00 -73.725 -73.725 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -466,7 +466,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.73 -6.91 -3.18 N2 N2(g) -3.73 -6.91 -3.18 N2
NH3(g) -8.18 -6.41 1.77 NH3 NH3(g) -8.18 -6.41 1.77 NH3
O2(g) -70.85 -73.74 -2.89 O2 O2(g) -70.83 -73.72 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -558,7 +558,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.879 -84.920 -0.041 29.54 NO3- 0.000e+00 0.000e+00 -84.879 -84.920 -0.041 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.787 -73.787 0.001 30.40 O2 0.000e+00 0.000e+00 -73.770 -73.769 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -572,7 +572,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -3.61 -6.78 -3.18 N2 N2(g) -3.61 -6.78 -3.18 N2
NH3(g) -8.09 -6.32 1.77 NH3 NH3(g) -8.09 -6.32 1.77 NH3
O2(g) -70.89 -73.79 -2.89 O2 O2(g) -70.88 -73.77 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -678,7 +678,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.824 -84.865 -0.041 29.54 NO3- 0.000e+00 0.000e+00 -84.824 -84.865 -0.041 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.761 -73.760 0.001 30.40 O2 0.000e+00 0.000e+00 -73.744 -73.743 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -692,7 +692,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.44 -6.62 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.44 -6.62 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.03 -6.26 1.77 NH3 NH3(g) -8.03 -6.26 1.77 NH3
O2(g) -70.87 -73.76 -2.89 O2 O2(g) -70.85 -73.74 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -798,7 +798,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.645 -84.687 -0.042 29.54 NO3- 0.000e+00 0.000e+00 -84.645 -84.687 -0.042 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.661 -73.660 0.001 30.40 O2 0.000e+00 0.000e+00 -73.643 -73.642 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -812,7 +812,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995
N2(g) -3.02 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.02 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.89 -6.12 1.77 NH3 NH3(g) -7.89 -6.12 1.77 NH3
O2(g) -70.77 -73.66 -2.89 O2 O2(g) -70.75 -73.64 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -918,7 +918,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.437 -84.480 -0.043 29.55 NO3- 0.000e+00 0.000e+00 -84.437 -84.480 -0.043 29.55
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.548 -73.547 0.001 30.40 O2 0.000e+00 0.000e+00 -73.530 -73.530 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -932,7 +932,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.58 -5.75 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.58 -5.75 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.75 -5.98 1.77 NH3 NH3(g) -7.75 -5.98 1.77 NH3
O2(g) -70.65 -73.55 -2.89 O2 O2(g) -70.64 -73.53 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1038,7 +1038,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.183 -84.228 -0.045 29.55 NO3- 0.000e+00 0.000e+00 -84.183 -84.228 -0.045 29.55
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.439 -73.438 0.001 30.40 O2 0.000e+00 0.000e+00 -73.421 -73.420 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1052,7 +1052,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994
N2(g) -2.13 -5.30 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.13 -5.30 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.61 -5.84 1.77 NH3 NH3(g) -7.61 -5.84 1.77 NH3
O2(g) -70.55 -73.44 -2.89 O2 O2(g) -70.53 -73.42 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1158,7 +1158,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.957 -84.004 -0.047 29.56 NO3- 0.000e+00 0.000e+00 -83.957 -84.004 -0.047 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.353 -73.352 0.001 30.40 O2 0.000e+00 0.000e+00 -73.336 -73.335 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1172,7 +1172,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.77 -4.95 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -1.77 -4.95 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.50 -5.73 1.77 NH3 NH3(g) -7.50 -5.73 1.77 NH3
O2(g) -70.46 -73.35 -2.89 O2 O2(g) -70.44 -73.33 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1278,7 +1278,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.832 -83.880 -0.048 29.56 NO3- 0.000e+00 0.000e+00 -83.832 -83.880 -0.048 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.301 -73.300 0.001 30.40 O2 0.000e+00 0.000e+00 -73.284 -73.283 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1292,7 +1292,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.60 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001 N2(g) -1.60 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.45 -5.68 1.77 NH3 NH3(g) -7.45 -5.68 1.77 NH3
O2(g) -70.41 -73.30 -2.89 O2 O2(g) -70.39 -73.28 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1398,7 +1398,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.770 -83.818 -0.049 29.56 NO3- 0.000e+00 0.000e+00 -83.770 -83.818 -0.049 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.272 -73.271 0.001 30.40 O2 0.000e+00 0.000e+00 -73.255 -73.254 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1412,7 +1412,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001 N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.43 -5.66 1.77 NH3 NH3(g) -7.43 -5.66 1.77 NH3
