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new def removed for raw Gas Phase and Surface.

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Latest examples run on Parkplace




git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7084 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst 2012-11-15 17:13:43 +00:00
parent 9f3afe9851
commit bbe1a44b39
41 changed files with 14197 additions and 14107 deletions
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@ -111,7 +111,7 @@ 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) 4.376e-04 4.376e-04 Equilibrium with O2(g) O(0) 4.377e-04 4.377e-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
@ -120,26 +120,26 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52753 Specific Conductance (uS/cm, 25 oC) = 53257
Density (g/cm3) = 1.02324 Density (g/cm3) = 1.02327
Volume (L) = 1.01475 Volume (L) = 1.01473
Activity of water = 0.981 Activity of water = 0.981
Ionic strength = 6.747e-01 Ionic strength = 6.745e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.187e-03 Total carbon (mol/kg) = 2.257e-03
Total CO2 (mol/kg) = 2.187e-03 Total CO2 (mol/kg) = 2.257e-03
Temperature (deg C) = 25.00 Temperature (deg 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 = 1.110147e+02 Total H = 1.110149e+02
Total O = 5.563056e+01 Total O = 5.563077e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
N(-3)/N(5) 4.6752 0.2766 N(-3)/N(5) 4.6750 0.2766
O(-2)/O(0) 12.4062 0.7339 O(-2)/O(0) 12.4062 0.7339
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -147,172 +147,174 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
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- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.25 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.984e-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 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.187e-03 C(4) 2.257e-03
HCO3- 1.405e-03 9.485e-04 -2.852 -3.023 -0.171 26.82 HCO3- 1.238e-03 8.359e-04 -2.907 -3.078 -0.170 27.87
NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13 NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82
MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09 MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09
NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31 CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.34
CO3-2 3.550e-05 7.382e-06 -4.450 -5.132 -0.682 -0.70 CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60 NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77
CO2 1.122e-05 1.310e-05 -4.950 -4.883 0.067 30.26 CO2 9.887e-06 1.155e-05 -5.005 -4.937 0.067 30.26
UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0) UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0) UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0)
MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0) MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0)
MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0) MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0)
UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0) UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0)
FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0) FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0) FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.635e-03 2.409e-03 -2.016 -2.618 -0.602 -16.37 Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.70
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60 CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
CaOH+ 9.403e-08 6.506e-08 -7.027 -7.187 -0.160 (0) CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.78 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01 MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01
MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0) MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0)
MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0) MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0)
FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0) FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0) FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.467e-19 Fe(2) 6.437e-19
Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -19.18 Fe+2 4.891e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66
FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0) FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0) FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0)
FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0) FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0) FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0)
FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.697e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.283e-26 4.830e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0) FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
Fe(3) 3.711e-08 Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) FeOH+2 1.481e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0) FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0) FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0) Fe+3 3.431e-19 2.727e-20 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0) Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0)
FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) Fe2(OH)2+4 2.360e-24 2.210e-26 -23.627 -25.656 -2.029 (0)
FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0) FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) Fe3(OH)4+5 1.054e-29 7.129e-33 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.75 K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.753e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82
MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09 MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09
MgOH+ 1.151e-05 8.106e-06 -4.939 -5.091 -0.152 (0) MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.115e-09 4.846e-10 -8.675 -9.315 -0.640 -14.08 Mn+2 2.127e-09 4.875e-10 -8.672 -9.312 -0.640 -15.99
MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01 MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01
MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0) MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0)
MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99 MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99
MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0) MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0)
MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0) MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0)
MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0) MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0)
MnOH+ 3.057e-12 2.027e-12 -11.515 -11.693 -0.178 (0) MnOH+ 3.074e-12 2.039e-12 -11.512 -11.691 -0.178 (0)
Mn(OH)3- 4.991e-20 3.310e-20 -19.302 -19.480 -0.178 (0) Mn(OH)3- 5.020e-20 3.329e-20 -19.299 -19.478 -0.178 (0)
Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0) Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0)
Mn(3) 5.323e-26 Mn(3) 5.354e-26
Mn+3 5.323e-26 4.231e-27 -25.274 -26.374 -1.100 (0) Mn+3 5.354e-26 4.255e-27 -25.271 -26.371 -1.100 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.605e-06 9.020e-07 -5.795 -6.045 -0.250 18.47 NH4+ 1.610e-06 9.049e-07 -5.793 -6.043 -0.250 18.44
NH3 7.304e-08 8.531e-08 -7.136 -7.069 0.067 24.31 NH3 7.327e-08 8.558e-08 -7.135 -7.068 0.067 24.46
NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0) NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0)
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.21 NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.232 30.32
Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0) Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.785e-01 3.381e-01 -0.320 -0.471 -0.151 -0.54 Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13 NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41
NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31 NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77
O(0) 4.376e-04 NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0)
O(0) 4.377e-04
O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40 O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.437e-02 2.613e-03 -1.842 -2.583 -0.740 13.67 SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0) NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0)
HSO4- 2.367e-09 1.531e-09 -8.626 -8.815 -0.189 35.91 HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99 MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0) FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0) Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0)
FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0) FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0)
FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0) FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0) FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0)
U(4) 1.275e-21 U(4) 1.830e-21
U(OH)5- 1.275e-21 9.521e-22 -20.895 -21.021 -0.127 (0) U(OH)5- 1.830e-21 1.367e-21 -20.738 -20.864 -0.127 (0)
U(OH)4 2.036e-25 2.378e-25 -24.691 -24.624 0.067 (0) U(OH)4 2.922e-25 3.413e-25 -24.534 -24.467 0.067 (0)
U+4 0.000e+00 0.000e+00 -46.903 -48.932 -2.028 (0) U+4 0.000e+00 0.000e+00 -46.746 -48.775 -2.029 (0)
U(5) 2.001e-18 U(5) 2.871e-18
UO2+ 2.001e-18 1.494e-18 -17.699 -17.826 -0.127 (0) UO2+ 2.871e-18 2.144e-18 -17.542 -17.669 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0) UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0) UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0)
UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0) UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0)
UO2OH+ 4.177e-14 3.120e-14 -13.379 -13.506 -0.127 (0) UO2OH+ 5.991e-14 4.474e-14 -13.222 -13.349 -0.127 (0)
UO2+2 3.730e-16 1.160e-16 -15.428 -15.935 -0.507 (0) UO2+2 5.350e-16 1.664e-16 -15.272 -15.779 -0.507 (0)
(UO2)2(OH)2+2 2.712e-21 8.437e-22 -20.567 -21.074 -0.507 (0) (UO2)2(OH)2+2 5.579e-21 1.736e-21 -20.253 -20.761 -0.507 (0)
(UO2)3(OH)5+ 5.457e-23 4.076e-23 -22.263 -22.390 -0.127 (0) (UO2)3(OH)5+ 1.610e-22 1.203e-22 -21.793 -21.920 -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 -0.96 -5.20 -4.24 CaSO4 Anhydrite -0.92 -5.20 -4.28 CaSO4
Aragonite 0.59 -7.75 -8.34 CaCO3 Aragonite 0.53 -7.80 -8.34 CaCO3
Calcite 0.73 -7.75 -8.48 CaCO3 Calcite 0.68 -7.80 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.42 -4.88 -1.46 CO2 CO2(g) -3.48 -4.94 -1.46 CO2
Dolomite 2.35 -14.74 -17.09 CaMg(CO3)2 Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
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 -0.64 -5.22 -4.58 CaSO4:2H2O Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.51 -0.92 1.58 NaCl Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.56 62.59 61.03 Mn3O4 Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3 Hematite 14.17 10.17 -4.01 Fe2O3
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
Manganite 2.39 27.73 25.34 MnOOH Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.38 -21.59 -2.21 FeSO4:7H2O Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
NH3(g) -8.87 -7.07 1.80 NH3 NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. 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 -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.32 -14.45 -11.13 MnCO3 Rhodochrosite -3.37 -14.50 -11.13 MnCO3
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.19 -24.08 -10.89 FeCO3 Siderite -13.25 -24.14 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
Uraninite -12.58 -16.07 -3.49 UO2 Uraninite -12.42 -15.91 -3.49 UO2
------------------ ------------------

70
ex10.out
View File

@ -121,14 +121,14 @@ Initial solution 1.
pe = 4.000 pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 677 Specific Conductance (uS/cm, 25 oC) = 677
Density (g/cm3) = 0.99755 Density (g/cm3) = 0.99755
Volume (L) = 1.00348 Volume (L) = 1.00347
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.105e-02 Ionic strength = 1.105e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.864e-03 Total alkalinity (eq/kg) = 7.864e-03
Total CO2 (mol/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 9.804e-17 Electrical balance (eq) = 8.202e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110200e+02 Total H = 1.110200e+02
@ -139,26 +139,26 @@ Initial solution 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- 1.041e-06 9.323e-07 -5.983 -6.030 -0.048 -3.99 OH- 1.051e-06 9.415e-07 -5.978 -6.026 -0.048 -4.03
H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 0.00 H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 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 -75.157 -75.156 0.001 32.22 CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 32.22
C(4) 7.864e-03 C(4) 7.864e-03
HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.68 HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.70
CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.74 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73
CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 30.26 CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 30.26
CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60
CO3-2 4.368e-05 2.881e-05 -4.360 -4.541 -0.181 -3.70 CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -4.08
Ca 3.932e-03 Ca 3.932e-03
Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.24 Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91
CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.74 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73
CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60
CaOH+ 4.053e-08 3.659e-08 -7.392 -7.437 -0.044 (0) CaOH+ 4.076e-08 3.659e-08 -7.390 -7.437 -0.047 (0)
H(0) 1.631e-27 H(0) 1.632e-27
H2 8.157e-28 8.178e-28 -27.088 -27.087 0.001 28.61 H2 8.158e-28 8.178e-28 -27.088 -27.087 0.001 28.61
O(0) 1.243e-38 O(0) 1.243e-38
O2 6.215e-39 6.231e-39 -38.207 -38.205 0.001 30.40 O2 6.214e-39 6.230e-39 -38.207 -38.205 0.001 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -187,7 +187,7 @@ 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
Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.659e-03 Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.659e-03
CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02 CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -200,19 +200,19 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.059 Charge balance pH = 6.059 Charge balance
pe = -0.543 Adjusted to redox equilibrium pe = 11.993 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1702 Specific Conductance (uS/cm, 25 oC) = 1702
Density (g/cm3) = 0.99887 Density (g/cm3) = 0.99887
Volume (L) = 1.00687 Volume (L) = 1.00686
Activity of water = 0.999 Activity of water = 0.999
Ionic strength = 2.921e-02 Ionic strength = 2.921e-02
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 2.118e-02 Total alkalinity (eq/kg) = 2.118e-02
Total CO2 (mol/kg) = 5.443e-02 Total CO2 (mol/kg) = 5.443e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.066e-13 Electrical balance (eq) = 1.688e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 10
Total H = 1.110200e+02 Total H = 1.110200e+02
Total O = 5.562944e+01 Total O = 5.562944e+01
@ -222,37 +222,37 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 9.966e-07 8.722e-07 -6.001 -6.059 -0.058 0.00 H+ 9.966e-07 8.722e-07 -6.001 -6.059 -0.058 0.00
OH- 1.357e-08 1.148e-08 -7.867 -7.940 -0.073 -3.90 OH- 1.371e-08 1.159e-08 -7.863 -7.936 -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) 6.051e-22 C(-4) 0.000e+00
CH4 6.051e-22 6.091e-22 -21.218 -21.215 0.003 32.22 CH4 0.000e+00 0.000e+00 -121.503 -121.501 0.003 32.22
C(4) 5.443e-02 C(4) 5.443e-02
CO2 3.326e-02 3.348e-02 -1.478 -1.475 0.003 30.26 CO2 3.326e-02 3.348e-02 -1.478 -1.475 0.003 30.26
HCO3- 1.989e-02 1.705e-02 -1.701 -1.768 -0.067 24.78 HCO3- 1.989e-02 1.705e-02 -1.701 -1.768 -0.067 24.83
CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.80 CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77
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
CO3-2 1.698e-06 9.170e-07 -5.770 -6.038 -0.268 -3.44 CO3-2 1.698e-06 9.170e-07 -5.770 -6.038 -0.268 -3.80
Ca 1.059e-02 Ca 1.059e-02
Ca+2 9.313e-03 5.031e-03 -2.031 -2.298 -0.267 -17.11 Ca+2 9.313e-03 5.031e-03 -2.031 -2.298 -0.267 -17.74
CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.80 CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77
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+ 1.111e-09 9.562e-10 -8.954 -9.019 -0.065 (0) CaOH+ 1.123e-09 9.562e-10 -8.949 -9.019 -0.070 (0)
H(0) 1.304e-14 H(0) 1.107e-39
H2 6.520e-15 6.564e-15 -14.186 -14.183 0.003 28.61 H2 5.533e-40 5.570e-40 -39.257 -39.254 0.003 28.61
O(0) 0.000e+00 O(0) 2.664e-14
O2 0.000e+00 0.000e+00 -64.018 -64.015 0.003 30.40 O2 1.332e-14 1.341e-14 -13.876 -13.873 0.003 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
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) -18.37 -21.22 -2.84 CH4 CH4(g) -118.66 -121.50 -2.84 CH4
CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995.
H2(g) -11.08 -14.18 -3.10 H2 H2(g) -36.15 -39.25 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -61.12 -64.02 -2.89 O2 O2(g) -10.98 -13.87 -2.89 O2
------------------ ------------------
@ -8413,6 +8413,6 @@ Misc 1: 4.8032e-03
Misc 2: 8.5786e-01 Misc 2: 8.5786e-01
------------------------------ ------------------------------
End of Run after 0.69 Seconds. End of Run after 0.75 Seconds.
------------------------------ ------------------------------

41
ex11.out
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@ -57,19 +57,19 @@ Initial solution 0. CaCl2
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.997 Charge balance pH = 6.995 Charge balance
pe = 13.630 Equilibrium with O2(g) pe = 13.632 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 155 Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99710 Density (g/cm3) = 0.99710
Volume (L) = 1.00299 Volume (L) = 1.00298
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.800e-03 Ionic strength = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.147e-20 Total alkalinity (eq/kg) = 6.993e-20
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 4.685e-18 Electrical balance (eq) = 4.519e-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
@ -80,14 +80,14 @@ Initial solution 0. CaCl2
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+ 1.052e-07 1.007e-07 -6.978 -6.997 -0.019 0.00 H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00
OH- 1.044e-07 9.954e-08 -6.981 -7.002 -0.021 -4.07 OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -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
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -17.41 Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10
CaOH+ 8.601e-10 8.214e-10 -9.065 -9.085 -0.020 (0) CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0)
Cl 1.200e-03 Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.07 Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
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 -44.404 -44.404 0.000 28.61
O(0) 5.351e-04 O(0) 5.351e-04
@ -114,19 +114,19 @@ Initial solution 1. Initial solution for column
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.999 Charge balance pH = 6.997 Charge balance
pe = 13.628 Equilibrium with O2(g) pe = 13.630 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 146 Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99711 Density (g/cm3) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.023e-18 Total alkalinity (eq/kg) = -9.234e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -8.409e-17 Electrical balance (eq) = -9.243e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -137,17 +137,18 @@ Initial solution 1. Initial solution for column
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+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 0.00 H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00
OH- 1.040e-07 1.000e-07 -6.983 -7.000 -0.017 -4.08 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 -44.404 -44.404 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 8.93 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
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.45 NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.53
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.620e-04 -3.000 -3.017 -0.017 -1.19 Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.38
NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0)
O(0) 5.351e-04 O(0) 5.351e-04
O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40 O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40
@ -207,6 +208,6 @@ Reading input data for simulation 3.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
------------------------------ ------------------------------
End of Run after 5.42 Seconds. End of Run after 7.73 Seconds.
------------------------------ ------------------------------

18
ex11adv.sel
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@ -75,27 +75,27 @@
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73 6.668225221729e-05 1.197519877322e-03 1.024937206103e-03 5.419027083052e-05 1.837500000000e+00 73 6.668225222801e-05 1.197519877321e-03 1.024937206827e-03 5.419027046048e-05 1.837500000000e+00
74 5.053198367330e-05 1.197971659937e-03 7.350507104067e-04 2.072086529544e-04 1.862500000000e+00 74 5.053198367582e-05 1.197971659937e-03 7.350507107303e-04 2.072086527883e-04 1.862500000000e+00
75 3.879701357511e-05 1.198343349753e-03 5.356918142340e-04 3.127555860919e-04 1.887500000000e+00 75 3.879701357350e-05 1.198343349752e-03 5.356918142845e-04 3.127555860648e-04 1.887500000000e+00
76 3.007678322977e-05 1.198648658204e-03 4.021188008625e-04 3.839022079515e-04 1.912500000000e+00 76 3.007678322670e-05 1.198648658204e-03 4.021188008103e-04 3.839022079768e-04 1.912500000000e+00
77 2.344463549782e-05 1.198899057198e-03 3.068522372322e-04 4.348515636334e-04 1.937500000000e+00 77 2.344463549430e-05 1.198899057198e-03 3.068522371389e-04 4.348515636799e-04 1.937500000000e+00
78 1.834047972608e-05 1.199104120994e-03 2.366187848978e-04 4.725203676870e-04 1.962500000000e+00 78 1.834047972256e-05 1.199104120993e-03 2.366187847907e-04 4.725203677407e-04 1.962500000000e+00
79 1.438416333865e-05 1.199271821253e-03 1.838015690119e-04 5.009071338240e-04 1.987500000000e+00 79 1.438416333535e-05 1.199271821252e-03 1.838015689043e-04 5.009071338781e-04 1.987500000000e+00
80 1.130287553011e-05 1.199408780438e-03 1.435541338125e-04 5.225714953283e-04 2.012500000000e+00 80 1.130287552711e-05 1.199408780437e-03 1.435541337109e-04 5.225714953794e-04 2.012500000000e+00
81 8.894854156372e-06 1.199520488471e-03 1.125953626963e-04 5.392548915734e-04 2.037500000000e+00 81 8.894854153711e-06 1.199520488471e-03 1.125953626036e-04 5.392548916201e-04 2.037500000000e+00
82 7.008145852792e-06 1.199611487223e-03 8.861328643235e-05 5.521892838574e-04 2.062500000000e+00 82 7.008145850464e-06 1.199611487222e-03 8.861328634960e-05 5.521892838990e-04 2.062500000000e+00
83 5.526939769593e-06 1.199685527006e-03 6.993373984223e-05 5.622696601941e-04 2.087500000000e+00 83 5.526939767580e-06 1.199685527005e-03 6.993373976949e-05 5.622696602307e-04 2.087500000000e+00
84 4.362237390129e-06 1.199745698858e-03 5.532050332749e-05 5.701586296413e-04 2.112500000000e+00 84 4.362237388404e-06 1.199745698858e-03 5.532050326425e-05 5.701586296731e-04 2.112500000000e+00
85 3.445231626852e-06 1.199794545991e-03 4.384740227429e-05 5.763536830496e-04 2.137500000000e+00 85 3.445231625382e-06 1.199794545990e-03 4.384740221976e-05 5.763536830769e-04 2.137500000000e+00
86 2.722483624555e-06 1.199834157394e-03 3.481279245711e-05 5.812323619602e-04 2.162500000000e+00 86 2.722483623308e-06 1.199834157394e-03 3.481279240958e-05 5.812323619832e-04 2.162500000000e+00
87 2.152343735028e-06 1.199866246233e-03 2.768046315964e-05 5.850835965535e-04 2.187500000000e+00 87 2.152343733976e-06 1.199866246232e-03 2.768046311915e-05 5.850835965731e-04 2.187500000000e+00
88 1.702259902733e-06 1.199892215323e-03 2.203774546837e-05 5.881299973157e-04 2.212500000000e+00 88 1.702259901847e-06 1.199892215323e-03 2.203774543333e-05 5.881299973322e-04 2.212500000000e+00
89 1.346733079217e-06 1.199913211686e-03 1.756522036427e-05 5.905440232793e-04 2.237500000000e+00 89 1.346733078473e-06 1.199913211686e-03 1.756522033457e-05 5.905440232933e-04 2.237500000000e+00
90 1.065752199800e-06 1.199930171882e-03 1.401446579605e-05 5.924598910030e-04 2.262500000000e+00 90 1.065752199178e-06 1.199930171882e-03 1.401446577099e-05 5.924598910148e-04 2.262500000000e+00
91 8.435890601972e-07 1.199943859609e-03 1.119149965109e-05 5.939824556455e-04 2.287500000000e+00 91 8.435890596762e-07 1.199943859609e-03 1.119149962938e-05 5.939824556554e-04 2.287500000000e+00
92 6.678659098233e-07 1.199954896813e-03 8.944331689450e-06 5.951939012015e-04 2.312500000000e+00 92 6.678659093891e-07 1.199954896813e-03 8.944331671077e-06 5.951939012097e-04 2.312500000000e+00
93 5.288312748853e-07 1.199963789378e-03 7.153523681752e-06 5.961588225227e-04 2.337500000000e+00 93 5.288312745244e-07 1.199963789378e-03 7.153523666312e-06 5.961588225295e-04 2.337500000000e+00
94 4.187957416785e-07 1.199970948302e-03 5.724978932706e-06 5.969281126637e-04 2.362500000000e+00 94 4.187957413792e-07 1.199970948301e-03 5.724978919781e-06 5.969281126694e-04 2.362500000000e+00
95 3.316912258346e-07 1.199976707113e-03 4.584400984102e-06 5.975419538958e-04 2.387500000000e+00 95 3.316912255868e-07 1.199976707113e-03 4.584400973310e-06 5.975419539005e-04 2.387500000000e+00
96 2.627259551348e-07 1.199981336185e-03 3.673012869387e-06 5.980321305884e-04 2.412500000000e+00 96 2.627259549300e-07 1.199981336185e-03 3.673012860394e-06 5.980321305923e-04 2.412500000000e+00
97 2.081138875438e-07 1.199985054463e-03 2.944235330920e-06 5.984238253914e-04 2.437500000000e+00 97 2.081138873747e-07 1.199985054462e-03 2.944235323438e-06 5.984238253946e-04 2.437500000000e+00
98 1.648621781033e-07 1.199988039067e-03 2.361099162469e-06 5.987370193303e-04 2.462500000000e+00 98 1.648621779638e-07 1.199988039067e-03 2.361099156253e-06 5.987370193329e-04 2.462500000000e+00
99 1.306040219589e-07 1.199990433149e-03 1.894222608511e-06 5.989875866853e-04 2.487500000000e+00 99 1.306040218440e-07 1.199990433149e-03 1.894222603352e-06 5.989875866874e-04 2.487500000000e+00
100 1.034670379459e-07 1.199992352295e-03 1.520225739707e-06 5.991881536117e-04 2.512500000000e+00 100 1.034670378514e-07 1.199992352295e-03 1.520225735430e-06 5.991881536133e-04 2.512500000000e+00