O2(g) -70.38 -73.27 -2.89 O2 O2(g) -70.36 -73.25 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1518,7 +1518,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.741 -83.790 -0.049 29.56 NO3- 0.000e+00 0.000e+00 -83.741 -83.790 -0.049 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.258 -73.256 0.001 30.40 O2 0.000e+00 0.000e+00 -73.240 -73.239 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1532,7 +1532,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.48 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001 N2(g) -1.48 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.42 -5.65 1.77 NH3 NH3(g) -7.42 -5.65 1.77 NH3
O2(g) -70.36 -73.26 -2.89 O2 O2(g) -70.35 -73.24 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1638,7 +1638,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.727 -83.776 -0.049 29.56 NO3- 0.000e+00 0.000e+00 -83.727 -83.776 -0.049 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.250 -73.249 0.001 30.40 O2 0.000e+00 0.000e+00 -73.233 -73.232 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1652,7 +1652,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993
N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001 N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.42 -5.65 1.77 NH3 NH3(g) -7.42 -5.65 1.77 NH3
O2(g) -70.36 -73.25 -2.89 O2 O2(g) -70.34 -73.23 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1824,7 +1824,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.172 -83.212 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.172 -83.212 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 30.40 O2 0.000e+00 0.000e+00 -72.320 -72.319 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1838,7 +1838,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.60 -7.83 1.77 NH3 NH3(g) -9.60 -7.83 1.77 NH3
O2(g) -69.44 -72.34 -2.89 O2 O2(g) -69.43 -72.32 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1944,7 +1944,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.211 -83.251 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.211 -83.251 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 30.40 O2 0.000e+00 0.000e+00 -72.467 -72.466 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1958,7 +1958,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.34 -7.57 1.77 NH3 NH3(g) -9.34 -7.57 1.77 NH3
O2(g) -69.59 -72.48 -2.89 O2 O2(g) -69.57 -72.47 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2064,7 +2064,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.235 -83.275 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.235 -83.275 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.569 -72.569 0.001 30.40 O2 0.000e+00 0.000e+00 -72.552 -72.551 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2078,7 +2078,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.19 -7.42 1.77 NH3 NH3(g) -9.19 -7.42 1.77 NH3
O2(g) -69.68 -72.57 -2.89 O2 O2(g) -69.66 -72.55 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2184,7 +2184,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.252 -83.292 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.252 -83.292 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.629 -72.628 0.001 30.40 O2 0.000e+00 0.000e+00 -72.611 -72.610 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2198,7 +2198,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -9.08 -7.31 1.77 NH3 NH3(g) -9.08 -7.31 1.77 NH3
O2(g) -69.74 -72.63 -2.89 O2 O2(g) -69.72 -72.61 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2304,7 +2304,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.297 -83.338 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.297 -83.338 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.767 -72.766 0.001 30.40 O2 0.000e+00 0.000e+00 -72.750 -72.749 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2318,7 +2318,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.82 -7.05 1.77 NH3 NH3(g) -8.82 -7.05 1.77 NH3
O2(g) -69.87 -72.77 -2.89 O2 O2(g) -69.86 -72.75 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2424,7 +2424,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.350 -83.390 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.350 -83.390 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.895 -72.894 0.001 30.40 O2 0.000e+00 0.000e+00 -72.878 -72.877 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2438,7 +2438,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.58 -6.81 1.77 NH3 NH3(g) -8.58 -6.81 1.77 NH3
O2(g) -70.00 -72.89 -2.89 O2 O2(g) -69.98 -72.88 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2544,7 +2544,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.413 -83.453 -0.040 29.54 NO3- 0.000e+00 0.000e+00 -83.413 -83.453 -0.040 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.007 -73.006 0.001 30.40 O2 0.000e+00 0.000e+00 -72.989 -72.989 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2558,7 +2558,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.34 -6.57 1.77 NH3 NH3(g) -8.34 -6.57 1.77 NH3
O2(g) -70.11 -73.01 -2.89 O2 O2(g) -70.10 -72.99 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2664,7 +2664,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.489 -83.529 -0.041 29.54 NO3- 0.000e+00 0.000e+00 -83.489 -83.529 -0.041 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.096 -73.095 0.001 30.40 O2 0.000e+00 0.000e+00 -73.079 -73.078 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2678,7 +2678,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999
N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -8.13 -6.36 1.77 NH3 NH3(g) -8.13 -6.36 1.77 NH3
O2(g) -70.20 -73.10 -2.89 O2 O2(g) -70.19 -73.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2784,7 +2784,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.571 -83.612 -0.041 29.54 NO3- 0.000e+00 0.000e+00 -83.571 -83.612 -0.041 29.54
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.158 -73.157 0.001 30.40 O2 0.000e+00 0.000e+00 -73.140 -73.140 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2798,7 +2798,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998
N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.94 -6.17 1.77 NH3 NH3(g) -7.94 -6.17 1.77 NH3
O2(g) -70.26 -73.16 -2.89 O2 O2(g) -70.25 -73.14 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -2904,7 +2904,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.653 -83.695 -0.042 29.55 NO3- 0.000e+00 0.000e+00 -83.653 -83.695 -0.042 29.55
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 O2 0.000e+00 0.000e+00 -73.182 -73.181 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2918,7 +2918,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997
N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.76 -5.99 1.77 NH3 NH3(g) -7.76 -5.99 1.77 NH3
O2(g) -70.31 -73.20 -2.89 O2 O2(g) -70.29 -73.18 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -3024,7 +3024,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55 NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.223 -73.222 0.001 30.40 O2 0.000e+00 0.000e+00 -73.206 -73.205 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3038,7 +3038,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996
N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000 N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000
NH3(g) -7.59 -5.82 1.77 NH3 NH3(g) -7.59 -5.82 1.77 NH3
O2(g) -70.33 -73.22 -2.89 O2 O2(g) -70.31 -73.20 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -3144,7 +3144,7 @@ N(3) 0.000e+00
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.732 -83.781 -0.049 29.56 NO3- 0.000e+00 0.000e+00 -83.732 -83.781 -0.049 29.56
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.237 -73.236 0.001 30.40 O2 0.000e+00 0.000e+00 -73.220 -73.218 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3158,7 +3158,7 @@ O(0) 0.000e+00
H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992
N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001 N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001
NH3(g) -7.43 -5.66 1.77 NH3 NH3(g) -7.43 -5.66 1.77 NH3
O2(g) -70.34 -73.24 -2.89 O2 O2(g) -70.33 -73.22 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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@ -1,27 +1,27 @@
sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.05616 9.9667e-08 1.3174e-11 3.1450e-10 5 react 1 -99 0 1 5 15.0933 -99 25.000 -1.21142e-05 0.0999426 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10
6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 6 react 1 -99 0 1 5.25 14.8076 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 7 react 1 -99 0 1 5.5 14.5219 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 8 react 1 -99 0 1 5.75 14.2362 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08 9 react 1 -99 0 1 6 13.9505 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08 10 react 1 -99 0 1 6.25 13.6647 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08
11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08 11 react 1 -99 0 1 6.5 13.379 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08
12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08 12 react 1 -99 0 1 6.75 13.0933 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08
13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08 13 react 1 -99 0 1 7 12.8076 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08
14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.0078748 3.3044e-09 3.9562e-09 9.2704e-08 14 react 1 -99 0 1 7.25 12.5219 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.00787483 3.3044e-09 3.9562e-09 9.2704e-08
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 15 react 1 -99 0 1 7.5 12.2362 -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 16 react 1 -99 0 1 7.75 11.9505 -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 17 react 1 -99 0 1 8 11.6647 -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 15.0946 -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 15.0933 -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 21 react 2 -99 0 1 5.25086 14.8066 -99 25.000 -6.78832e-06 0.10005 0.999998 -9.68392e-05 -0.0484436 9.9219e-05 3.6149e-08 7.3612e-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 22 react 2 -99 0 1 5.5 14.5219 -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 23 react 2 -99 0 1 5.75 14.2362 -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 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 24 react 2 -99 0 1 6 13.9505 -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 25 react 2 -99 0 1 6.25 13.6647 -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 26 react 2 -99 0 1 6.5 13.379 -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 27 react 2 -99 0 1 6.75 13.0932 -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 28 react 2 -99 0 1 7 12.8076 -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 29 react 2 -99 0 1 7.25 12.5219 -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 30 react 2 -99 0 1 7.5 12.2362 -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 11.9502 -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 32 react 2 -99 0 1 8 11.6647 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06