2
ex12.out
View File

@ -53,6 +53,6 @@ Reading input data for simulation 1.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
------------------------------ ------------------------------
End of Run after 1.96 Seconds. End of Run after 2.72 Seconds.
------------------------------ ------------------------------

120
ex12.sel
View File

@ -62,63 +62,63 @@
19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 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
0.166666 2.173421535788e+01 2.173421535523e+01 2.265784641841e+00 2.269804797032e+01 0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837555e+00 2.269804797032e+01
0.499999 1.732877881413e+01 1.732877880856e+01 6.671221183719e+00 2.011807085409e+01 0.499999 1.732877881413e+01 1.732819001087e+01 6.671809981454e+00 2.011807085411e+01
0.833333 1.328084086748e+01 1.328084086143e+01 1.071915912763e+01 1.760856603200e+01 0.833333 1.328084086748e+01 1.327978568452e+01 1.072021430460e+01 1.760856603201e+01
1.16667 9.764795286473e+00 9.764795281334e+00 1.423520470602e+01 1.521227157403e+01 1.16667 9.764795286473e+00 9.763307030562e+00 1.423669295684e+01 1.521227157403e+01
1.5 6.876991640216e+00 6.876991636480e+00 1.712300835045e+01 1.296595961049e+01 1.5 6.876991640216e+00 6.875215357889e+00 1.712478462909e+01 1.296595961048e+01
1.83333 4.633455928133e+00 4.633455925726e+00 1.936654406176e+01 1.089879733961e+01 1.83333 4.633455928133e+00 4.631602980036e+00 1.936839700748e+01 1.089879733960e+01
2.16666 2.983966658034e+00 2.983966656633e+00 2.101603333202e+01 9.031344427772e+00 2.16666 2.983966658034e+00 2.982242889554e+00 2.101775709911e+01 9.031344427758e+00
2.5 1.835677067050e+00 1.835677066307e+00 2.216432292382e+01 7.375229710906e+00 2.5 1.835677067050e+00 1.834226374329e+00 2.216577361581e+01 7.375229710892e+00
2.83333 1.078314727713e+00 1.078314727352e+00 2.292168526435e+01 5.933476222844e+00 2.83333 1.078314727713e+00 1.077198297055e+00 2.292280169465e+01 5.933476222831e+00
3.16666 6.047305557783e-01 6.047305556192e-01 2.339526943761e+01 4.701379781821e+00 3.16666 6.047305557783e-01 6.039382767761e-01 2.339606171644e+01 4.701379781811e+00
3.5 3.237709470080e-01 3.237709469458e-01 2.367622904765e+01 3.667800399955e+00 3.5 3.237709470080e-01 3.232490525503e-01 2.367675094204e+01 3.667800399947e+00
3.83333 1.655104664086e-01 1.655104663888e-01 2.383448952940e+01 2.816701882845e+00 3.83333 1.655104664086e-01 1.651896627897e-01 2.383481033299e+01 2.816701882840e+00
4.16666 8.080257204240e-02 8.080257203916e-02 2.391919742475e+01 2.128773573947e+00 4.16666 8.080257204240e-02 8.061777228930e-02 2.391938222449e+01 2.128773573943e+00
4.5 3.768568646672e-02 3.768568646884e-02 2.396231431113e+01 1.582986272154e+00 4.5 3.768568646672e-02 3.758557520054e-02 2.396241442239e+01 1.582986272151e+00
4.83333 1.679767756894e-02 1.679767757208e-02 2.398320232066e+01 1.157966472263e+00 4.83333 1.679767756894e-02 1.674652868007e-02 2.398325346955e+01 1.157966472261e+00
5.16666 7.158752063679e-03 7.158752066396e-03 2.399284124666e+01 8.331126368302e-01 5.16666 7.158752063679e-03 7.134045497620e-03 2.399286595322e+01 8.331126368287e-01
5.49999 2.918449214332e-03 2.918449216318e-03 2.399708154988e+01 5.894176946330e-01 5.49999 2.918449214332e-03 2.907143227833e-03 2.399709285586e+01 5.894176946317e-01
5.83333 1.138722696040e-03 1.138722697370e-03 2.399886127668e+01 4.099979928623e-01 5.83333 1.138722696040e-03 1.133812458916e-03 2.399886618691e+01 4.099979928610e-01
6.16666 4.254688736287e-04 4.254688744685e-04 2.399957453070e+01 2.803568840130e-01 6.16666 4.254688736287e-04 4.234417516094e-04 2.399957655782e+01 2.803568840115e-01
6.49999 1.523139982618e-04 1.523139987677e-04 2.399984768571e+01 1.884293356575e-01 6.49999 1.523139982618e-04 1.515173747096e-04 2.399984848233e+01 1.884293356558e-01
6.83333 5.227267557720e-05 5.227267586951e-05 2.399994772714e+01 1.244625136586e-01 6.83333 5.227267557720e-05 5.197429139395e-05 2.399994802552e+01 1.244625136568e-01
7.16666 1.720732480116e-05 1.720732496337e-05 2.399998279255e+01 8.078763518550e-02 7.16666 1.720732480116e-05 1.710067670520e-05 2.399998289920e+01 8.078763518345e-02
7.49999 5.436192373459e-06 5.436192459917e-06 2.399999456373e+01 5.153271367857e-02 7.49999 5.436192373459e-06 5.399779934586e-06 2.399999460014e+01 5.153271367641e-02
7.83333 1.649130959657e-06 1.649131003862e-06 2.399999835082e+01 3.231654723820e-02 7.83333 1.649130959657e-06 1.637243309840e-06 2.399999836271e+01 3.231654723603e-02
8.16666 4.806491381349e-07 4.806491597502e-07 2.399999951932e+01 1.995365519989e-02 8.16666 4.806491381349e-07 4.769346821471e-07 2.399999952303e+01 1.995365519780e-02
8.49999 1.346725366297e-07 1.346725466539e-07 2.399999986531e+01 1.218958904341e-02 8.49999 1.346725366297e-07 1.335606126723e-07 2.399999986642e+01 1.218958904147e-02
8.83332 3.634765898121e-08 3.634766327824e-08 2.399999996364e+01 7.477287156792e-03 8.83332 3.634765898121e-08 3.602791823423e-08 2.399999996396e+01 7.477287155023e-03
9.16666 9.688623034758e-09 9.688624762886e-09 2.399999999031e+01 4.798487471579e-03 9.16666 9.688623034758e-09 9.597779740065e-09 2.399999999039e+01 4.798487469932e-03
9.49999 3.521368975345e-09 3.521370001221e-09 2.399999999648e+01 3.529761278079e-03 9.49999 3.521368975345e-09 3.486220156105e-09 2.399999999651e+01 3.529761276500e-03
9.83332 5.266906600210e-09 5.266907914408e-09 2.399999999473e+01 3.350250042338e-03 9.83332 5.266906600210e-09 5.215746665698e-09 2.399999999478e+01 3.350250040814e-03
10.1667 1.826871464229e-08 1.826871723647e-08 2.399999998173e+01 4.187235209478e-03 10.1667 1.826871464229e-08 1.810246236093e-08 2.399999998189e+01 4.187235208024e-03
10.5 6.734356349056e-08 6.734356950809e-08 2.399999993265e+01 6.195716015130e-03 10.5 6.734356349056e-08 6.676736130756e-08 2.399999993322e+01 6.195716013747e-03
10.8333 2.402639314420e-07 2.402639446265e-07 2.399999975972e+01 9.768664014259e-03 10.8333 2.402639314420e-07 2.383343344210e-07 2.399999976165e+01 9.768664012917e-03
11.1667 8.242843018529e-07 8.242843291625e-07 2.399999917570e+01 1.557505013667e-02 11.1667 8.242843018529e-07 8.180891038318e-07 2.399999918189e+01 1.557505013534e-02
11.5 2.716922549622e-06 2.716922603586e-06 2.399999728304e+01 2.462264894765e-02 11.5 2.716922549622e-06 2.697877246438e-06 2.399999730208e+01 2.462264894634e-02
11.8333 8.598959192629e-06 8.598959294736e-06 2.399999140099e+01 3.834165440595e-02 11.8333 8.598959192629e-06 8.542946811720e-06 2.399999145699e+01 3.834165440468e-02
12.1667 2.611819663843e-05 2.611819682375e-05 2.399997388172e+01 5.868305693760e-02 12.1667 2.611819663843e-05 2.596074261954e-05 2.399997403917e+01 5.868305693641e-02
12.5 7.608967015818e-05 7.608967048111e-05 2.399992391020e+01 8.822247450201e-02 12.5 7.608967015818e-05 7.566701713314e-05 2.399992433285e+01 8.822247450093e-02
12.8333 2.124941138159e-04 2.124941143564e-04 2.399978750569e+01 1.302558794738e-01 12.8333 2.124941138159e-04 2.114118443699e-04 2.399978858795e+01 1.302558794728e-01
13.1667 5.685367828663e-04 5.685367837342e-04 2.399943146293e+01 1.888688939345e-01 13.1667 5.685367828663e-04 5.658959578912e-04 2.399943410375e+01 1.888688939336e-01
13.5 1.456506511045e-03 1.456506512378e-03 2.399854349308e+01 2.689568433456e-01 13.5 1.456506511045e-03 1.450373186455e-03 2.399854962640e+01 2.689568433448e-01
13.8333 3.570772369452e-03 3.570772371397e-03 2.399642922706e+01 3.761696764505e-01 13.8333 3.570772369452e-03 3.557230844912e-03 2.399644276858e+01 3.761696764497e-01
14.1667 8.372702446682e-03 8.372702449332e-03 2.399162729676e+01 5.167554989993e-01 14.1667 8.372702446682e-03 8.344318206136e-03 2.399165568100e+01 5.167554989985e-01
14.5 1.876668623423e-02 1.876668623745e-02 2.398123331270e+01 6.972801618699e-01 14.5 1.876668623423e-02 1.871028305844e-02 2.398128971588e+01 6.972801618689e-01
14.8333 4.018855158439e-02 4.018855158745e-02 2.395981144702e+01 9.242091443387e-01 14.8333 4.018855158439e-02 4.008246068967e-02 2.395991753791e+01 9.242091443375e-01
15.1667 8.218587185627e-02 8.218587185703e-02 2.391781412634e+01 1.203352315083e+00 15.1667 8.218587185627e-02 8.199729505439e-02 2.391800270314e+01 1.203352315082e+00
15.5 1.604262488969e-01 1.604262488902e-01 2.383957374884e+01 1.539191520809e+00 15.5 1.604262488969e-01 1.601100284622e-01 2.383988996926e+01 1.539191520807e+00
15.8333 2.987859018573e-01 2.987859018324e-01 2.370121409537e+01 1.934133647612e+00 15.8333 2.987859018573e-01 2.982865096982e-01 2.370171348749e+01 1.934133647610e+00
16.1667 5.307585250720e-01 5.307585250088e-01 2.346924147163e+01 2.387754908518e+00 16.1667 5.307585250720e-01 5.300169112808e-01 2.346998308535e+01 2.387754908516e+00
16.5 8.989956902916e-01 8.989956901566e-01 2.310100430593e+01 2.896121734265e+00 16.5 8.989956902916e-01 8.979611507920e-01 2.310203884529e+01 2.896121734262e+00
16.8333 1.451582042996e+00 1.451582042740e+00 2.254841795284e+01 3.451285434100e+00 16.8333 1.451582042996e+00 1.450226361435e+00 2.254977363415e+01 3.451285434097e+00
17.1666 2.233972730862e+00 2.233972730426e+00 2.176602726477e+01 4.041047732558e+00 17.1666 2.233972730862e+00 2.232300602858e+00 2.176769939235e+01 4.041047732556e+00
17.5 3.276610346604e+00 3.276610345932e+00 2.072338964908e+01 4.649079608372e+00 17.5 3.276610346604e+00 3.274658958315e+00 2.072534103672e+01 4.649079608372e+00
17.8333 4.580032365347e+00 4.580032364419e+00 1.941996763068e+01 5.255445898748e+00 17.8333 4.580032365347e+00 4.577856581102e+00 1.942214341403e+01 5.255445898750e+00
18.1666 6.101263069883e+00 6.101263068745e+00 1.789873692676e+01 5.837544906615e+00 18.1666 6.101263069883e+00 6.098911107783e+00 1.790108888776e+01 5.837544906620e+00
18.5 7.746550873541e+00 7.746550872326e+00 1.625344912390e+01 6.371420572369e+00 18.5 7.746550873541e+00 7.744044086566e+00 1.625595590971e+01 6.371420572377e+00
18.8333 9.375124349924e+00 9.375124348824e+00 1.462487564836e+01 6.833351769752e+00 18.8333 9.375124349924e+00 9.372456106620e+00 1.462754389061e+01 6.833351769762e+00
19.1666 1.081616435699e+01 1.081616435618e+01 1.318383564202e+01 7.201577340298e+00 19.1666 1.081616435699e+01 1.081332243661e+01 1.318667756165e+01 7.201577340309e+00
19.5 1.189711477283e+01 1.189711477237e+01 1.210288522671e+01 7.457984760690e+00 19.5 1.189711477283e+01 1.189411416970e+01 1.210588582944e+01 7.457984760702e+00
19.8333 1.247718192302e+01 1.247718192280e+01 1.152281807678e+01 7.589581188868e+00 19.8333 1.247718192302e+01 1.247408415259e+01 1.152591584704e+01 7.589581188880e+00

20
ex12a.out
View File

@ -155,17 +155,17 @@ WARNING: No dispersivities were read; disp = 0 assumed.
------------------------- ------------------------- ------------------------- -------------------------
Distance 20-cell 60-cell 20-cell 60-cell Distance 20-cell 60-cell 20-cell 60-cell
5.0000e-01 4.3817e-06 9.0009e-08 5.0636e-04 3.9397e-05 5.0000e-01 4.3817e-06 9.0009e-08 5.0683e-04 3.9986e-05
1.5000e+00 1.7304e-05 1.0407e-06 5.1077e-04 5.5286e-05 1.5000e+00 1.7304e-05 1.0407e-06 5.1271e-04 5.7063e-05
2.5000e+00 3.5613e-05 3.2028e-06 9.0486e-05 1.4725e-05 2.5000e+00 3.5613e-05 3.2028e-06 9.1860e-05 1.6175e-05
3.5000e+00 4.9599e-05 5.2170e-06 -3.7312e-05 -3.8884e-06 3.5000e+00 4.9599e-05 5.2170e-06 -3.6825e-05 -3.3665e-06
4.5000e+00 5.0063e-05 5.6393e-06 -1.9794e-05 -2.5770e-06 4.5000e+00 5.0063e-05 5.6393e-06 -1.9684e-05 -2.4769e-06
5.5000e+00 3.8208e-05 4.4560e-06 -4.0684e-06 -5.0253e-07 5.5000e+00 3.8208e-05 4.4560e-06 -4.0513e-06 -4.9123e-07
6.5000e+00 2.2627e-05 2.6979e-06 -4.8926e-07 -4.8938e-08 6.5000e+00 2.2627e-05 2.6979e-06 -4.8731e-07 -4.8141e-08
7.5000e+00 1.0547e-05 1.2626e-06 -3.9174e-08 -2.7009e-09 7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09
8.5000e+00 3.8231e-06 2.9867e-07 -2.2318e-09 -9.0095e-11 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
------------------------------ ------------------------------
End of Run after 1.72 Seconds. End of Run after 2.29 Seconds.
------------------------------ ------------------------------