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@ -181,7 +181,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.629 Equilibrium with O2(g) pe = 13.625 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 1190 Specific Conductance (µS/cm, 25°C) = 1190
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -214,7 +214,7 @@ Fe_di 1.000e-04
Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0)
Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0) Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -224,7 +224,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -270,7 +270,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.045 Charge balance pH = 6.045 Charge balance
pe = 14.585 Adjusted to redox equilibrium pe = 14.580 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1191 Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -280,7 +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 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.298e-06 Total alkalinity (eq/kg) = 1.298e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 8.209e-16 Electrical balance (eq) = 8.348e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 (195 overall) Iterations = 208 (195 overall)
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -317,7 +317,7 @@ Fe_tri 1.067e-06
Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0) Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0)
Fe_tri3(OH)4+5 3.491e-19 2.556e-20 -18.457 -19.592 -1.135 (0) Fe_tri3(OH)4+5 3.491e-19 2.556e-20 -18.457 -19.592 -1.135 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -328,7 +328,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.64 5.64 -1.00 Fe_triOOH Goethite 6.64 5.64 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -370,7 +370,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.807 Charge balance pH = 5.807 Charge balance
pe = 14.823 Adjusted to redox equilibrium pe = 14.818 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1191 Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -380,7 +380,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.041e-06 Total alkalinity (eq/kg) = 2.041e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 8.134e-16 Electrical balance (eq) = 8.290e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27 Iterations = 27
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -417,7 +417,7 @@ Fe_tri 1.810e-06
Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0) Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0)
Fe_tri3(OH)4+5 5.855e-18 4.288e-19 -17.232 -18.368 -1.135 (0) Fe_tri3(OH)4+5 5.855e-18 4.288e-19 -17.232 -18.368 -1.135 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -428,7 +428,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -470,7 +470,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.522 Charge balance pH = 5.522 Charge balance
pe = 15.107 Adjusted to redox equilibrium pe = 15.103 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192 Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -480,7 +480,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.670e-06 Total alkalinity (eq/kg) = 3.670e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 9.043e-16 Electrical balance (eq) = 9.147e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67 Iterations = 67
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -517,7 +517,7 @@ Fe_tri 3.439e-06
Fe_tri3(OH)4+5 1.621e-16 1.188e-17 -15.790 -16.925 -1.135 (0) Fe_tri3(OH)4+5 1.621e-16 1.188e-17 -15.790 -16.925 -1.135 (0)
Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0) Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -528,7 +528,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -570,7 +570,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.324 Charge balance pH = 5.324 Charge balance
pe = 15.305 Adjusted to redox equilibrium pe = 15.301 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192 Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -580,7 +580,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.641e-06 Total alkalinity (eq/kg) = 5.641e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.887e-15 Electrical balance (eq) = 6.902e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26 Iterations = 26
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -617,7 +617,7 @@ Fe_tri 5.410e-06
Fe_tri3(OH)4+5 1.600e-15 1.172e-16 -14.796 -15.931 -1.135 (0) Fe_tri3(OH)4+5 1.600e-15 1.172e-16 -14.796 -15.931 -1.135 (0)
Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0) Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -628,7 +628,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -670,7 +670,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.195 Charge balance pH = 5.195 Charge balance
pe = 15.435 Adjusted to redox equilibrium pe = 15.430 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1193 Specific Conductance (µS/cm, 25°C) = 1193
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -680,7 +680,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.533e-06 Total alkalinity (eq/kg) = 7.533e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.899e-15 Electrical balance (eq) = 6.918e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -717,7 +717,7 @@ Fe_tri 7.302e-06
Fe_tri3(OH)4+5 7.125e-15 5.221e-16 -14.147 -15.282 -1.135 (0) Fe_tri3(OH)4+5 7.125e-15 5.221e-16 -14.147 -15.282 -1.135 (0)
Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0) Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -728,7 +728,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -770,7 +770,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.072 Charge balance pH = 5.072 Charge balance