160
ex12a.sel
View File

@ -19,26 +19,26 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 1.686181418415e+01 1.686181417822e+01 7.138185813358e+00 2.011377529315e+01 4.381717890634e-06 5.063555492924e-04 0.5 1.686181418415e+01 1.686133609177e+01 7.138663899863e+00 2.011377529320e+01 4.381717844667e-06 5.068336357409e-04
1.5 6.421492325960e+00 6.421492322352e+00 1.757850766418e+01 1.294968671937e+01 1.730376479399e-05 5.107740063679e-04 1.5 6.421492325960e+00 6.419558988179e+00 1.758044099842e+01 1.294968671941e+01 1.730376475936e-05 5.127073405408e-04
2.5 1.759908541854e+00 1.759908541134e+00 2.224009144904e+01 7.342808261282e+00 3.561257293949e-05 9.048618023511e-05 2.5 1.759908541854e+00 1.758534659752e+00 2.224146533045e+01 7.342808261286e+00 3.561257293500e-05 9.186006161718e-05
3.5 3.571924631562e-01 3.571924630798e-01 2.364280753168e+01 3.623408283676e+00 4.959925524422e-05 -3.731211480687e-05 3.5 3.571924631562e-01 3.567054178236e-01 2.364329457694e+01 3.623408283675e+00 4.959925524517e-05 -3.682506955067e-05
4.5 5.490209781370e-02 5.490209780975e-02 2.394509789995e+01 1.538555967128e+00 5.006313596799e-05 -1.979377799974e-05 4.5 5.490209781370e-02 5.479279662294e-02 2.394520720113e+01 1.538555967128e+00 5.006313596866e-05 -1.968447681294e-05
5.5 6.484238380348e-03 6.484238380292e-03 2.399351576086e+01 5.556625533108e-01 3.820767165765e-05 -4.068366377908e-06 5.5 6.484238380348e-03 6.467124486864e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484481e-06
6.5 5.926340095484e-04 5.926340095851e-04 2.399940736583e+01 1.684990632467e-01 2.262672987214e-05 -4.892607723599e-07 6.5 5.926340095484e-04 5.906785139680e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767427e-07
7.5 4.190926756604e-05 4.190926757943e-05 2.399995809077e+01 4.224784404202e-02 1.054699173426e-05 -3.917410594668e-08 7.5 4.190926756604e-05 4.174299653746e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783490471e-08
8.5 2.276345750780e-06 2.276345752617e-06 2.399999772374e+01 8.664946370890e-03 3.823149392512e-06 -2.231771728669e-09 8.5 2.276345750780e-06 2.265781715797e-06 2.399999773431e+01 8.664946370886e-03 3.823149392516e-06 -2.221207691848e-09
9.5 1.396593677778e-07 1.396593678755e-07 2.399999986043e+01 2.055609847092e-03 9.5 1.396593677778e-07 1.389123928101e-07 2.399999986119e+01 2.055609847091e-03
10.5 1.138869021831e-06 1.138869022584e-06 2.399999886122e+01 4.374443607422e-03 10.5 1.138869021831e-06 1.133447609147e-06 2.399999886665e+01 4.374443607422e-03
11.5 2.090811414205e-05 2.090811414867e-05 2.399997909195e+01 2.044715368546e-02 11.5 2.090811414205e-05 2.082226930773e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795282278e-04 2.951795282479e-04 2.399970482045e+01 7.995922685932e-02 12.5 2.951795282278e-04 2.941575641835e-04 2.399970584241e+01 7.995922685932e-02
13.5 3.221164570742e-03 3.221164570781e-03 2.399677883514e+01 2.567109777338e-01 13.5 3.221164570742e-03 3.212049565132e-03 2.399678795014e+01 2.567109777338e-01
14.5 2.715473190226e-02 2.715473190180e-02 2.397284526716e+01 6.850286499837e-01 14.5 2.715473190226e-02 2.709461903621e-02 2.397290538002e+01 6.850286499837e-01
15.5 1.753541123879e-01 1.753541123732e-01 2.382464588546e+01 1.533872870595e+00 15.5 1.753541123879e-01 1.750694114097e-01 2.382493058642e+01 1.533872870595e+00
16.5 8.525032220200e-01 8.525032218839e-01 2.314749677424e+01 2.902126148035e+00 16.5 8.525032220200e-01 8.515834471020e-01 2.314841654903e+01 2.902126148036e+00
17.5 3.032149931402e+00 3.032149930756e+00 2.096785006414e+01 4.663139220082e+00 17.5 3.032149931402e+00 3.030261194913e+00 2.096973880001e+01 4.663139220088e+00
18.5 7.550952821146e+00 7.550952819907e+00 1.644904717618e+01 6.385483516896e+00 18.5 7.550952821146e+00 7.548456392614e+00 1.645154360353e+01 6.385483516912e+00
19.5 1.235834674495e+01 1.235834674475e+01 1.164165325490e+01 7.468268986428e+00 19.5 1.235834674495e+01 1.235529368930e+01 1.164470631042e+01 7.468268986450e+00
dist_x temp dist_x temp
-99 0.000000000000e+00 -99 0.000000000000e+00
-99 0.000000000000e+00 -99 0.000000000000e+00
@ -103,65 +103,65 @@
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 2.173421305916e+01 2.173421305651e+01 2.265786940566e+00 2.269804666230e+01 0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136454e+00 2.269804666230e+01
0.5 1.732877230198e+01 1.732877229641e+01 6.671227695874e+00 2.011806700215e+01 9.000888935226e-08 3.939743110815e-05 0.5 1.732877230198e+01 1.732818349805e+01 6.671816494272e+00 2.011806700217e+01 9.000887544325e-08 3.998622946740e-05
0.833333 1.328083118787e+01 1.328083118183e+01 1.071916880723e+01 1.760855984591e+01 0.833333 1.328083118787e+01 1.327977600372e+01 1.072022398539e+01 1.760855984592e+01
1.16667 9.764783869793e+00 9.764783864657e+00 1.423521612269e+01 1.521226338234e+01 1.16667 9.764783869793e+00 9.763295612528e+00 1.423670437488e+01 1.521226338234e+01
1.5 6.876979954453e+00 6.876979950719e+00 1.712302003621e+01 1.296594983167e+01 1.040652499302e-06 5.528637800084e-05 1.5 6.876979954453e+00 6.875203671250e+00 1.712479631573e+01 1.296594983166e+01 1.040652503771e-06 5.706265747057e-05
1.83333 4.633445178532e+00 4.633445176126e+00 1.936655481135e+01 1.089878644679e+01 1.83333 4.633445178532e+00 4.631592230606e+00 1.936840775691e+01 1.089878644678e+01
2.16667 2.983957613764e+00 2.983957612365e+00 2.101604237628e+01 9.031332911141e+00 2.16667 2.983957613764e+00 2.982233846694e+00 2.101776614197e+01 9.031332911127e+00
2.5 1.835670035272e+00 1.835670034529e+00 2.216432995560e+01 7.375218041919e+00 3.202792302644e-06 1.472468684012e-05 2.5 1.835670035272e+00 1.834219344965e+00 2.216578064517e+01 7.375218041904e+00 3.202792317095e-06 1.617537640468e-05
2.83333 1.078309641703e+00 1.078309641343e+00 2.292169035036e+01 5.933464823767e+00 2.83333 1.078309641703e+00 1.077193213963e+00 2.292280677774e+01 5.933464823754e+00
3.16667 6.047271172834e-01 6.047271171246e-01 2.339527287610e+01 4.701369003157e+00 3.16667 6.047271172834e-01 6.039348411755e-01 2.339606515204e+01 4.701369003147e+00
3.5 3.237687663205e-01 3.237687662585e-01 2.367623122834e+01 3.667790507030e+00 5.217031890813e-06 -3.888417985572e-06 3.5 3.237687663205e-01 3.232468743552e-01 2.367675312023e+01 3.667790507022e+00 5.217031898449e-06 -3.366526082222e-06
3.83333 1.655091653734e-01 1.655091653538e-01 2.383449083044e+01 2.816693051605e+00 3.83333 1.655091653734e-01 1.651883636707e-01 2.383481163211e+01 2.816693051599e+00
4.16667 8.080184009388e-02 8.080184009069e-02 2.391919815669e+01 2.128765894912e+00 4.16667 8.080184009388e-02 8.061704167871e-02 2.391938295510e+01 2.128765894909e+00
4.5 3.768529738011e-02 3.768529738226e-02 2.396231470021e+01 1.582979760725e+00 5.639342371682e-06 -2.576977572255e-06 4.5 3.768529738011e-02 3.758518697206e-02 2.396241481061e+01 1.582979760722e+00 5.639342374337e-06 -2.476867162061e-06
4.83333 1.679748179371e-02 1.679748179686e-02 2.398320251643e+01 1.157961083144e+00 4.83333 1.679748179371e-02 1.674633341452e-02 2.398325366481e+01 1.157961083142e+00
5.16667 7.158658672534e-03 7.158658675254e-03 2.399284134005e+01 8.331082803359e-01 5.16667 7.158658672534e-03 7.133952388493e-03 2.399286604633e+01 8.331082803343e-01
5.5 2.918406916536e-03 2.918406918524e-03 2.399708159218e+01 5.894142528792e-01 4.455972089218e-06 -5.025349161402e-07 5.5 2.918406916536e-03 2.907101076095e-03 2.399709289802e+01 5.894142528778e-01 4.455972090610e-06 -4.912290737113e-07
5.83333 1.138704483513e-03 1.138704484844e-03 2.399886129488e+01 4.099953343116e-01 5.83333 1.138704483513e-03 1.133794317456e-03 2.399886620505e+01 4.099953343101e-01
6.16667 4.254614091982e-04 4.254614100382e-04 2.399957453816e+01 2.803548753978e-01 6.16667 4.254614091982e-04 4.234343197647e-04 2.399957656525e+01 2.803548753962e-01
6.5 1.523110828883e-04 1.523110833943e-04 2.399984768863e+01 1.884278508359e-01 2.697942282984e-06 -4.893784616902e-08 6.5 1.523110828883e-04 1.515144734531e-04 2.399984848524e+01 1.884278508342e-01 2.697942284683e-06 -4.814123622781e-08
6.83333 5.227158933236e-05 5.227158962467e-05 2.399994772822e+01 1.244614394111e-01 6.83333 5.227158933236e-05 5.197321094024e-05 2.399994802660e+01 1.244614394092e-01
7.16667 1.720693831522e-05 1.720693847743e-05 2.399998279294e+01 8.078687428985e-02 7.16667 1.720693831522e-05 1.710029247319e-05 2.399998289958e+01 8.078687428779e-02
7.5 5.436060934909e-06 5.436061021364e-06 2.399999456386e+01 5.153218579106e-02 1.262649985227e-06 -2.700899388607e-09 7.5 5.436060934909e-06 5.399649329740e-06 2.399999460027e+01 5.153218578890e-02 1.262649987387e-06 -2.664487696983e-09
7.83333 1.649088195275e-06 1.649088239478e-06 2.399999835086e+01 3.231618817632e-02 7.83333 1.649088195275e-06 1.637200838983e-06 2.399999836275e+01 3.231618817415e-02
8.16667 4.806358157844e-07 4.806358373990e-07 2.399999951933e+01 1.995341519605e-02 8.16667 4.806358157844e-07 4.769214582981e-07 2.399999952305e+01 1.995341519396e-02
8.5 1.346685590700e-07 1.346685690939e-07 2.399999986531e+01 1.218943044883e-02 2.986653145739e-07 -9.009454514519e-11 8.5 1.346685590700e-07 1.335566666644e-07 2.399999986642e+01 1.218943044689e-02 2.986653165130e-07 -8.898264271568e-11
8.83333 3.634651793240e-08 3.634652222929e-08 2.399999996364e+01 7.477181955867e-03 8.83333 3.634651793240e-08 3.602678686559e-08 2.399999996396e+01 7.477181954097e-03
9.16667 9.688299803978e-09 9.688301532045e-09 2.399999999030e+01 4.798414843919e-03 9.16667 9.688299803978e-09 9.597459443197e-09 2.399999999040e+01 4.798414842272e-03
9.5 3.521245209155e-09 3.521246234985e-09 2.399999999647e+01 3.529705336617e-03 9.5 3.521245209155e-09 3.486097589011e-09 2.399999999651e+01 3.529705335038e-03
9.83333 5.266729325119e-09 5.266730639245e-09 2.399999999473e+01 3.350197792357e-03 9.83333 5.266729325119e-09 5.215571061578e-09 2.399999999478e+01 3.350197790832e-03
10.1667 1.826814042878e-08 1.826814302281e-08 2.399999998173e+01 4.187174719459e-03 10.1667 1.826814042878e-08 1.810189319862e-08 2.399999998189e+01 4.187174718005e-03
10.5 6.734157441183e-08 6.734158042895e-08 2.399999993265e+01 6.195634766519e-03 10.5 6.734157441183e-08 6.676538861848e-08 2.399999993323e+01 6.195634765136e-03
10.8333 2.402572726136e-07 2.402572857970e-07 2.399999975973e+01 9.768547401637e-03 10.8333 2.402572726136e-07 2.383277268952e-07 2.399999976166e+01 9.768547400294e-03
11.1667 8.242629300769e-07 8.242629573832e-07 2.399999917571e+01 1.557488011882e-02 11.1667 8.242629300769e-07 8.180678854826e-07 2.399999918191e+01 1.557488011749e-02
11.5 2.716856871595e-06 2.716856925550e-06 2.399999728310e+01 2.462240289906e-02 11.5 2.716856871595e-06 2.697812005999e-06 2.399999730215e+01 2.462240289774e-02
11.8333 8.598766106045e-06 8.598766208127e-06 2.399999140117e+01 3.834130428025e-02 11.8333 8.598766106045e-06 8.542754913791e-06 2.399999145719e+01 3.834130427899e-02
12.1667 2.611765408526e-05 2.611765427051e-05 2.399997388225e+01 5.868256892109e-02 12.1667 2.611765408526e-05 2.596020313725e-05 2.399997403971e+01 5.868256891991e-02
12.5 7.608821445992e-05 7.608821478268e-05 2.399992391165e+01 8.822180939210e-02 12.5 7.608821445992e-05 7.566556896872e-05 2.399992433429e+01 8.822180939102e-02
12.8333 2.124903882618e-04 2.124903888018e-04 2.399978750941e+01 1.302549940497e-01 12.8333 2.124903882618e-04 2.114081363374e-04 2.399978859166e+01 1.302549940487e-01
13.1667 5.685276979853e-04 5.685276988521e-04 2.399943147201e+01 1.888677435760e-01 13.1667 5.685276979853e-04 5.658869115669e-04 2.399943411280e+01 1.888677435751e-01
13.5 1.456485427866e-03 1.456485429197e-03 2.399854351416e+01 2.689553860820e-01 13.5 1.456485427866e-03 1.450352183380e-03 2.399854964740e+01 2.689553860812e-01
13.8333 3.570725867122e-03 3.570725869063e-03 2.399642927355e+01 3.761678784769e-01 13.8333 3.570725867122e-03 3.557184499311e-03 2.399644281492e+01 3.761678784761e-01
14.1667 8.372605102191e-03 8.372605104830e-03 2.399162739410e+01 5.167533414733e-01 14.1667 8.372605102191e-03 8.344221149602e-03 2.399165577806e+01 5.167533414725e-01
14.5 1.876649314861e-02 1.876649315182e-02 2.398123350579e+01 6.972776485204e-01 14.5 1.876649314861e-02 1.871009046794e-02 2.398128990847e+01 6.972776485195e-01
14.8333 4.018818934234e-02 4.018818934538e-02 2.395981180926e+01 9.242063091066e-01 14.8333 4.018818934234e-02 4.008209924102e-02 2.395991789936e+01 9.242063091054e-01
15.1667 8.218523044497e-02 8.218523044567e-02 2.391781476775e+01 1.203349228728e+00 15.1667 8.218523044497e-02 8.199665482203e-02 2.391800334337e+01 1.203349228726e+00
15.5 1.604251797020e-01 1.604251796952e-01 2.383957481803e+01 1.539188295218e+00 15.5 1.604251797020e-01 1.601089608817e-01 2.383989103684e+01 1.539188295216e+00
15.8333 2.987842293055e-01 2.987842292804e-01 2.370121576792e+01 1.934130436525e+00 15.8333 2.987842293055e-01 2.982848391674e-01 2.370171515802e+01 1.934130436523e+00
16.1667 5.307560799548e-01 5.307560798914e-01 2.346924391675e+01 2.387751903538e+00 16.1667 5.307560799548e-01 5.300144684538e-01 2.346998552818e+01 2.387751903536e+00
16.5 8.989923689458e-01 8.989923688104e-01 2.310100762727e+01 2.896119155485e+00 16.5 8.989923689458e-01 8.979578317650e-01 2.310204216431e+01 2.896119155482e+00
16.8333 1.451577886835e+00 1.451577886579e+00 2.254842210900e+01 3.451283515301e+00 16.8333 1.451577886835e+00 1.450222207339e+00 2.254977778824e+01 3.451283515299e+00
17.1667 2.233968006579e+00 2.233968006143e+00 2.176603198905e+01 4.041046701768e+00 17.1667 2.233968006579e+00 2.232295880160e+00 2.176770411505e+01 4.041046701767e+00
17.5 3.276605594066e+00 3.276605593394e+00 2.072339440162e+01 4.649079665424e+00 17.5 3.276605594066e+00 3.274654206808e+00 2.072534578822e+01 4.649079665424e+00
17.8333 4.580028376255e+00 4.580028375326e+00 1.941997161977e+01 5.255447192234e+00 17.8333 4.580028376255e+00 4.577852592580e+00 1.942214740255e+01 5.255447192236e+00
18.1667 6.101260773083e+00 6.101260771944e+00 1.789873922356e+01 5.837547513109e+00 18.1667 6.101260773083e+00 6.098908811257e+00 1.790109118429e+01 5.837547513114e+00
18.5 7.746551133353e+00 7.746551132136e+00 1.625344886408e+01 6.371424480893e+00 18.5 7.746551133353e+00 7.744044346443e+00 1.625595564983e+01 6.371424480901e+00
18.8333 9.375127722697e+00 9.375127721595e+00 1.462487227558e+01 6.833356874057e+00 18.8333 9.375127722697e+00 9.372459479177e+00 1.462754051806e+01 6.833356874068e+00
19.1667 1.081617088116e+01 1.081617088034e+01 1.318382911786e+01 7.201583440716e+00 19.1667 1.081617088116e+01 1.081332896011e+01 1.318667103815e+01 7.201583440728e+00
19.5 1.189712387179e+01 1.189712387132e+01 1.210287612775e+01 7.457991576070e+00 19.5 1.189712387179e+01 1.189412326746e+01 1.210587673167e+01 7.457991576082e+00
19.8333 1.247719247117e+01 1.247719247095e+01 1.152280752863e+01 7.589588377757e+00 19.8333 1.247719247117e+01 1.247409469918e+01 1.152590530045e+01 7.589588377770e+00
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
-99 25.000 0.0000e+00 0.0000e+00 0.0000e+00 -99 25.000 0.0000e+00 0.0000e+00 0.0000e+00

41
ex13a.out
View File

@ -60,7 +60,7 @@ Initial solution 0.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.500e-03 Ionic strength = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.099e-10 Total alkalinity (eq/kg) = 1.549e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
@ -75,17 +75,18 @@ Initial solution 0.
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- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
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 -44.394 -44.394 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 29.46 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04 O(0) 5.110e-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
@ -95,7 +96,7 @@ O(0) 5.110e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.62 -6.04 1.58 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.
@ -144,11 +145,11 @@ Initial solution 1.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -159,15 +160,15 @@ Initial solution 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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -229,13 +230,13 @@ X 1.000e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -244,22 +245,22 @@ X 1.000e-03 mol
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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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 18.02 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16 N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -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 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -330,6 +331,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end -end
END END
------------------------------ ------------------------------
End of Run after 0.27 Seconds. End of Run after 0.47 Seconds.
------------------------------ ------------------------------