pe = 15.557 Adjusted to redox equilibrium pe = 15.553 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194 Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
@ -780,7 +780,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.960e-06 Total alkalinity (eq/kg) = 9.960e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.911e-15 Electrical balance (eq) = 6.935e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -817,7 +817,7 @@ Fe_tri 9.729e-06
Fe_tri3(OH)4+5 2.927e-14 2.145e-15 -13.534 -14.668 -1.135 (0) Fe_tri3(OH)4+5 2.927e-14 2.145e-15 -13.534 -14.668 -1.135 (0)
Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -828,7 +828,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -870,7 +870,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.976 Charge balance pH = 4.976 Charge balance
pe = 15.653 Adjusted to redox equilibrium pe = 15.649 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194 Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
@ -880,7 +880,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.244e-05 Total alkalinity (eq/kg) = 1.244e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.909e-15 Electrical balance (eq) = 6.935e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -917,7 +917,7 @@ Fe_tri 1.221e-05
Fe_tri3(OH)4+5 8.852e-14 6.490e-15 -13.053 -14.188 -1.135 (0) Fe_tri3(OH)4+5 8.852e-14 6.490e-15 -13.053 -14.188 -1.135 (0)
Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0) Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -928,7 +928,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -970,7 +970,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.882 Charge balance pH = 4.882 Charge balance
pe = 15.748 Adjusted to redox equilibrium pe = 15.744 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1195 Specific Conductance (µS/cm, 25°C) = 1195
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
@ -980,7 +980,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.556e-05 Total alkalinity (eq/kg) = 1.556e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.909e-15 Electrical balance (eq) = 6.940e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1017,7 +1017,7 @@ Fe_tri 1.533e-05
Fe_tri3(OH)4+5 2.644e-13 1.939e-14 -12.578 -13.712 -1.135 (0) Fe_tri3(OH)4+5 2.644e-13 1.939e-14 -12.578 -13.712 -1.135 (0)
Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0) Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -1028,7 +1028,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.66 5.66 -1.00 Fe_triOOH Goethite 6.66 5.66 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -1070,7 +1070,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.827 Charge balance pH = 4.827 Charge balance
pe = 15.803 Adjusted to redox equilibrium pe = 15.799 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1196 Specific Conductance (µS/cm, 25°C) = 1196
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
@ -1080,7 +1080,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05 Total alkalinity (eq/kg) = 1.774e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.315e-14 Electrical balance (eq) = 5.318e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1117,7 +1117,7 @@ Fe_tri 1.750e-05
Fe_tri3(OH)4+5 4.979e-13 3.653e-14 -12.303 -13.437 -1.135 (0) Fe_tri3(OH)4+5 4.979e-13 3.653e-14 -12.303 -13.437 -1.135 (0)
Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0) Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -1128,7 +1128,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -1170,7 +1170,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.788 Charge balance pH = 4.788 Charge balance
pe = 15.842 Adjusted to redox equilibrium pe = 15.837 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197 Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
@ -1180,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.946e-05 Total alkalinity (eq/kg) = 1.946e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.625e-14 Electrical balance (eq) = 5.628e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1217,7 +1217,7 @@ Fe_tri 1.923e-05
Fe_tri3(OH)4+5 7.776e-13 5.705e-14 -12.109 -13.244 -1.134 (0) Fe_tri3(OH)4+5 7.776e-13 5.705e-14 -12.109 -13.244 -1.134 (0)
Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0) Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -1228,7 +1228,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -1270,7 +1270,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.758 Charge balance pH = 4.758 Charge balance
pe = 15.871 Adjusted to redox equilibrium pe = 15.867 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197 Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
@ -1280,7 +1280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.091e-05 Total alkalinity (eq/kg) = 2.091e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.667e-14 Electrical balance (eq) = 5.670e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1317,7 +1317,7 @@ Fe_tri 2.068e-05
Fe_tri3(OH)4+5 1.096e-12 8.045e-14 -11.960 -13.094 -1.134 (0) Fe_tri3(OH)4+5 1.096e-12 8.045e-14 -11.960 -13.094 -1.134 (0)
Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
O(0) 5.465e-04 O(0) 5.465e-04
@ -1328,7 +1328,7 @@ O(0) 5.465e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Goethite 6.67 5.67 -1.00 Fe_triOOH Goethite 6.67 5.67 -1.00 Fe_triOOH
H2(g) -41.31 -44.41 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -5.65 -4.08 1.57 NaCl Halite -5.65 -4.08 1.57 NaCl
O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000