41
ex13ac.out
View File

@ -60,7 +60,7 @@ Initial solution 0.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.500e-03 Ionic strength = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.099e-10 Total alkalinity (eq/kg) = 1.549e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
@ -75,17 +75,18 @@ Initial solution 0.
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- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
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 -44.394 -44.394 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 29.46 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04 O(0) 5.110e-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
@ -95,7 +96,7 @@ O(0) 5.110e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.62 -6.04 1.58 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.
@ -144,11 +145,11 @@ Initial solution 1.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -159,15 +160,15 @@ Initial solution 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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -229,13 +230,13 @@ X 1.000e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -244,22 +245,22 @@ X 1.000e-03 mol
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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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 18.02 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16 N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -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 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -841,6 +842,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end -end
END END
------------------------------ ------------------------------
End of Run after 0.75 Seconds. End of Run after 1.17 Seconds.
------------------------------ ------------------------------

41
ex13b.out
View File

@ -60,7 +60,7 @@ Initial solution 0.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.500e-03 Ionic strength = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.099e-10 Total alkalinity (eq/kg) = 1.549e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
@ -75,17 +75,18 @@ Initial solution 0.
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- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
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 -44.394 -44.394 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 29.46 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04 O(0) 5.110e-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
@ -95,7 +96,7 @@ O(0) 5.110e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.62 -6.04 1.58 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.
@ -144,11 +145,11 @@ Initial solution 1.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -159,15 +160,15 @@ Initial solution 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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -229,13 +230,13 @@ X 1.000e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -244,22 +245,22 @@ X 1.000e-03 mol
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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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 18.02 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16 N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -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 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -450,6 +451,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end -end
END END
------------------------------ ------------------------------
End of Run after 0.26 Seconds. End of Run after 0.39 Seconds.
------------------------------ ------------------------------

41
ex13c.out
View File

@ -60,7 +60,7 @@ Initial solution 0.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.500e-03 Ionic strength = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.099e-10 Total alkalinity (eq/kg) = 1.549e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
@ -75,17 +75,18 @@ Initial solution 0.
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- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
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 -44.394 -44.394 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 29.46 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04 O(0) 5.110e-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
@ -95,7 +96,7 @@ O(0) 5.110e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.62 -6.04 1.58 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.
@ -144,11 +145,11 @@ Initial solution 1.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -159,15 +160,15 @@ Initial solution 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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -229,13 +230,13 @@ X 1.000e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.186e-10 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.186e-10 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -244,22 +245,22 @@ X 1.000e-03 mol
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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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 -44.394 -44.394 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 8.93 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 18.02 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16 N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -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 29.45 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53
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
@ -770,6 +771,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end -end
END END
------------------------------ ------------------------------
End of Run after 0.51 Seconds. End of Run after 0.69 Seconds.
------------------------------ ------------------------------

505
ex14.out
View File

@ -87,20 +87,20 @@ Initial solution 1. Brine
pH = 5.713 pH = 5.713
pe = 14.962 Equilibrium with O2(g) pe = 14.962 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 465916 Specific Conductance (uS/cm, 25 oC) = 485621
Density (g/cm3) = 1.21325 Density (g/cm3) = 1.21497
Volume (L) = 1.14026 Volume (L) = 1.13864
Activity of water = 0.785 Activity of water = 0.785
Ionic strength = 7.268e+00 Ionic strength = 7.268e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.831e-03 Total alkalinity (eq/kg) = 3.842e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.091e-14 Electrical balance (eq) = -2.531e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11 Iterations = 11
Total H = 1.110163e+02 Total H = 1.110163e+02
Total O = 5.553696e+01 Total O = 5.553698e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -108,78 +108,79 @@ 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- 8.790e-09 4.061e-09 -8.056 -8.391 -0.335 10.16 OH- 8.878e-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 1.373e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.667e-12 4.621e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) HAsO4-2 8.521e-12 7.775e-09 -11.070 -8.109 2.960 (0)
AsO4-3 2.778e-21 1.270e-14 -20.556 -13.896 6.660 (0) AsO4-3 2.775e-21 1.270e-14 -20.557 -13.896 6.661 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.682 -143.956 0.727 32.22 CH4 0.000e+00 0.000e+00 -144.725 -143.999 0.727 32.22
C(4) 3.960e-03 C(4) 3.960e-03
CaHCO3+ 1.865e-03 1.130e-03 -2.729 -2.947 -0.218 12.19 CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08
MgHCO3+ 1.527e-03 7.605e-04 -2.816 -3.119 -0.303 7.99 MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01
NaHCO3 2.206e-04 1.176e-03 -3.656 -2.930 0.727 29.13 NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41
HCO3- 2.156e-04 1.247e-04 -3.666 -3.904 -0.238 43.14 HCO3- 1.953e-04 1.129e-04 -3.709 -3.947 -0.238 54.45
CO2 1.298e-04 6.918e-04 -3.887 -3.160 0.727 30.26 CO2 1.175e-04 6.266e-04 -3.930 -3.203 0.727 30.26
NaCO3- 9.171e-07 5.304e-07 -6.038 -6.275 -0.238 36.72 CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60
CaCO3 6.758e-07 3.602e-06 -6.170 -5.443 0.727 -14.60 MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09
MgCO3 2.818e-07 1.502e-06 -6.550 -5.823 0.727 -17.09 NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09
CO3-2 2.698e-08 3.019e-09 -7.569 -8.520 -0.951 9.35 CO3-2 2.444e-08 2.735e-09 -7.612 -8.563 -0.951 17.09
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.71 Ca+2 4.631e-01 7.107e-01 -0.334 -0.148 0.186 -13.79
CaHCO3+ 1.865e-03 1.130e-03 -2.729 -2.947 -0.218 12.19 CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08
CaSO4 7.538e-04 4.018e-03 -3.123 -2.396 0.727 7.50 CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50
CaCO3 6.758e-07 3.602e-06 -6.170 -5.443 0.727 -14.60 CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60
CaOH+ 7.885e-08 4.776e-08 -7.103 -7.321 -0.218 (0) CaOH+ 8.695e-09 4.779e-08 -8.061 -7.321 0.740 (0)
CaHSO4+ 9.307e-09 5.115e-08 -8.031 -7.291 0.740 (0) CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 3.944e+00 0.822 0.596 -0.226 20.26 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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 -45.226 -44.499 0.727 28.61
Mg 1.609e-01 Mg 1.609e-01
Mg+2 1.586e-01 5.214e-01 -0.800 -0.283 0.517 -17.36 Mg+2 1.588e-01 5.221e-01 -0.799 -0.282 0.517 -17.22
MgHCO3+ 1.527e-03 7.605e-04 -2.816 -3.119 -0.303 7.99 MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01
MgSO4 7.295e-04 3.888e-03 -3.137 -2.410 0.727 5.84 MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84
MgOH+ 1.225e-06 7.670e-07 -5.912 -6.115 -0.204 (0) MgOH+ 1.227e-06 7.680e-07 -5.911 -6.115 -0.204 (0)
MgCO3 2.818e-07 1.502e-06 -6.550 -5.823 0.727 -17.09 MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.399e+00 9.434e+00 0.732 0.975 0.242 2.07 Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77
NaSO4- 2.601e-03 1.504e-03 -2.585 -2.823 -0.238 63.64 NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57
NaHCO3 2.206e-04 1.176e-03 -3.656 -2.930 0.727 29.13 NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41
NaCO3- 9.171e-07 5.304e-07 -6.038 -6.275 -0.238 36.72 NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09
O(0) 9.590e-05 NaOH 8.247e-19 4.397e-18 -18.084 -17.357 0.727 (0)
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.589e-05
O2 4.794e-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 -141.034 -140.307 0.727 37.16 H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16
HS- 0.000e+00 0.000e+00 -141.200 -141.535 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.727 -148.740 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0)
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 2.601e-03 1.504e-03 -2.585 -2.823 -0.238 63.64 NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57
CaSO4 7.538e-04 4.018e-03 -3.123 -2.396 0.727 7.50 CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50
MgSO4 7.295e-04 3.888e-03 -3.137 -2.410 0.727 5.84 MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84
SO4-2 6.407e-04 3.182e-05 -3.193 -4.497 -1.304 13.21 SO4-2 5.958e-04 2.959e-05 -3.225 -4.529 -1.304 24.07
HSO4- 1.130e-08 5.990e-09 -7.947 -8.223 -0.276 37.68 CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0)
CaHSO4+ 9.307e-09 5.115e-08 -8.031 -7.291 0.740 (0) HSO4- 1.013e-09 5.570e-09 -8.994 -8.254 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 -0.40 -4.65 -4.24 CaSO4 Anhydrite -0.40 -4.68 -4.28 CaSO4
Aragonite -0.33 -8.67 -8.34 CaCO3 Aragonite -0.38 -8.71 -8.34 CaCO3
Calcite -0.19 -8.67 -8.48 CaCO3 Calcite -0.23 -8.71 -8.48 CaCO3
CH4(g) -141.11 -143.96 -2.84 CH4 CH4(g) -141.16 -144.00 -2.84 CH4
CO2(g) -1.70 -3.16 -1.46 CO2 CO2(g) -1.74 -3.20 -1.46 CO2
Dolomite -0.38 -17.47 -17.09 CaMg(CO3)2 Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2
Gypsum -0.28 -4.86 -4.58 CaSO4:2H2O Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.26 -147.25 -7.99 H2S H2S(g) -139.29 -147.28 -7.99 H2S
Halite -0.01 1.57 1.58 NaCl Halite 0.08 1.65 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.
Sulfur -103.84 -98.96 4.88 S Sulfur -103.87 -98.99 4.88 S
------------------ ------------------
@ -217,118 +218,119 @@ 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 1.022e-01 2.166e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.984e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.106e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.016e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 2.500e-08 2.500e-08 As 2.500e-08 2.500e-08
C 4.005e-03 4.005e-03 C 4.008e-03 4.008e-03
Ca 4.644e-01 4.644e-01 Ca 4.645e-01 4.645e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.620e-01 1.620e-01 Mg 1.619e-01 1.619e-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 = 5.894 Charge balance pH = 5.936 Charge balance
pe = 14.781 Adjusted to redox equilibrium pe = 14.739 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 465899 Specific Conductance (uS/cm, 25 oC) = 485604
Density (g/cm3) = 1.21324 Density (g/cm3) = 1.21496
Volume (L) = 1.14025 Volume (L) = 1.13864
Activity of water = 0.785 Activity of water = 0.785
Ionic strength = 7.268e+00 Ionic strength = 7.268e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.921e-03 Total alkalinity (eq/kg) = 3.939e-03
Total CO2 (mol/kg) = 4.005e-03 Total CO2 (mol/kg) = 4.008e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 1.584e-13 Electrical balance (eq) = -2.553e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 5
Total H = 1.110163e+02 Total H = 1.110163e+02
Total O = 5.553710e+01 Total O = 5.553712e+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
H+ 1.817e-06 1.277e-06 -5.741 -5.894 -0.153 0.00 H+ 1.651e-06 1.160e-06 -5.782 -5.936 -0.153 0.00
OH- 1.333e-08 6.158e-09 -7.875 -8.211 -0.335 10.16 OH- 1.482e-08 6.848e-09 -7.829 -8.164 -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 1.373e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 1.293e-11 1.179e-08 -10.889 -7.929 2.960 (0) HAsO4-2 1.423e-11 1.298e-08 -10.847 -7.887 2.960 (0)
H3AsO4 5.714e-12 3.046e-11 -11.243 -10.516 0.727 (0) H3AsO4 5.190e-12 2.767e-11 -11.285 -10.558 0.727 (0)
AsO4-3 6.388e-21 2.920e-14 -20.195 -13.535 6.660 (0) AsO4-3 7.735e-21 3.540e-14 -20.112 -13.451 6.660 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.854 -144.127 0.727 32.22 CH4 0.000e+00 0.000e+00 -144.938 -144.211 0.727 32.22
C(4) 4.005e-03 C(4) 4.008e-03
CaHCO3+ 1.900e-03 1.151e-03 -2.721 -2.939 -0.218 12.19 CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08
MgHCO3+ 1.569e-03 7.817e-04 -2.804 -3.107 -0.303 7.99 MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01
NaHCO3 2.253e-04 1.201e-03 -3.647 -2.920 0.727 29.13 NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41
HCO3- 2.201e-04 1.273e-04 -3.657 -3.895 -0.238 43.14 HCO3- 1.997e-04 1.155e-04 -3.700 -3.937 -0.238 54.45
CO2 8.738e-05 4.658e-04 -4.059 -3.332 0.727 30.26 CO2 7.201e-05 3.839e-04 -4.143 -3.416 0.727 30.26
NaCO3- 1.420e-06 8.213e-07 -5.848 -6.085 -0.238 36.72
CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60
MgCO3 4.393e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09
CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 9.35 NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09
Ca 4.644e-01 CO3-2 4.175e-08 4.671e-09 -7.379 -8.331 -0.951 17.09
Ca+2 4.618e-01 7.085e-01 -0.336 -0.150 0.186 -13.71 Ca 4.645e-01
CaHCO3+ 1.900e-03 1.151e-03 -2.721 -2.939 -0.218 12.19 Ca+2 4.621e-01 7.091e-01 -0.335 -0.149 0.186 -13.79
CaSO4 7.515e-04 4.006e-03 -3.124 -2.397 0.727 7.50 CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08
CaSO4 6.995e-04 3.729e-03 -3.155 -2.428 0.727 7.50
CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60
CaOH+ 1.193e-07 7.225e-08 -6.923 -7.141 -0.218 (0) CaOH+ 1.449e-08 7.962e-08 -7.839 -7.099 0.740 (0)
CaHSO4+ 6.118e-09 3.362e-08 -8.213 -7.473 0.740 (0) CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 3.944e+00 0.822 0.596 -0.226 20.26 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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 -45.226 -44.499 0.727 28.61
Mg 1.620e-01 Mg 1.619e-01
Mg+2 1.597e-01 5.248e-01 -0.797 -0.280 0.517 -17.36 Mg+2 1.598e-01 5.253e-01 -0.796 -0.280 0.517 -17.22
MgHCO3+ 1.569e-03 7.817e-04 -2.804 -3.107 -0.303 7.99 MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01
MgSO4 7.338e-04 3.912e-03 -3.134 -2.408 0.727 5.84 MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84
MgOH+ 1.871e-06 1.171e-06 -5.728 -5.931 -0.204 (0) MgOH+ 2.062e-06 1.290e-06 -5.686 -5.889 -0.204 (0)
MgCO3 4.393e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.399e+00 9.434e+00 0.732 0.975 0.242 2.07 Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77
NaSO4- 2.599e-03 1.503e-03 -2.585 -2.823 -0.238 63.64 NaSO4- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57
NaHCO3 2.253e-04 1.201e-03 -3.647 -2.920 0.727 29.13 NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41
NaCO3- 1.420e-06 8.213e-07 -5.848 -6.085 -0.238 36.72 NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09
O(0) 9.590e-05 NaOH 1.377e-18 7.341e-18 -17.861 -17.134 0.727 (0)
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.589e-05
O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -141.381 -141.717 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.455 -141.790 -0.335 23.12
H2S 0.000e+00 0.000e+00 -141.396 -140.669 0.727 37.16 H2S 0.000e+00 0.000e+00 -141.511 -140.784 0.727 37.16
S-2 0.000e+00 0.000e+00 -147.727 -148.741 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0)
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 2.599e-03 1.503e-03 -2.585 -2.823 -0.238 63.64 NaSO4- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57
CaSO4 7.515e-04 4.006e-03 -3.124 -2.397 0.727 7.50 CaSO4 6.995e-04 3.729e-03 -3.155 -2.428 0.727 7.50
MgSO4 7.338e-04 3.912e-03 -3.134 -2.408 0.727 5.84 MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84
SO4-2 6.402e-04 3.180e-05 -3.194 -4.498 -1.304 13.21 SO4-2 5.955e-04 2.957e-05 -3.225 -4.529 -1.304 24.07
HSO4- 7.449e-09 3.947e-09 -8.128 -8.404 -0.276 37.68 CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0)
CaHSO4+ 6.118e-09 3.362e-08 -8.213 -7.473 0.740 (0) HSO4- 6.066e-10 3.334e-09 -9.217 -8.477 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 -0.41 -4.65 -4.24 CaSO4 Anhydrite -0.40 -4.68 -4.28 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) -141.28 -144.13 -2.84 CH4 CH4(g) -141.37 -144.21 -2.84 CH4
CO2(g) -1.87 -3.33 -1.46 CO2 CO2(g) -1.96 -3.42 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.28 -4.86 -4.58 CaSO4:2H2O Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.62 -147.61 -7.99 H2S H2S(g) -139.73 -147.73 -7.99 H2S
Halite -0.01 1.57 1.58 NaCl Halite 0.08 1.65 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.20 -99.32 4.88 S Sulfur -104.32 -99.43 4.88 S
------------------ ------------------
@ -359,9 +361,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
NaX 9.011e-01 9.011e-01 9.011e-01 0.242 NaX 9.011e-01 9.011e-01 9.011e-01 0.298
CaX2 4.058e-02 8.116e-02 8.116e-02 0.186 CaX2 4.061e-02 8.122e-02 8.122e-02 0.186
MgX2 8.855e-03 1.771e-02 1.771e-02 0.517 MgX2 8.861e-03 1.772e-02 1.772e-02 0.517
------------------------------------------------------ ------------------------------------------------------
Beginning of initial surface-composition calculations. Beginning of initial surface-composition calculations.
@ -370,11 +372,11 @@ Beginning of initial surface-composition calculations.
Surface 1. Surface 1.
Surf Surf
5.131e-02 Surface charge, eq 4.995e-02 Surface charge, eq
2.751e-01 sigma, C/m**2 2.678e-01 sigma, C/m**2
4.040e-02 psi, V 3.950e-02 psi, V
-1.572e+00 -F*psi/RT -1.537e+00 -F*psi/RT
2.076e-01 exp(-F*psi/RT) 2.149e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g 6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g 1.800e+04 m**2 for 3.000e+01 g
@ -384,12 +386,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.646e-02 0.807 5.646e-02 -1.248 SurfOH2+ 5.572e-02 0.796 5.572e-02 -1.254
SurfOH 1.093e-02 0.156 1.093e-02 -1.962 SurfOH 1.146e-02 0.164 1.146e-02 -1.941
SurfOHAsO4-3 1.356e-03 0.019 1.356e-03 -2.868 SurfOHAsO4-3 1.554e-03 0.022 1.554e-03 -2.809
SurfHAsO4- 1.033e-03 0.015 1.033e-03 -2.986 SurfHAsO4- 1.047e-03 0.015 1.047e-03 -2.980
SurfH2AsO4 1.728e-04 0.002 1.728e-04 -3.762 SurfH2AsO4 1.647e-04 0.002 1.647e-04 -3.783
SurfO- 4.844e-05 0.001 4.844e-05 -4.315 SurfO- 5.403e-05 0.001 5.403e-05 -4.267
------------------ ------------------
End of simulation. End of simulation.
@ -446,7 +448,7 @@ Initial solution 0. 20 x precipitation
Total alkalinity (eq/kg) = -2.630e-05 Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05 Total CO2 (mol/kg) = 1.096e-05
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 7.443e-16 Electrical balance (eq) = 7.351e-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
@ -458,7 +460,7 @@ Initial solution 0. 20 x precipitation
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00
OH- 4.138e-10 3.990e-10 -9.383 -9.399 -0.016 -4.08 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 32.22 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 32.22
@ -467,33 +469,34 @@ C(4) 1.096e-05
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.59 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.59
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48
NaHCO3 2.252e-11 2.253e-11 -10.647 -10.647 0.000 29.13 NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41
CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -3.98 CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -4.37
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09
NaCO3- 8.118e-16 7.832e-16 -15.091 -15.106 -0.016 -2.87 NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -17.44 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0)
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
CaOH+ 1.103e-12 1.065e-12 -11.957 -11.973 -0.015 (0) CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 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 18.06 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
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 -44.394 -44.394 0.000 28.61
Mg 3.580e-05 Mg 3.580e-05
Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.53 Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48
MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0) MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0)
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09
Na 1.227e-04 Na 1.227e-04
Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.20 Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.39
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 27.28 NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 18.43
NaHCO3 2.252e-11 2.253e-11 -10.647 -10.647 0.000 29.13 NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41
NaCO3- 8.118e-16 7.832e-16 -15.091 -15.106 -0.016 -2.87 NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66
NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0)
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
@ -501,18 +504,18 @@ S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0) S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0)
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 13.30 SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.01
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84
HSO4- 4.987e-07 4.810e-07 -6.302 -6.318 -0.016 35.17 HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 27.28 NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 18.43
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (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 -3.26 -7.50 -4.24 CaSO4 Anhydrite -3.22 -7.50 -4.28 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3 Aragonite -7.91 -16.24 -8.34 CaCO3
Calcite -7.76 -16.24 -8.48 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.71 -145.55 -2.84 CH4 CH4(g) -142.71 -145.55 -2.84 CH4
@ -522,7 +525,7 @@ S(6) 2.351e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -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) -136.24 -144.23 -7.99 H2S H2S(g) -136.24 -144.23 -7.99 H2S
Halite -9.40 -7.82 1.58 NaCl Halite -9.39 -7.82 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.
Sulfur -100.93 -96.05 4.88 S Sulfur -100.93 -96.05 4.88 S
@ -542,14 +545,14 @@ Using pure phase assemblage 0.
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 -2.96 -1.46 1.000e+01 9.996e+00 -4.106e-03 CO2(g) -1.50 -2.96 -1.46 1.000e+01 9.996e+00 -4.106e-03
Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.444e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.445e-04
Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.179e-03 7.179e-03 C 7.180e-03 7.180e-03
Ca 1.895e-03 1.895e-03 Ca 1.895e-03 1.895e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.395e-03 1.395e-03 Mg 1.395e-03 1.395e-03
@ -566,10 +569,10 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 9.697e-03 Ionic strength = 9.697e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.098e-03 Total alkalinity (eq/kg) = 6.099e-03
Total CO2 (mol/kg) = 7.179e-03 Total CO2 (mol/kg) = 7.180e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.343e-15 Electrical balance (eq) = 4.955e-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
@ -580,43 +583,44 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-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
OH- 1.224e-07 1.104e-07 -6.912 -6.957 -0.045 -4.00 OH- 1.236e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03
H+ 9.931e-08 9.080e-08 -7.003 -7.042 -0.039 0.00 H+ 9.931e-08 9.080e-08 -7.003 -7.042 -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 -143.548 -143.547 0.001 32.22 CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22
C(4) 7.179e-03 C(4) 7.180e-03
HCO3- 5.922e-03 5.366e-03 -2.228 -2.270 -0.043 24.67 HCO3- 5.921e-03 5.366e-03 -2.228 -2.270 -0.043 24.69
CO2 1.093e-03 1.096e-03 -2.961 -2.960 0.001 30.26 CO2 1.093e-03 1.096e-03 -2.961 -2.960 0.001 30.26
CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.74 CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72
MgHCO3+ 6.158e-05 5.559e-05 -4.211 -4.255 -0.044 5.54 MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.109e-06 2.772e-06 -5.386 -5.557 -0.171 -3.73 CO3-2 4.109e-06 2.771e-06 -5.386 -5.557 -0.171 -4.11
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09
NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41
NaCO3- 6.282e-09 5.693e-09 -8.202 -8.245 -0.043 -2.76 NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58
Ca 1.895e-03 Ca 1.895e-03
Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.26 Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.93
CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.74 CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72
CaSO4 2.610e-05 2.615e-05 -4.583 -4.582 0.001 7.50 CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50
CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.406e-09 2.184e-09 -8.619 -8.661 -0.042 (0) CaOH+ 2.418e-09 2.184e-09 -8.616 -8.661 -0.044 (0)
CaHSO4+ 1.728e-11 1.561e-11 -10.762 -10.807 -0.044 (0) CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.13 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
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 -44.395 -44.394 0.001 28.61
Mg 1.395e-03 Mg 1.395e-03
Mg+2 1.305e-03 8.853e-04 -2.884 -3.053 -0.169 -21.34 Mg+2 1.305e-03 8.854e-04 -2.884 -3.053 -0.169 -21.62
MgHCO3+ 6.158e-05 5.559e-05 -4.211 -4.255 -0.044 5.54 MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09
MgOH+ 3.894e-08 3.539e-08 -7.410 -7.451 -0.041 (0) MgOH+ 3.894e-08 3.539e-08 -7.410 -7.451 -0.041 (0)
Na 1.227e-04 Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.044 -1.14 Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32
NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41
NaSO4- 7.508e-08 6.804e-08 -7.124 -7.167 -0.043 27.38 NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60
NaCO3- 6.282e-09 5.693e-09 -8.202 -8.245 -0.043 -2.76 NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58
NaOH 1.218e-21 1.221e-21 -20.914 -20.913 0.001 (0)
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
@ -624,28 +628,28 @@ S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -142.380 -142.379 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.380 -142.379 0.001 37.16
S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0)
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 13.43 SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 14.26
CaSO4 2.610e-05 2.615e-05 -4.583 -4.582 0.001 7.50 CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50
MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84
NaSO4- 7.508e-08 6.804e-08 -7.124 -7.167 -0.043 27.38 NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60
HSO4- 1.202e-09 1.086e-09 -8.920 -8.964 -0.044 35.23 HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.728e-11 1.561e-11 -10.762 -10.807 -0.044 (0) CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (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 -2.59 -6.83 -4.24 CaSO4 Anhydrite -2.55 -6.83 -4.28 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) -140.70 -143.55 -2.84 CH4 CH4(g) -140.70 -143.55 -2.84 CH4
CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -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) -141.33 -149.32 -7.99 H2S H2S(g) -141.33 -149.32 -7.99 H2S
Halite -9.46 -7.88 1.58 NaCl Halite -9.45 -7.88 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.02 -101.13 4.88 S Sulfur -106.02 -101.13 4.88 S
@ -893,16 +897,16 @@ 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 -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00
Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.660e-07 Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.563e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Surf Surf
2.280e-03 Surface charge, eq 2.228e-03 Surface charge, eq
1.222e-02 sigma, C/m**2 1.195e-02 sigma, C/m**2
4.737e-02 psi, V 4.652e-02 psi, V
-1.844e+00 -F*psi/RT -1.811e+00 -F*psi/RT
1.582e-01 exp(-F*psi/RT) 1.636e-01 exp(-F*psi/RT)
6.000e+02 specific area, m**2/g 6.000e+02 specific area, m**2/g
1.800e+04 m**2 for 3.000e+01 g 1.800e+04 m**2 for 3.000e+01 g
@ -912,12 +916,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 4.954e-02 0.708 4.954e-02 -1.305 SurfOH 4.915e-02 0.702 4.916e-02 -1.308
SurfOH2+ 1.389e-02 0.198 1.389e-02 -1.857 SurfOH2+ 1.425e-02 0.204 1.425e-02 -1.846
SurfO- 4.048e-03 0.058 4.048e-03 -2.393 SurfO- 3.885e-03 0.056 3.886e-03 -2.411
SurfOHAsO4-3 2.519e-03 0.036 2.519e-03 -2.599 SurfOHAsO4-3 2.709e-03 0.039 2.709e-03 -2.567
SurfHAsO4- 4.432e-06 0.000 4.432e-06 -5.353 SurfHAsO4- 5.095e-06 0.000 5.095e-06 -5.293
SurfH2AsO4 4.021e-08 0.000 4.021e-08 -7.396 SurfH2AsO4 4.778e-08 0.000 4.779e-08 -7.321
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -926,17 +930,17 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 CaX2 3.393e-01 6.786e-01 6.786e-01 -0.171
MgX2 1.603e-01 3.205e-01 3.205e-01 -0.169 MgX2 1.602e-01 3.204e-01 3.204e-01 -0.169
NaX 9.538e-04 9.538e-04 9.538e-04 -0.044 NaX 9.469e-04 9.469e-04 9.469e-04 -0.044
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 3.684e-10 3.684e-10 As 4.412e-10 4.412e-10
C 7.179e-03 7.178e-03 C 7.179e-03 7.179e-03
Ca 1.881e-03 1.881e-03 Ca 1.882e-03 1.881e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.408e-03 1.408e-03 Mg 1.408e-03 1.408e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
@ -947,15 +951,15 @@ X 1.000e+00 mol
pH = 7.042 Charge balance pH = 7.042 Charge balance
pe = 13.581 Adjusted to redox equilibrium pe = 13.581 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 589 Specific Conductance (uS/cm, 25 oC) = 589
Density (g/cm3) = 0.99747 Density (g/cm3) = 0.99748
Volume (L) = 1.00341 Volume (L) = 1.00341
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 9.694e-03 Ionic strength = 9.695e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.097e-03 Total alkalinity (eq/kg) = 6.097e-03
Total CO2 (mol/kg) = 7.179e-03 Total CO2 (mol/kg) = 7.179e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.879e-09 Electrical balance (eq) = 6.577e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 13
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -966,48 +970,49 @@ X 1.000e+00 mol
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- 1.223e-07 1.103e-07 -6.912 -6.958 -0.045 -4.00 OH- 1.235e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03
H+ 9.939e-08 9.088e-08 -7.003 -7.042 -0.039 0.00 H+ 9.940e-08 9.088e-08 -7.003 -7.042 -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 3.684e-10 As 4.412e-10
HAsO4-2 2.287e-10 1.522e-10 -9.641 -9.818 -0.177 (0) HAsO4-2 2.739e-10 1.823e-10 -9.562 -9.739 -0.177 (0)
H2AsO4- 1.397e-10 1.261e-10 -9.855 -9.899 -0.044 (0) H2AsO4- 1.673e-10 1.511e-10 -9.777 -9.821 -0.044 (0)
AsO4-3 1.324e-14 5.295e-15 -13.878 -14.276 -0.398 (0) AsO4-3 1.586e-14 6.342e-15 -13.800 -14.198 -0.398 (0)
H3AsO4 1.987e-15 1.992e-15 -14.702 -14.701 0.001 (0) H3AsO4 2.380e-15 2.386e-15 -14.623 -14.622 0.001 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22 CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22
C(4) 7.179e-03 C(4) 7.179e-03
HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.67 HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.69
CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26
CaHCO3+ 8.947e-05 8.121e-05 -4.048 -4.090 -0.042 9.74 CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72
MgHCO3+ 6.216e-05 5.611e-05 -4.207 -4.251 -0.044 5.54 MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60
CO3-2 4.105e-06 2.769e-06 -5.387 -5.558 -0.171 -3.73 CO3-2 4.104e-06 2.769e-06 -5.387 -5.558 -0.171 -4.11
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41
NaCO3- 6.277e-09 5.688e-09 -8.202 -8.245 -0.043 -2.76 NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58
Ca 1.881e-03 Ca 1.882e-03
Ca+2 1.760e-03 1.186e-03 -2.754 -2.926 -0.171 -17.26 Ca+2 1.761e-03 1.187e-03 -2.754 -2.926 -0.171 -17.93
CaHCO3+ 8.947e-05 8.121e-05 -4.048 -4.090 -0.042 9.74 CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72
CaSO4 2.590e-05 2.596e-05 -4.587 -4.586 0.001 7.50 CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60
CaOH+ 2.386e-09 2.166e-09 -8.622 -8.664 -0.042 (0) CaOH+ 2.399e-09 2.167e-09 -8.620 -8.664 -0.044 (0)
CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.13 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
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 -44.395 -44.394 0.001 28.61
Mg 1.408e-03 Mg 1.408e-03
Mg+2 1.318e-03 8.937e-04 -2.880 -3.049 -0.169 -21.34 Mg+2 1.317e-03 8.936e-04 -2.880 -3.049 -0.169 -21.62
MgHCO3+ 6.216e-05 5.611e-05 -4.207 -4.251 -0.044 5.54 MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53
MgSO4 2.572e-05 2.578e-05 -4.590 -4.589 0.001 5.84 MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
MgOH+ 3.928e-08 3.570e-08 -7.406 -7.447 -0.041 (0) MgOH+ 3.927e-08 3.569e-08 -7.406 -7.447 -0.041 (0)
Na 1.227e-04 Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.044 -1.14 Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32
NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41
NaSO4- 7.507e-08 6.804e-08 -7.125 -7.167 -0.043 27.38 NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60
NaCO3- 6.277e-09 5.688e-09 -8.202 -8.245 -0.043 -2.76 NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58
NaOH 1.217e-21 1.220e-21 -20.915 -20.914 0.001 (0)
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
@ -1015,18 +1020,18 @@ S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -142.379 -142.378 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.379 -142.378 0.001 37.16
S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0)
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.834e-04 1.230e-04 -3.737 -3.910 -0.173 13.43 SO4-2 1.834e-04 1.230e-04 -3.737 -3.910 -0.173 14.26
CaSO4 2.590e-05 2.596e-05 -4.587 -4.586 0.001 7.50 CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50
MgSO4 2.572e-05 2.578e-05 -4.590 -4.589 0.001 5.84 MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84
NaSO4- 7.507e-08 6.804e-08 -7.125 -7.167 -0.043 27.38 NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60
HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 35.23 HSO4- 1.204e-09 1.087e-09 -8.919 -8.964 -0.044 40.34
CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (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 -2.59 -6.84 -4.24 CaSO4 Anhydrite -2.56 -6.84 -4.28 CaSO4
Aragonite -0.15 -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) -140.70 -143.55 -2.84 CH4 CH4(g) -140.70 -143.55 -2.84 CH4
@ -1036,7 +1041,7 @@ S(6) 2.351e-04
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -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) -141.33 -149.32 -7.99 H2S H2S(g) -141.33 -149.32 -7.99 H2S
Halite -9.46 -7.88 1.58 NaCl Halite -9.45 -7.88 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.02 -101.13 4.88 S Sulfur -106.02 -101.13 4.88 S
@ -1050,6 +1055,6 @@ Reading input data for simulation 6.
------------------------------------ ------------------------------------
------------------------------ ------------------------------
End of Run after 0.34 Seconds. End of Run after 0.31 Seconds.
------------------------------ ------------------------------

402
ex14.sel
View File

@ -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 4.6444e-01 1.6201e-01 5.4020e+00 2.5000e-02 5.8939e+00 0.0000e+00 1 4.6453e-01 1.6192e-01 5.4020e+00 2.5000e-02 5.9357e+00 0.0000e+00
1 3.3676e-04 2.3935e-04 9.3550e-02 1.6433e-03 7.2372e+00 2.5627e+00 1 3.0943e-04 2.2001e-04 9.3424e-02 2.2422e-03 7.2906e+00 2.7655e+00
2 2.8039e-05 1.8783e-05 2.3369e-02 1.9425e-01 8.6725e+00 2.5625e+00 2 2.6159e-05 1.7418e-05 2.2725e-02 2.8286e-01 8.7231e+00 2.7652e+00
3 1.5115e-05 9.3795e-06 1.4702e-02 1.2330e+00 9.1654e+00 2.5613e+00 3 1.4677e-05 9.0598e-06 1.4460e-02 1.6324e+00 9.1924e+00 2.7636e+00
4 1.3229e-05 8.0052e-06 1.2683e-02 2.0532e+00 9.3039e+00 2.5592e+00 4 1.2943e-05 7.7962e-06 1.2497e-02 2.6548e+00 9.3254e+00 2.7610e+00
5 1.2836e-05 7.7201e-06 1.1896e-02 2.3755e+00 9.3433e+00 2.5569e+00 5 1.2579e-05 7.5316e-06 1.1727e-02 3.0534e+00 9.3635e+00 2.7579e+00
6 1.2881e-05 7.7550e-06 1.1498e-02 2.4125e+00 9.3467e+00 2.5545e+00 6 1.2623e-05 7.5661e-06 1.1340e-02 3.0976e+00 9.3667e+00 2.7548e+00
7 1.3102e-05 7.9187e-06 1.1255e-02 2.3234e+00 9.3354e+00 2.5521e+00 7 1.2835e-05 7.7226e-06 1.1107e-02 2.9842e+00 9.3555e+00 2.7518e+00
8 1.3407e-05 8.1437e-06 1.1082e-02 2.1877e+00 9.3181e+00 2.5499e+00 8 1.3126e-05 7.9378e-06 1.0942e-02 2.8118e+00 9.3383e+00 2.7490e+00
9 1.3758e-05 8.4020e-06 1.0943e-02 2.0402e+00 9.2983e+00 2.5479e+00 9 1.3462e-05 8.1851e-06 1.0812e-02 2.6241e+00 9.3186e+00 2.7464e+00
10 1.4137e-05 8.6816e-06 1.0823e-02 1.8951e+00 9.2775e+00 2.5460e+00 10 1.3825e-05 8.4530e-06 1.0700e-02 2.4390e+00 9.2980e+00 2.7439e+00
11 1.4538e-05 8.9771e-06 1.0714e-02 1.7576e+00 9.2565e+00 2.5443e+00 11 1.4210e-05 8.7365e-06 1.0599e-02 2.2634e+00 9.2770e+00 2.7417e+00
12 1.4958e-05 9.2867e-06 1.0614e-02 1.6293e+00 9.2355e+00 2.5426e+00 12 1.4613e-05 9.0335e-06 1.0505e-02 2.0993e+00 9.2560e+00 2.7396e+00
13 1.5397e-05 9.6098e-06 1.0519e-02 1.5102e+00 9.2145e+00 2.5411e+00 13 1.5033e-05 9.3435e-06 1.0417e-02 1.9469e+00 9.2351e+00 2.7376e+00
14 1.5854e-05 9.9467e-06 1.0430e-02 1.3998e+00 9.1937e+00 2.5397e+00 14 1.5472e-05 9.6667e-06 1.0334e-02 1.8055e+00 9.2144e+00 2.7358e+00
15 1.6330e-05 1.0298e-05 1.0345e-02 1.2976e+00 9.1731e+00 2.5384e+00 15 1.5929e-05 1.0004e-05 1.0256e-02 1.6745e+00 9.1938e+00 2.7342e+00
16 1.6828e-05 1.0664e-05 1.0265e-02 1.2028e+00 9.1525e+00 2.5372e+00 16 1.6406e-05 1.0355e-05 1.0181e-02 1.5530e+00 9.1732e+00 2.7326e+00
17 1.7347e-05 1.1047e-05 1.0188e-02 1.1149e+00 9.1321e+00 2.5361e+00 17 1.6904e-05 1.0722e-05 1.0109e-02 1.4402e+00 9.1528e+00 2.7312e+00
18 1.7889e-05 1.1447e-05 1.0115e-02 1.0334e+00 9.1117e+00 2.5351e+00 18 1.7424e-05 1.1106e-05 1.0041e-02 1.3355e+00 9.1325e+00 2.7298e+00
19 1.8456e-05 1.1865e-05 1.0046e-02 9.5762e-01 9.0913e+00 2.5341e+00 19 1.7968e-05 1.1506e-05 9.9757e-03 1.2382e+00 9.1122e+00 2.7286e+00
20 1.9049e-05 1.2302e-05 9.9790e-03 8.8725e-01 9.0710e+00 2.5332e+00 20 1.8537e-05 1.1926e-05 9.9132e-03 1.1478e+00 9.0919e+00 2.7274e+00
21 1.9671e-05 1.2760e-05 9.9151e-03 8.2184e-01 9.0507e+00 2.5324e+00 21 1.9133e-05 1.2365e-05 9.8533e-03 1.0637e+00 9.0716e+00 2.7264e+00
22 2.0322e-05 1.3240e-05 9.8538e-03 7.6102e-01 9.0305e+00 2.5316e+00 22 1.9757e-05 1.2825e-05 9.7958e-03 9.8549e-01 9.0514e+00 2.7254e+00
23 2.1005e-05 1.3743e-05 9.7950e-03 7.0445e-01 9.0102e+00 2.5309e+00 23 2.0412e-05 1.3308e-05 9.7405e-03 9.1268e-01 9.0311e+00 2.7245e+00
24 2.1722e-05 1.4272e-05 9.7384e-03 6.5182e-01 8.9898e+00 2.5303e+00 24 2.1099e-05 1.3814e-05 9.6874e-03 8.4492e-01 9.0109e+00 2.7236e+00
25 2.2476e-05 1.4827e-05 9.6840e-03 6.0285e-01 8.9695e+00 2.5297e+00 25 2.1821e-05 1.4346e-05 9.6361e-03 7.8183e-01 8.9905e+00 2.7229e+00
26 2.3268e-05 1.5411e-05 9.6315e-03 5.5729e-01 8.9491e+00 2.5291e+00 26 2.2579e-05 1.4906e-05 9.5867e-03 7.2311e-01 8.9702e+00 2.7221e+00
27 2.4101e-05 1.6025e-05 9.5809e-03 5.1489e-01 8.9286e+00 2.5286e+00 27 2.3378e-05 1.5494e-05 9.5390e-03 6.6843e-01 8.9497e+00 2.7215e+00
28 2.4979e-05 1.6672e-05 9.5320e-03 4.7545e-01 8.9080e+00 2.5281e+00 28 2.4218e-05 1.6113e-05 9.4929e-03 6.1754e-01 8.9292e+00 2.7208e+00
29 2.5904e-05 1.7354e-05 9.4847e-03 4.3876e-01 8.8873e+00 2.5277e+00 29 2.5103e-05 1.6766e-05 9.4483e-03 5.7018e-01 8.9086e+00 2.7203e+00
30 2.6879e-05 1.8073e-05 9.4389e-03 4.0464e-01 8.8666e+00 2.5273e+00 30 2.6037e-05 1.7454e-05 9.4051e-03 5.2610e-01 8.8878e+00 2.7198e+00
31 2.7909e-05 1.8832e-05 9.3945e-03 3.7291e-01 8.8457e+00 2.5269e+00 31 2.7022e-05 1.8181e-05 9.3631e-03 4.8509e-01 8.8670e+00 2.7193e+00
32 2.8997e-05 1.9634e-05 9.3514e-03 3.4342e-01 8.8246e+00 2.5266e+00 32 2.8063e-05 1.8948e-05 9.3223e-03 4.4696e-01 8.8460e+00 2.7188e+00
33 3.0147e-05 2.0482e-05 9.3094e-03 3.1601e-01 8.8035e+00 2.5263e+00 33 2.9163e-05 1.9759e-05 9.2827e-03 4.1150e-01 8.8249e+00 2.7184e+00
34 3.1364e-05 2.1379e-05 9.2686e-03 2.9056e-01 8.7822e+00 2.5260e+00 34 3.0327e-05 2.0617e-05 9.2440e-03 3.7856e-01 8.8037e+00 2.7180e+00
35 3.2652e-05 2.2328e-05 9.2287e-03 2.6694e-01 8.7607e+00 2.5257e+00 35 3.1559e-05 2.1525e-05 9.2063e-03 3.4795e-01 8.7823e+00 2.7177e+00
36 3.4018e-05 2.3335e-05 9.1898e-03 2.4502e-01 8.7391e+00 2.5255e+00 36 3.2865e-05 2.2488e-05 9.1694e-03 3.1954e-01 8.7607e+00 2.7174e+00
37 3.5467e-05 2.4403e-05 9.1516e-03 2.2469e-01 8.7173e+00 2.5252e+00 37 3.4249e-05 2.3508e-05 9.1333e-03 2.9318e-01 8.7389e+00 2.7171e+00
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129 1.8564e-03 1.4053e-03 1.8371e-04 3.7107e-04 7.0441e+00 2.5230e+00 129 1.8570e-03 1.4047e-03 1.8454e-04 4.4450e-04 7.0441e+00 2.7142e+00
130 1.8582e-03 1.4065e-03 1.7685e-04 3.7074e-04 7.0438e+00 2.5230e+00 130 1.8589e-03 1.4059e-03 1.7754e-04 4.4410e-04 7.0438e+00 2.7142e+00
131 1.8599e-03 1.4075e-03 1.7076e-04 3.7044e-04 7.0435e+00 2.5230e+00 131 1.8606e-03 1.4069e-03 1.7133e-04 4.4373e-04 7.0435e+00 2.7142e+00
132 1.8614e-03 1.4084e-03 1.6535e-04 3.7018e-04 7.0432e+00 2.5230e+00 132 1.8621e-03 1.4078e-03 1.6582e-04 4.4341e-04 7.0433e+00 2.7142e+00
133 1.8627e-03 1.4091e-03 1.6055e-04 3.6995e-04 7.0430e+00 2.5230e+00 133 1.8635e-03 1.4086e-03 1.6093e-04 4.4313e-04 7.0430e+00 2.7142e+00
134 1.8640e-03 1.4098e-03 1.5628e-04 3.6975e-04 7.0428e+00 2.5230e+00 134 1.8647e-03 1.4093e-03 1.5660e-04 4.4288e-04 7.0429e+00 2.7142e+00
135 1.8651e-03 1.4103e-03 1.5250e-04 3.6956e-04 7.0427e+00 2.5230e+00 135 1.8658e-03 1.4099e-03 1.5275e-04 4.4266e-04 7.0427e+00 2.7142e+00
136 1.8660e-03 1.4108e-03 1.4913e-04 3.6941e-04 7.0425e+00 2.5230e+00 136 1.8668e-03 1.4104e-03 1.4934e-04 4.4246e-04 7.0425e+00 2.7142e+00
137 1.8669e-03 1.4113e-03 1.4615e-04 3.6926e-04 7.0424e+00 2.5230e+00 137 1.8677e-03 1.4108e-03 1.4631e-04 4.4229e-04 7.0424e+00 2.7142e+00
138 1.8678e-03 1.4116e-03 1.4350e-04 3.6914e-04 7.0423e+00 2.5230e+00 138 1.8685e-03 1.4112e-03 1.4363e-04 4.4214e-04 7.0423e+00 2.7142e+00
139 1.8685e-03 1.4119e-03 1.4115e-04 3.6903e-04 7.0422e+00 2.5230e+00 139 1.8692e-03 1.4115e-03 1.4125e-04 4.4201e-04 7.0422e+00 2.7142e+00
140 1.8692e-03 1.4122e-03 1.3907e-04 3.6893e-04 7.0421e+00 2.5230e+00 140 1.8699e-03 1.4117e-03 1.3914e-04 4.4189e-04 7.0421e+00 2.7142e+00
141 1.8698e-03 1.4124e-03 1.3722e-04 3.6885e-04 7.0420e+00 2.5230e+00 141 1.8705e-03 1.4119e-03 1.3727e-04 4.4178e-04 7.0420e+00 2.7142e+00
142 1.8703e-03 1.4125e-03 1.3558e-04 3.6877e-04 7.0419e+00 2.5230e+00 142 1.8711e-03 1.4121e-03 1.3561e-04 4.4169e-04 7.0419e+00 2.7142e+00
143 1.8709e-03 1.4127e-03 1.3412e-04 3.6871e-04 7.0419e+00 2.5230e+00 143 1.8716e-03 1.4122e-03 1.3414e-04 4.4161e-04 7.0419e+00 2.7142e+00
144 1.8713e-03 1.4128e-03 1.3283e-04 3.6865e-04 7.0418e+00 2.5230e+00 144 1.8721e-03 1.4123e-03 1.3284e-04 4.4154e-04 7.0418e+00 2.7142e+00
145 1.8718e-03 1.4128e-03 1.3168e-04 3.6860e-04 7.0418e+00 2.5230e+00 145 1.8725e-03 1.4124e-03 1.3168e-04 4.4148e-04 7.0418e+00 2.7142e+00
146 1.8722e-03 1.4129e-03 1.3067e-04 3.6855e-04 7.0417e+00 2.5230e+00 146 1.8729e-03 1.4125e-03 1.3066e-04 4.4142e-04 7.0417e+00 2.7142e+00
147 1.8725e-03 1.4129e-03 1.2976e-04 3.6851e-04 7.0417e+00 2.5230e+00 147 1.8733e-03 1.4125e-03 1.2975e-04 4.4138e-04 7.0417e+00 2.7142e+00
148 1.8729e-03 1.4129e-03 1.2896e-04 3.6848e-04 7.0417e+00 2.5230e+00 148 1.8736e-03 1.4125e-03 1.2895e-04 4.4133e-04 7.0416e+00 2.7142e+00
149 1.8732e-03 1.4129e-03 1.2825e-04 3.6845e-04 7.0416e+00 2.5230e+00 149 1.8740e-03 1.4125e-03 1.2824e-04 4.4130e-04 7.0416e+00 2.7142e+00
150 1.8735e-03 1.4129e-03 1.2762e-04 3.6842e-04 7.0416e+00 2.5230e+00 150 1.8743e-03 1.4125e-03 1.2760e-04 4.4127e-04 7.0416e+00 2.7142e+00
151 1.8738e-03 1.4129e-03 1.2707e-04 3.6840e-04 7.0416e+00 2.5230e+00 151 1.8745e-03 1.4125e-03 1.2704e-04 4.4124e-04 7.0416e+00 2.7142e+00
152 1.8741e-03 1.4128e-03 1.2657e-04 3.6838e-04 7.0416e+00 2.5230e+00 152 1.8748e-03 1.4124e-03 1.2655e-04 4.4121e-04 7.0416e+00 2.7142e+00
153 1.8743e-03 1.4128e-03 1.2613e-04 3.6836e-04 7.0415e+00 2.5230e+00 153 1.8751e-03 1.4124e-03 1.2611e-04 4.4119e-04 7.0415e+00 2.7142e+00
154 1.8746e-03 1.4127e-03 1.2574e-04 3.6835e-04 7.0415e+00 2.5230e+00 154 1.8753e-03 1.4123e-03 1.2572e-04 4.4118e-04 7.0415e+00 2.7142e+00
155 1.8748e-03 1.4126e-03 1.2540e-04 3.6834e-04 7.0415e+00 2.5230e+00 155 1.8755e-03 1.4123e-03 1.2537e-04 4.4116e-04 7.0415e+00 2.7142e+00
156 1.8750e-03 1.4125e-03 1.2509e-04 3.6833e-04 7.0415e+00 2.5230e+00 156 1.8757e-03 1.4122e-03 1.2507e-04 4.4115e-04 7.0415e+00 2.7142e+00
157 1.8752e-03 1.4125e-03 1.2482e-04 3.6832e-04 7.0415e+00 2.5230e+00 157 1.8759e-03 1.4121e-03 1.2480e-04 4.4114e-04 7.0415e+00 2.7142e+00
158 1.8754e-03 1.4124e-03 1.2458e-04 3.6831e-04 7.0415e+00 2.5230e+00 158 1.8761e-03 1.4120e-03 1.2456e-04 4.4113e-04 7.0415e+00 2.7142e+00
159 1.8756e-03 1.4123e-03 1.2436e-04 3.6830e-04 7.0415e+00 2.5230e+00 159 1.8763e-03 1.4119e-03 1.2434e-04 4.4112e-04 7.0415e+00 2.7142e+00
160 1.8758e-03 1.4122e-03 1.2417e-04 3.6830e-04 7.0415e+00 2.5230e+00 160 1.8765e-03 1.4118e-03 1.2415e-04 4.4111e-04 7.0415e+00 2.7142e+00
161 1.8760e-03 1.4121e-03 1.2400e-04 3.6829e-04 7.0415e+00 2.5230e+00 161 1.8767e-03 1.4117e-03 1.2399e-04 4.4111e-04 7.0415e+00 2.7142e+00
162 1.8762e-03 1.4120e-03 1.2385e-04 3.6829e-04 7.0415e+00 2.5230e+00 162 1.8768e-03 1.4116e-03 1.2384e-04 4.4110e-04 7.0415e+00 2.7142e+00
163 1.8763e-03 1.4119e-03 1.2372e-04 3.6829e-04 7.0415e+00 2.5230e+00 163 1.8770e-03 1.4115e-03 1.2371e-04 4.4110e-04 7.0415e+00 2.7142e+00
164 1.8765e-03 1.4118e-03 1.2360e-04 3.6829e-04 7.0415e+00 2.5230e+00 164 1.8772e-03 1.4114e-03 1.2359e-04 4.4110e-04 7.0415e+00 2.7142e+00
165 1.8767e-03 1.4117e-03 1.2350e-04 3.6829e-04 7.0415e+00 2.5230e+00 165 1.8773e-03 1.4113e-03 1.2349e-04 4.4110e-04 7.0415e+00 2.7142e+00
166 1.8768e-03 1.4116e-03 1.2341e-04 3.6829e-04 7.0415e+00 2.5230e+00 166 1.8775e-03 1.4112e-03 1.2340e-04 4.4110e-04 7.0415e+00 2.7142e+00
167 1.8770e-03 1.4114e-03 1.2333e-04 3.6829e-04 7.0415e+00 2.5230e+00 167 1.8776e-03 1.4111e-03 1.2331e-04 4.4110e-04 7.0415e+00 2.7142e+00
168 1.8771e-03 1.4113e-03 1.2325e-04 3.6829e-04 7.0415e+00 2.5230e+00 168 1.8778e-03 1.4110e-03 1.2324e-04 4.4110e-04 7.0415e+00 2.7142e+00
169 1.8773e-03 1.4112e-03 1.2319e-04 3.6829e-04 7.0415e+00 2.5230e+00 169 1.8779e-03 1.4109e-03 1.2318e-04 4.4110e-04 7.0415e+00 2.7142e+00
170 1.8774e-03 1.4111e-03 1.2313e-04 3.6829e-04 7.0415e+00 2.5230e+00 170 1.8781e-03 1.4108e-03 1.2312e-04 4.4110e-04 7.0415e+00 2.7142e+00
171 1.8775e-03 1.4110e-03 1.2308e-04 3.6829e-04 7.0415e+00 2.5230e+00 171 1.8782e-03 1.4107e-03 1.2307e-04 4.4110e-04 7.0415e+00 2.7142e+00
172 1.8777e-03 1.4109e-03 1.2304e-04 3.6829e-04 7.0415e+00 2.5230e+00 172 1.8783e-03 1.4106e-03 1.2303e-04 4.4110e-04 7.0415e+00 2.7142e+00
173 1.8778e-03 1.4108e-03 1.2300e-04 3.6829e-04 7.0415e+00 2.5230e+00 173 1.8785e-03 1.4105e-03 1.2299e-04 4.4111e-04 7.0415e+00 2.7142e+00
174 1.8780e-03 1.4107e-03 1.2296e-04 3.6830e-04 7.0415e+00 2.5230e+00 174 1.8786e-03 1.4104e-03 1.2295e-04 4.4111e-04 7.0415e+00 2.7142e+00
175 1.8781e-03 1.4106e-03 1.2293e-04 3.6830e-04 7.0415e+00 2.5230e+00 175 1.8787e-03 1.4102e-03 1.2292e-04 4.4111e-04 7.0415e+00 2.7142e+00
176 1.8782e-03 1.4104e-03 1.2290e-04 3.6830e-04 7.0415e+00 2.5230e+00 176 1.8788e-03 1.4101e-03 1.2290e-04 4.4111e-04 7.0415e+00 2.7142e+00
177 1.8783e-03 1.4103e-03 1.2288e-04 3.6830e-04 7.0415e+00 2.5230e+00 177 1.8790e-03 1.4100e-03 1.2287e-04 4.4112e-04 7.0415e+00 2.7142e+00
178 1.8785e-03 1.4102e-03 1.2285e-04 3.6831e-04 7.0415e+00 2.5230e+00 178 1.8791e-03 1.4099e-03 1.2285e-04 4.4112e-04 7.0415e+00 2.7142e+00
179 1.8786e-03 1.4101e-03 1.2284e-04 3.6831e-04 7.0415e+00 2.5230e+00 179 1.8792e-03 1.4098e-03 1.2283e-04 4.4112e-04 7.0415e+00 2.7142e+00
180 1.8787e-03 1.4100e-03 1.2282e-04 3.6831e-04 7.0415e+00 2.5230e+00 180 1.8793e-03 1.4097e-03 1.2281e-04 4.4113e-04 7.0415e+00 2.7142e+00
181 1.8788e-03 1.4099e-03 1.2280e-04 3.6831e-04 7.0415e+00 2.5230e+00 181 1.8795e-03 1.4096e-03 1.2280e-04 4.4113e-04 7.0415e+00 2.7142e+00
182 1.8790e-03 1.4098e-03 1.2279e-04 3.6832e-04 7.0415e+00 2.5230e+00 182 1.8796e-03 1.4095e-03 1.2279e-04 4.4113e-04 7.0415e+00 2.7142e+00
183 1.8791e-03 1.4097e-03 1.2278e-04 3.6832e-04 7.0415e+00 2.5230e+00 183 1.8797e-03 1.4094e-03 1.2277e-04 4.4114e-04 7.0415e+00 2.7142e+00
184 1.8792e-03 1.4096e-03 1.2277e-04 3.6832e-04 7.0415e+00 2.5230e+00 184 1.8798e-03 1.4093e-03 1.2276e-04 4.4114e-04 7.0415e+00 2.7142e+00
185 1.8793e-03 1.4094e-03 1.2276e-04 3.6833e-04 7.0415e+00 2.5230e+00 185 1.8799e-03 1.4092e-03 1.2275e-04 4.4114e-04 7.0415e+00 2.7142e+00
186 1.8794e-03 1.4093e-03 1.2275e-04 3.6833e-04 7.0415e+00 2.5230e+00 186 1.8800e-03 1.4091e-03 1.2275e-04 4.4115e-04 7.0415e+00 2.7142e+00
187 1.8796e-03 1.4092e-03 1.2274e-04 3.6833e-04 7.0415e+00 2.5230e+00 187 1.8801e-03 1.4090e-03 1.2274e-04 4.4115e-04 7.0415e+00 2.7142e+00
188 1.8797e-03 1.4091e-03 1.2273e-04 3.6833e-04 7.0415e+00 2.5230e+00 188 1.8803e-03 1.4089e-03 1.2273e-04 4.4115e-04 7.0415e+00 2.7142e+00
189 1.8798e-03 1.4090e-03 1.2273e-04 3.6834e-04 7.0415e+00 2.5230e+00 189 1.8804e-03 1.4088e-03 1.2273e-04 4.4116e-04 7.0415e+00 2.7142e+00
190 1.8799e-03 1.4089e-03 1.2272e-04 3.6834e-04 7.0415e+00 2.5230e+00 190 1.8805e-03 1.4087e-03 1.2272e-04 4.4116e-04 7.0415e+00 2.7142e+00
191 1.8800e-03 1.4088e-03 1.2272e-04 3.6834e-04 7.0415e+00 2.5230e+00 191 1.8806e-03 1.4086e-03 1.2272e-04 4.4116e-04 7.0415e+00 2.7142e+00
192 1.8801e-03 1.4087e-03 1.2271e-04 3.6835e-04 7.0415e+00 2.5230e+00 192 1.8807e-03 1.4085e-03 1.2271e-04 4.4117e-04 7.0415e+00 2.7142e+00
193 1.8802e-03 1.4086e-03 1.2271e-04 3.6835e-04 7.0415e+00 2.5230e+00 193 1.8808e-03 1.4084e-03 1.2271e-04 4.4117e-04 7.0415e+00 2.7142e+00
194 1.8803e-03 1.4085e-03 1.2271e-04 3.6835e-04 7.0415e+00 2.5230e+00 194 1.8809e-03 1.4083e-03 1.2271e-04 4.4118e-04 7.0415e+00 2.7142e+00
195 1.8804e-03 1.4084e-03 1.2270e-04 3.6836e-04 7.0415e+00 2.5230e+00 195 1.8810e-03 1.4082e-03 1.2270e-04 4.4118e-04 7.0415e+00 2.7142e+00
196 1.8806e-03 1.4083e-03 1.2270e-04 3.6836e-04 7.0415e+00 2.5230e+00 196 1.8811e-03 1.4081e-03 1.2270e-04 4.4118e-04 7.0415e+00 2.7142e+00
197 1.8807e-03 1.4082e-03 1.2270e-04 3.6836e-04 7.0415e+00 2.5230e+00 197 1.8812e-03 1.4080e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00
198 1.8808e-03 1.4081e-03 1.2270e-04 3.6837e-04 7.0415e+00 2.5230e+00 198 1.8813e-03 1.4079e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00
199 1.8809e-03 1.4080e-03 1.2270e-04 3.6837e-04 7.0415e+00 2.5230e+00 199 1.8814e-03 1.4078e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00
200 1.8810e-03 1.4079e-03 1.2269e-04 3.6837e-04 7.0415e+00 2.5230e+00 200 1.8815e-03 1.4077e-03 1.2269e-04 4.4120e-04 7.0415e+00 2.7142e+00

6
ex15.out
View File

@ -214,7 +214,7 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
------------------------------- ------------------------------
End of Run after 15.02 Seconds. End of Run after 20.5 Seconds.
------------------------------- ------------------------------

16
ex15.sel
View File

@ -4,9 +4,9 @@
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 4.1636e-17 4.8355e-19 8.3075e-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 5.3586e-15 7.6671e-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 9.7753e-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
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04
@ -81,14 +81,14 @@
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04
3 transp 20 9.75 14400 8 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.2500e+00 0.0000e+00 0.0000e+00 1.3487e-04 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.2500e+00 0.0000e+00 0.0000e+00 1.3487e-04
3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3049e-26 3.0403e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3050e-26 3.0404e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04
3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1406e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1405e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04
3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-14 7.4018e-14 4.4795e-10 6.5633e-12 7.2500e+00 1.1424e-15 1.0363e-17 1.3404e-04 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-14 7.4018e-14 4.4795e-10 6.5633e-12 7.2500e+00 1.1424e-15 1.0363e-17 1.3404e-04
3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-13 2.8750e-11 8.2301e-09 1.3296e-10 8.2500e+00 2.6874e-14 4.0925e-15 1.3383e-04 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-13 2.8750e-11 8.2301e-09 1.3296e-10 8.2500e+00 2.6874e-14 4.0925e-15 1.3383e-04
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4963e-12 6.7447e-12 1.3740e-04
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04
@ -98,7 +98,7 @@
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3180e-11 2.9788e-10 1.5869e-04
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04
@ -138,7 +138,7 @@
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7453e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04

144
ex16.out
View File

@ -82,14 +82,14 @@ Initial solution 1.
Density (g/cm3) = 0.99708 Density (g/cm3) = 0.99708
Volume (L) = 1.00305 Volume (L) = 1.00305
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 4.852e-04 Ionic strength = 4.851e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.825e-04 Total carbon (mol/kg) = 7.824e-04
Total CO2 (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.824e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 1.400e-05 Electrical balance (eq) = 1.400e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 7 Iterations = 8
Total H = 1.110139e+02 Total H = 1.110139e+02
Total O = 5.550924e+01 Total O = 5.550924e+01
@ -99,53 +99,54 @@ Initial solution 1.
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00
OH- 1.629e-08 1.588e-08 -7.788 -7.799 -0.011 -4.09 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12
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) 7.825e-04 C(4) 7.824e-04
CO2 4.539e-04 4.540e-04 -3.343 -3.343 0.000 30.26 CO2 4.539e-04 4.539e-04 -3.343 -3.343 0.000 30.26
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.58 HCO3- 3.280e-04 3.200e-04 -3.484 -3.495 -0.011 24.58
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66
MgHCO3+ 1.003e-07 9.780e-08 -6.999 -7.010 -0.011 5.47 NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41
NaHCO3 4.180e-08 4.181e-08 -7.379 -7.379 0.000 29.13 MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.02 CO3-2 2.627e-08 2.378e-08 -7.581 -7.624 -0.043 -4.41
CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60
MgCO3 5.928e-10 5.928e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
NaCO3- 5.932e-11 5.786e-11 -10.227 -10.238 -0.011 -2.88 NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -17.48 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50
CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0)
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
Cl 1.400e-05 Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.06 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
H(0) 5.636e-24 H(0) 5.636e-24
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
K 2.800e-05 K 2.800e-05
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 8.92 K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0)
Mg 2.900e-05 Mg 2.900e-05
Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.56 Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.780e-08 -6.999 -7.010 -0.011 5.47 MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
MgCO3 5.928e-10 5.928e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Na 1.340e-04 Na 1.340e-04
Na+ 1.340e-04 1.306e-04 -3.873 -3.884 -0.011 -1.21 Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.40
NaHCO3 4.180e-08 4.181e-08 -7.379 -7.379 0.000 29.13 NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41
NaSO4- 5.969e-09 5.822e-09 -8.224 -8.235 -0.011 27.27 NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41
NaCO3- 5.932e-11 5.786e-11 -10.227 -10.238 -0.011 -2.88 NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67
NaOH 2.095e-22 2.095e-22 -21.679 -21.679 0.000 (0)
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 -45.280 -45.280 0.000 30.40
S(6) 1.000e-05 S(6) 1.000e-05
SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 13.27 SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 13.98
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84
NaSO4- 5.969e-09 5.822e-09 -8.224 -8.235 -0.011 27.27 NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0)
HSO4- 5.593e-10 5.455e-10 -9.252 -9.263 -0.011 35.16 HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0)
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
@ -155,7 +156,7 @@ 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 -4.96 -9.20 -4.24 CaSO4 Anhydrite -4.93 -9.20 -4.28 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3 Aragonite -3.44 -11.78 -8.34 CaCO3
Calcite -3.30 -11.78 -8.48 CaCO3 Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2 Chalcedony -0.01 -3.56 -3.55 SiO2
@ -165,12 +166,13 @@ Si 2.730e-04
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.62 -9.20 -4.58 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 -10.33 -8.75 1.58 NaCl Halite -10.32 -8.75 1.57 NaCl
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.39 -45.28 -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
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
@ -214,53 +216,54 @@ Initial solution 2.
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00
OH- 6.587e-08 6.323e-08 -7.181 -7.199 -0.018 -4.07 OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.199e-03 C(4) 1.199e-03
HCO3- 8.907e-04 8.557e-04 -3.050 -3.068 -0.017 24.59 HCO3- 8.903e-04 8.554e-04 -3.050 -3.068 -0.017 24.60
CO2 3.049e-04 3.049e-04 -3.516 -3.516 0.000 30.26 CO2 3.047e-04 3.048e-04 -3.516 -3.516 0.000 30.26
CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48
CO3-2 2.971e-07 2.532e-07 -6.527 -6.597 -0.069 -3.96 NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41
NaHCO3 2.126e-07 2.127e-07 -6.672 -6.672 0.000 29.13 CO3-2 2.970e-07 2.531e-07 -6.527 -6.597 -0.069 -4.35
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60
MgCO3 1.444e-08 1.444e-08 -7.841 -7.840 0.000 -17.09 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
NaCO3- 1.220e-09 1.172e-09 -8.914 -8.931 -0.017 -2.86 NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -17.43 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60
CaOH+ 2.382e-10 2.290e-10 -9.623 -9.640 -0.017 (0) CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.07 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
H(0) 3.555e-25 H(0) 3.555e-25
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
K 4.000e-05 K 4.000e-05
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 8.94 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01
KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0) KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0)
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.51 Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
MgCO3 1.444e-08 1.444e-08 -7.841 -7.840 0.000 -17.09 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0)
Na 2.590e-04 Na 2.590e-04
Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.19 Na+ 2.585e-04 2.482e-04 -3.588 -3.605 -0.018 -1.38
NaHCO3 2.126e-07 2.127e-07 -6.672 -6.672 0.000 29.13 NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41
NaSO4- 2.638e-08 2.534e-08 -7.579 -7.596 -0.017 27.29 NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44
NaCO3- 1.220e-09 1.172e-09 -8.914 -8.931 -0.017 -2.86 NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66
NaOH 1.585e-21 1.585e-21 -20.800 -20.800 0.000 (0)
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 -42.880 -42.880 0.000 30.40
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 13.31 SO4-2 2.389e-05 2.035e-05 -4.622 -4.692 -0.070 14.03
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84
NaSO4- 2.638e-08 2.534e-08 -7.579 -7.596 -0.017 27.29 NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44
KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0) KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0)
HSO4- 3.264e-10 3.135e-10 -9.486 -9.504 -0.018 35.17 HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0)
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- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
@ -270,7 +273,7 @@ Si 4.100e-04
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.11 -8.35 -4.24 CaSO4 Anhydrite -4.07 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3 Aragonite -1.92 -10.26 -8.34 CaCO3
Calcite -1.78 -10.26 -8.48 CaCO3 Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2 Chalcedony 0.16 -3.39 -3.55 SiO2
@ -280,12 +283,13 @@ Si 4.100e-04
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.77 -8.35 -4.58 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 -9.73 -8.15 1.58 NaCl Halite -9.72 -8.15 1.57 NaCl
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.99 -42.88 -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
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
@ -298,11 +302,11 @@ Using Cl1 standard precision optimization routine.
Solution 1: Solution 1:
Input Delta Input+Delta Input Delta Input+Delta
pH 6.200e+00 + 1.246e-02 = 6.212e+00 pH 6.200e+00 + 1.247e-02 = 6.212e+00
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 C(4) 7.824e-04 + 0.000e+00 = 7.824e-04
Ca 7.800e-05 + -3.900e-06 = 7.410e-05 Ca 7.800e-05 + -3.900e-06 = 7.410e-05
Cl 1.400e-05 + 0.000e+00 = 1.400e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -317,7 +321,7 @@ Solution 1:
Solution 2: Solution 2:
Input Delta Input+Delta Input Delta Input+Delta
pH 6.800e+00 + -3.407e-03 = 6.797e+00 pH 6.800e+00 + -3.408e-03 = 6.797e+00
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -342,7 +346,7 @@ Phase mole transfers: Minimum Maximum
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O
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)2 Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2
CO2(g) 2.928e-04 2.363e-04 3.563e-04 CO2 CO2(g) 2.928e-04 2.362e-04 3.563e-04 CO2
Calcite 1.240e-04 1.007e-04 1.309e-04 CaCO3 Calcite 1.240e-04 1.007e-04 1.309e-04 CaCO3
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8
@ -360,11 +364,11 @@ Model contains minimum number of phases.
Solution 1: Solution 1:
Input Delta Input+Delta Input Delta Input+Delta
pH 6.200e+00 + 1.246e-02 = 6.212e+00 pH 6.200e+00 + 1.247e-02 = 6.212e+00
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 C(4) 7.824e-04 + 0.000e+00 = 7.824e-04
Ca 7.800e-05 + -3.900e-06 = 7.410e-05 Ca 7.800e-05 + -3.900e-06 = 7.410e-05
Cl 1.400e-05 + 0.000e+00 = 1.400e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -379,7 +383,7 @@ Solution 1:
Solution 2: Solution 2:
Input Delta Input+Delta Input Delta Input+Delta
pH 6.800e+00 + -3.408e-03 = 6.797e+00 pH 6.800e+00 + -3.409e-03 = 6.797e+00
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -403,7 +407,7 @@ Phase mole transfers: Minimum Maximum
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Halite 1.600e-05 1.490e-05 1.710e-05 NaCl
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O
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) 3.061e-04 2.490e-04 3.703e-04 CO2 CO2(g) 3.061e-04 2.490e-04 3.702e-04 CO2
Calcite 1.106e-04 8.680e-05 1.182e-04 CaCO3 Calcite 1.106e-04 8.680e-05 1.182e-04 CaCO3
Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2

286
ex17b.out
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@ -219,7 +219,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -1.28 -5.51 -4.22 0.000e+00 0 0.000e+00 Anhydrite -1.28 -5.51 -4.22 0.000e+00 0 0.000e+00
Bischofite -8.02 -3.57 4.46 0.000e+00 0 0.000e+00 Bischofite -8.02 -3.57 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.309e-13
Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00 Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00
Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00 Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00
Epsomite -2.95 -4.83 -1.88 0.000e+00 0 0.000e+00 Epsomite -2.95 -4.83 -1.88 0.000e+00 0 0.000e+00
@ -258,8 +258,8 @@ Polyhalite -9.68 -23.43 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 1 Iterations = 13
Gamma iterations = 1 Gamma iterations = 5
Osmotic coefficient = 0.89851 Osmotic coefficient = 0.89851
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.110132e+02 Total H = 1.110132e+02
@ -370,7 +370,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.78 -5.01 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.78 -5.01 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.82 -2.36 4.46 0.000e+00 0 0.000e+00 Bischofite -6.82 -2.36 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.904e-04 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.904e-04
Calcite -0.00 -8.41 -8.41 0.000e+00 3.020e-04 3.020e-04 Calcite 0.00 -8.41 -8.41 0.000e+00 3.020e-04 3.020e-04
Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00 Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00
Epsomite -2.45 -4.34 -1.88 0.000e+00 0 0.000e+00 Epsomite -2.45 -4.34 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.91 -8.15 -5.25 0.000e+00 0 0.000e+00 Glauberite -2.91 -8.15 -5.25 0.000e+00 0 0.000e+00
@ -408,8 +408,8 @@ Polyhalite -7.21 -20.95 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 14 Iterations = 20
Gamma iterations = 3 Gamma iterations = 5
Osmotic coefficient = 0.91486 Osmotic coefficient = 0.91486
Density of water = 0.99706 Density of water = 0.99706
Total H = 3.901324e+01 Total H = 3.901324e+01
@ -458,7 +458,7 @@ S(6) 4.345e-02
Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.13 -14.01 -10.88 Mg(OH)2 Brucite -3.13 -14.01 -10.88 Mg(OH)2
Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2
@ -520,7 +520,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.66 -4.89 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.66 -4.89 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00 Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.246e-05 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.246e-05
Calcite 0.00 -8.41 -8.41 3.020e-04 3.365e-04 3.451e-05 Calcite -0.00 -8.41 -8.41 3.020e-04 3.365e-04 3.451e-05
Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00 Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00
Epsomite -2.35 -4.23 -1.88 0.000e+00 0 0.000e+00 Epsomite -2.35 -4.23 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.57 -7.81 -5.25 0.000e+00 0 0.000e+00 Glauberite -2.57 -7.81 -5.25 0.000e+00 0 0.000e+00
@ -558,8 +558,8 @@ Polyhalite -6.65 -20.39 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 7 Iterations = 15
Gamma iterations = 3 Gamma iterations = 5
Osmotic coefficient = 0.92627 Osmotic coefficient = 0.92627
Density of water = 0.99706 Density of water = 0.99706
Total H = 3.101324e+01 Total H = 3.101324e+01
@ -586,7 +586,7 @@ Ca 1.970e-02
Cl 1.049e+00 Cl 1.049e+00
Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231 19.08 Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231 19.08
K 1.775e-02 K 1.775e-02
K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 10.02 K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 10.01
Mg 1.005e-01 Mg 1.005e-01
Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563 -19.97 Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563 -19.97
MgCO3 1.952e-05 1.952e-05 -4.709 -4.709 0.000 -17.09 MgCO3 1.952e-05 1.952e-05 -4.709 -4.709 0.000 -17.09
@ -608,7 +608,7 @@ S(6) 5.466e-02
Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.13 -14.01 -10.88 Mg(OH)2 Brucite -3.13 -14.01 -10.88 Mg(OH)2
Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3 Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2
@ -670,7 +670,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.49 -4.72 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.49 -4.72 -4.22 0.000e+00 0 0.000e+00
Bischofite -6.14 -1.68 4.46 0.000e+00 0 0.000e+00 Bischofite -6.14 -1.68 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.099e-05 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.099e-05
Calcite 0.00 -8.41 -8.41 3.365e-04 3.696e-04 3.312e-05 Calcite -0.00 -8.41 -8.41 3.365e-04 3.696e-04 3.312e-05
Carnallite -7.93 -3.60 4.33 0.000e+00 0 0.000e+00 Carnallite -7.93 -3.60 4.33 0.000e+00 0 0.000e+00
Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00 Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00
Glauberite -2.11 -7.36 -5.25 0.000e+00 0 0.000e+00 Glauberite -2.11 -7.36 -5.25 0.000e+00 0 0.000e+00
@ -708,8 +708,8 @@ Polyhalite -5.88 -19.62 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9 Iterations = 16
Gamma iterations = 3 Gamma iterations = 5
Osmotic coefficient = 0.94891 Osmotic coefficient = 0.94891
Density of water = 0.99706 Density of water = 0.99706
Total H = 2.301324e+01 Total H = 2.301324e+01
@ -758,7 +758,7 @@ S(6) 7.366e-02
Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.11 -13.99 -10.88 Mg(OH)2 Brucite -3.11 -13.99 -10.88 Mg(OH)2
Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3 Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2
@ -848,7 +848,7 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00
pH = 7.588 Charge balance pH = 7.588 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 148315 Specific Conductance (uS/cm, 25 oC) = 148315
Density (g/cm3) = 1.09027 Density (g/cm3) = 1.09026
Volume (L) = 0.14206 Volume (L) = 0.14206
Activity of water = 0.923 Activity of water = 0.923
Ionic strength = 2.744e+00 Ionic strength = 2.744e+00
@ -858,8 +858,8 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 11 Iterations = 18
Gamma iterations = 4 Gamma iterations = 5
Osmotic coefficient = 1.00525 Osmotic coefficient = 1.00525
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.501023e+01 Total H = 1.501023e+01
@ -877,7 +877,7 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00
Br 3.255e-03 Br 3.255e-03
Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190 26.34 Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190 26.34
C(4) 5.010e-04 C(4) 5.010e-04
HCO3- 4.499e-04 1.783e-04 -3.347 -3.749 -0.402 31.12 HCO3- 4.499e-04 1.783e-04 -3.347 -3.749 -0.402 31.13
MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000 -17.09 MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000 -17.09
CO3-2 1.836e-05 3.159e-07 -4.736 -6.500 -1.764 3.96 CO3-2 1.836e-05 3.159e-07 -4.736 -6.500 -1.764 3.96
CO2 7.285e-06 1.096e-05 -5.138 -4.960 0.177 30.26 CO2 7.285e-06 1.096e-05 -5.138 -4.960 0.177 30.26
@ -1008,8 +1008,8 @@ Polyhalite -4.63 -18.37 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 8 Iterations = 16
Gamma iterations = 3 Gamma iterations = 5
Osmotic coefficient = 1.03297 Osmotic coefficient = 1.03297
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.300694e+01 Total H = 1.300694e+01
@ -1158,8 +1158,8 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 8 Iterations = 17
Gamma iterations = 3 Gamma iterations = 5
Osmotic coefficient = 1.07237 Osmotic coefficient = 1.07237
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.100345e+01 Total H = 1.100345e+01
@ -1177,9 +1177,9 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00
Br 4.440e-03 Br 4.440e-03
Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168 26.59 Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168 26.59
C(4) 5.121e-04 C(4) 5.121e-04
HCO3- 4.409e-04 1.530e-04 -3.356 -3.815 -0.460 33.01 HCO3- 4.409e-04 1.530e-04 -3.356 -3.815 -0.460 33.02
MgCO3 4.296e-05 4.296e-05 -4.367 -4.367 0.000 -17.09 MgCO3 4.296e-05 4.296e-05 -4.367 -4.367 0.000 -17.09
CO3-2 2.185e-05 2.411e-07 -4.661 -6.618 -1.957 5.44 CO3-2 2.185e-05 2.411e-07 -4.661 -6.618 -1.957 5.45
CO2 6.345e-06 1.096e-05 -5.198 -4.960 0.237 30.26 CO2 6.345e-06 1.096e-05 -5.198 -4.960 0.237 30.26
Ca 3.016e-02 Ca 3.016e-02
Ca+2 3.016e-02 1.627e-02 -1.521 -1.789 -0.268 -15.20 Ca+2 3.016e-02 1.627e-02 -1.521 -1.789 -0.268 -15.20
@ -1194,7 +1194,7 @@ Mg 2.832e-01
Na 2.566e+00 Na 2.566e+00
Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025 0.70 Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025 0.70
S(6) 1.294e-01 S(6) 1.294e-01
SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 24.12 SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 24.13
HSO4- 1.094e-08 5.638e-09 -7.961 -8.249 -0.288 41.74 HSO4- 1.094e-08 5.638e-09 -7.961 -8.249 -0.288 41.74
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1274,7 +1274,7 @@ Calcite 0.00 -8.41 -8.41 4.053e-04 4.082e-04 2.944e-06
Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00 Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00
Epsomite -1.73 -3.61 -1.88 0.000e+00 0 0.000e+00 Epsomite -1.73 -3.61 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.91 -6.15 -5.25 0.000e+00 0 0.000e+00 Glauberite -0.91 -6.15 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 2.447e-03 3.361e-03 9.141e-04 Gypsum -0.00 -4.58 -4.58 2.447e-03 3.361e-03 9.141e-04
Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00 Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00
Hexahydrite -1.91 -3.54 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -1.91 -3.54 -1.63 0.000e+00 0 0.000e+00
Kieserite -3.10 -3.22 -0.12 0.000e+00 0 0.000e+00 Kieserite -3.10 -3.22 -0.12 0.000e+00 0 0.000e+00
@ -1308,8 +1308,8 @@ Polyhalite -3.95 -17.69 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9 Iterations = 17
Gamma iterations = 4 Gamma iterations = 5
Osmotic coefficient = 1.13202 Osmotic coefficient = 1.13202
Density of water = 0.99706 Density of water = 0.99706
Total H = 8.999797e+00 Total H = 8.999797e+00
@ -1366,7 +1366,7 @@ S(6) 1.469e-01
Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O
Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2
Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.57 -0.06 1.50 H2O H2O(g) -1.57 -0.06 1.50 H2O
Halite -0.72 0.85 1.57 NaCl Halite -0.72 0.85 1.57 NaCl
Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O
@ -1420,7 +1420,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.17 -4.40 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.17 -4.40 -4.22 0.000e+00 0 0.000e+00
Bischofite -4.07 0.39 4.46 0.000e+00 0 0.000e+00 Bischofite -4.07 0.39 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.598e-06 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.598e-06
Calcite -0.00 -8.41 -8.41 4.082e-04 4.086e-04 3.617e-07 Calcite 0.00 -8.41 -8.41 4.082e-04 4.086e-04 3.617e-07
Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00 Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00
Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00 Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.53 -5.78 -5.25 0.000e+00 0 0.000e+00 Glauberite -0.53 -5.78 -5.25 0.000e+00 0 0.000e+00
@ -1458,8 +1458,8 @@ Polyhalite -3.34 -17.09 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 11 Iterations = 20
Gamma iterations = 4 Gamma iterations = 6
Osmotic coefficient = 1.23104 Osmotic coefficient = 1.23104
Density of water = 0.99706 Density of water = 0.99706
Total H = 6.996171e+00 Total H = 6.996171e+00
@ -1494,7 +1494,7 @@ Mg 4.454e-01
Na 4.036e+00 Na 4.036e+00
Na+ 4.036e+00 5.415e+00 0.606 0.734 0.128 1.32 Na+ 4.036e+00 5.415e+00 0.606 0.734 0.128 1.32
S(6) 1.746e-01 S(6) 1.746e-01
SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 26.50 SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 26.51
HSO4- 1.061e-08 4.957e-09 -7.974 -8.305 -0.330 42.00 HSO4- 1.061e-08 4.957e-09 -7.974 -8.305 -0.330 42.00
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1508,7 +1508,7 @@ S(6) 1.746e-01
Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O
Brucite -2.38 -13.26 -10.88 Mg(OH)2 Brucite -2.38 -13.26 -10.88 Mg(OH)2
Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2
@ -1570,12 +1570,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.09 -4.32 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.09 -4.32 -4.22 0.000e+00 0 0.000e+00
Bischofite -3.42 1.03 4.46 0.000e+00 0 0.000e+00 Bischofite -3.42 1.03 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.362e-06 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.362e-06
Calcite 0.00 -8.41 -8.41 4.086e-04 4.004e-04 -8.136e-06 Calcite -0.00 -8.41 -8.41 4.086e-04 4.004e-04 -8.136e-06
Carnallite -3.74 0.59 4.33 0.000e+00 0 0.000e+00 Carnallite -3.74 0.59 4.33 0.000e+00 0 0.000e+00
Epsomite -1.31 -3.19 -1.88 0.000e+00 0 0.000e+00 Epsomite -1.31 -3.19 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.02 -5.27 -5.25 0.000e+00 0 0.000e+00 Glauberite -0.02 -5.27 -5.25 0.000e+00 0 0.000e+00
Gypsum 0.00 -4.58 -4.58 4.268e-03 4.966e-03 6.990e-04 Gypsum 0.00 -4.58 -4.58 4.268e-03 4.966e-03 6.990e-04
Halite 0.00 1.57 1.57 0.000e+00 2.327e-02 2.327e-02 Halite -0.00 1.57 1.57 0.000e+00 2.327e-02 2.327e-02
Hexahydrite -1.42 -3.06 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -1.42 -3.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -2.28 -2.40 -0.12 0.000e+00 0 0.000e+00 Kieserite -2.28 -2.40 -0.12 0.000e+00 0 0.000e+00
Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00 Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00
@ -1608,8 +1608,8 @@ Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39
Iterations = 15 Iterations = 20
Gamma iterations = 5 Gamma iterations = 6
Osmotic coefficient = 1.37578 Osmotic coefficient = 1.37578
Density of water = 0.99706 Density of water = 0.99706
Total H = 4.993375e+00 Total H = 4.993375e+00
@ -1627,7 +1627,7 @@ Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00
Br 9.785e-03 Br 9.785e-03
Br- 9.785e-03 8.930e-03 -2.009 -2.049 -0.040 27.34 Br- 9.785e-03 8.930e-03 -2.009 -2.049 -0.040 27.34
C(4) 9.143e-04 C(4) 9.143e-04
HCO3- 5.083e-04 8.949e-05 -3.294 -4.048 -0.754 40.27 HCO3- 5.083e-04 8.949e-05 -3.294 -4.048 -0.754 40.28
MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09 MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09
CO3-2 3.187e-05 9.918e-08 -4.497 -7.004 -2.507 10.45 CO3-2 3.187e-05 9.918e-08 -4.497 -7.004 -2.507 10.45
CO2 3.709e-06 1.096e-05 -5.431 -4.960 0.471 30.26 CO2 3.709e-06 1.096e-05 -5.431 -4.960 0.471 30.26
@ -1636,13 +1636,13 @@ Ca 1.054e-02
Cl 5.998e+00 Cl 5.998e+00
Cl- 5.998e+00 3.852e+00 0.778 0.586 -0.192 20.28 Cl- 5.998e+00 3.852e+00 0.778 0.586 -0.192 20.28
K 1.103e-01 K 1.103e-01
K+ 1.103e-01 9.444e-02 -0.958 -1.025 -0.067 12.71 K+ 1.103e-01 9.444e-02 -0.958 -1.025 -0.067 12.72
Mg 6.241e-01 Mg 6.241e-01
Mg+2 6.235e-01 4.407e+00 -0.205 0.644 0.849 -17.19 Mg+2 6.235e-01 4.407e+00 -0.205 0.644 0.849 -17.19
MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09 MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09
MgOH+ 1.864e-04 1.226e-04 -3.730 -3.911 -0.182 (0) MgOH+ 1.864e-04 1.226e-04 -3.730 -3.911 -0.182 (0)
Na 5.138e+00 Na 5.138e+00
Na+ 5.138e+00 9.646e+00 0.711 0.984 0.274 1.79 Na+ 5.138e+00 9.646e+00 0.711 0.984 0.274 1.80
S(6) 2.291e-01 S(6) 2.291e-01
SO4-2 2.291e-01 1.211e-03 -0.640 -2.917 -2.277 28.20 SO4-2 2.291e-01 1.211e-03 -0.640 -2.917 -2.277 28.20
HSO4- 1.093e-08 4.766e-09 -7.961 -8.322 -0.360 42.17 HSO4- 1.093e-08 4.766e-09 -7.961 -8.322 -0.360 42.17
@ -1658,7 +1658,7 @@ S(6) 2.291e-01
Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.96 -12.84 -10.88 Mg(OH)2 Brucite -1.96 -12.84 -10.88 Mg(OH)2
Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3 Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -3.74 0.59 4.33 KMgCl3:6H2O Carnallite -3.74 0.59 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2 Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2
@ -1668,7 +1668,7 @@ S(6) 2.291e-01
Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2 Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.63 -0.13 1.50 H2O H2O(g) -1.63 -0.13 1.50 H2O
Halite 0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O
Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O
Kalicinite -5.35 -15.41 -10.06 KHCO3 Kalicinite -5.35 -15.41 -10.06 KHCO3
@ -1720,11 +1720,11 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.31 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.08 -4.31 -4.22 0.000e+00 0 0.000e+00
Bischofite -3.11 1.34 4.46 0.000e+00 0 0.000e+00 Bischofite -3.11 1.34 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.270e-06 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.270e-06
Calcite -0.00 -8.41 -8.41 4.004e-04 3.970e-04 -3.400e-06 Calcite 0.00 -8.41 -8.41 4.004e-04 3.970e-04 -3.400e-06
Carnallite -3.17 1.16 4.33 0.000e+00 0 0.000e+00 Carnallite -3.17 1.16 4.33 0.000e+00 0 0.000e+00
Epsomite -0.99 -2.87 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.99 -2.87 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 0.000e+00 2.034e-03 2.034e-03 Glauberite 0.00 -5.25 -5.25 0.000e+00 2.034e-03 2.034e-03
Gypsum 0.00 -4.58 -4.58 4.966e-03 3.182e-03 -1.784e-03 Gypsum -0.00 -4.58 -4.58 4.966e-03 3.182e-03 -1.784e-03
Halite -0.00 1.57 1.57 2.327e-02 1.303e-01 1.071e-01 Halite -0.00 1.57 1.57 2.327e-02 1.303e-01 1.071e-01
Hexahydrite -1.10 -2.73 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -1.10 -2.73 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.93 -2.05 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.93 -2.05 -0.12 0.000e+00 0 0.000e+00
@ -1758,8 +1758,8 @@ Polyhalite -1.50 -15.25 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62
Iterations = 12 Iterations = 25
Gamma iterations = 4 Gamma iterations = 6
Osmotic coefficient = 1.45089 Osmotic coefficient = 1.45089
Density of water = 0.99706 Density of water = 0.99706
Total H = 3.000512e+00 Total H = 3.000512e+00
@ -1771,7 +1771,7 @@ Polyhalite -1.50 -15.25 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.275e-06 1.848e-07 -5.895 -6.733 -0.839 6.03 OH- 1.275e-06 1.848e-07 -5.895 -6.733 -0.839 6.02
H+ 4.083e-09 3.983e-08 -8.389 -7.400 0.989 0.00 H+ 4.083e-09 3.983e-08 -8.389 -7.400 0.989 0.00
H2O 5.551e+01 7.307e-01 1.744 -0.136 0.000 18.07 H2O 5.551e+01 7.307e-01 1.744 -0.136 0.000 18.07
Br 1.628e-02 Br 1.628e-02
@ -1782,7 +1782,7 @@ C(4) 1.489e-03
CO3-2 6.550e-05 1.053e-07 -4.184 -6.978 -2.794 11.26 CO3-2 6.550e-05 1.053e-07 -4.184 -6.978 -2.794 11.26
CO2 3.528e-06 1.096e-05 -5.453 -4.960 0.492 30.26 CO2 3.528e-06 1.096e-05 -5.453 -4.960 0.492 30.26
Ca 8.447e-03 Ca 8.447e-03
Ca+2 8.447e-03 3.727e-02 -2.073 -1.429 0.645 -13.50 Ca+2 8.447e-03 3.727e-02 -2.073 -1.429 0.645 -13.51
Cl 6.020e+00 Cl 6.020e+00
Cl- 6.020e+00 3.970e+00 0.780 0.599 -0.181 20.37 Cl- 6.020e+00 3.970e+00 0.780 0.599 -0.181 20.37
K 1.835e-01 K 1.835e-01
@ -1808,15 +1808,15 @@ S(6) 2.968e-01
Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.62 -12.50 -10.88 Mg(OH)2 Brucite -1.62 -12.50 -10.88 Mg(OH)2
Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -3.17 1.16 4.33 KMgCl3:6H2O Carnallite -3.17 1.16 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2 Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2
Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O
Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2 Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O H2O(g) -1.64 -0.14 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O
@ -1870,11 +1870,11 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.08 -4.30 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.08 -4.30 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.98 1.47 4.46 0.000e+00 0 0.000e+00 Bischofite -2.98 1.47 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06
Calcite -0.00 -8.41 -8.41 3.970e-04 3.941e-04 -2.972e-06 Calcite 0.00 -8.41 -8.41 3.970e-04 3.941e-04 -2.972e-06
Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00 Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00
Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 2.034e-03 2.551e-03 5.174e-04 Glauberite -0.00 -5.25 -5.25 2.034e-03 2.551e-03 5.174e-04
Gypsum 0.00 -4.58 -4.58 3.182e-03 2.724e-03 -4.587e-04 Gypsum -0.00 -4.58 -4.58 3.182e-03 2.724e-03 -4.587e-04
Halite -0.00 1.57 1.57 1.303e-01 1.569e-01 2.656e-02 Halite -0.00 1.57 1.57 1.303e-01 1.569e-01 2.656e-02
Hexahydrite -0.98 -2.61 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.98 -2.61 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.79 -1.91 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.79 -1.91 -0.12 0.000e+00 0 0.000e+00
@ -1908,8 +1908,8 @@ Polyhalite -1.16 -14.91 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74
Iterations = 9 Iterations = 22
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.49143 Osmotic coefficient = 1.49143
Density of water = 0.99706 Density of water = 0.99706
Total H = 2.502346e+00 Total H = 2.502346e+00
@ -1958,7 +1958,7 @@ S(6) 3.303e-01
Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.49 -12.37 -10.88 Mg(OH)2 Brucite -1.49 -12.37 -10.88 Mg(OH)2
Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2 Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.94 1.39 4.33 KMgCl3:6H2O Carnallite -2.94 1.39 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2 Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2
@ -1966,7 +1966,7 @@ S(6) 3.303e-01
Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2 Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O H2O(g) -1.64 -0.14 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O
@ -2023,9 +2023,9 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.506e-06
Calcite -0.00 -8.41 -8.41 3.941e-04 3.876e-04 -6.469e-06 Calcite -0.00 -8.41 -8.41 3.941e-04 3.876e-04 -6.469e-06
Carnallite -2.64 1.69 4.33 0.000e+00 0 0.000e+00 Carnallite -2.64 1.69 4.33 0.000e+00 0 0.000e+00
Epsomite -0.71 -2.59 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.71 -2.59 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 2.551e-03 2.909e-03 3.576e-04 Glauberite -0.00 -5.25 -5.25 2.551e-03 2.909e-03 3.576e-04
Gypsum -0.00 -4.58 -4.58 2.724e-03 2.427e-03 -2.966e-04 Gypsum 0.00 -4.58 -4.58 2.724e-03 2.427e-03 -2.966e-04
Halite 0.00 1.57 1.57 1.569e-01 1.834e-01 2.651e-02 Halite -0.00 1.57 1.57 1.569e-01 1.834e-01 2.651e-02
Hexahydrite -0.81 -2.45 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.81 -2.45 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.60 -1.72 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.60 -1.72 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00 Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00
@ -2048,7 +2048,7 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00
pH = 7.406 Charge balance pH = 7.406 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 515133 Specific Conductance (uS/cm, 25 oC) = 515133
Density (g/cm3) = 1.23219 Density (g/cm3) = 1.23221
Volume (L) = 0.02068 Volume (L) = 0.02068
Activity of water = 0.716 Activity of water = 0.716
Ionic strength = 8.890e+00 Ionic strength = 8.890e+00
@ -2058,8 +2058,8 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90
Iterations = 10 Iterations = 20
Gamma iterations = 4 Gamma iterations = 6
Osmotic coefficient = 1.55543 Osmotic coefficient = 1.55543
Density of water = 0.99706 Density of water = 0.99706
Total H = 2.003533e+00 Total H = 2.003533e+00
@ -2071,18 +2071,18 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.883e-06 1.836e-07 -5.725 -6.736 -1.011 6.97 OH- 1.883e-06 1.836e-07 -5.725 -6.736 -1.011 6.96
H+ 3.323e-09 3.927e-08 -8.479 -7.406 1.073 0.00 H+ 3.323e-09 3.927e-08 -8.479 -7.406 1.073 0.00
H2O 5.551e+01 7.157e-01 1.744 -0.145 0.000 18.07 H2O 5.551e+01 7.157e-01 1.744 -0.145 0.000 18.07
Br 2.439e-02 Br 2.439e-02
Br- 2.439e-02 2.652e-02 -1.613 -1.576 0.036 27.59 Br- 2.439e-02 2.652e-02 -1.613 -1.576 0.036 27.59
C(4) 2.599e-03 C(4) 2.599e-03
MgCO3 1.718e-03 1.718e-03 -2.765 -2.765 0.000 -17.09 MgCO3 1.718e-03 1.718e-03 -2.765 -2.765 0.000 -17.09
HCO3- 7.320e-04 9.100e-05 -3.135 -4.041 -0.905 43.25 HCO3- 7.320e-04 9.100e-05 -3.135 -4.041 -0.905 43.24
CO3-2 1.452e-04 1.061e-07 -3.838 -6.974 -3.136 12.31 CO3-2 1.452e-04 1.061e-07 -3.838 -6.974 -3.136 12.30
CO2 3.281e-06 1.096e-05 -5.484 -4.960 0.524 30.26 CO2 3.281e-06 1.096e-05 -5.484 -4.960 0.524 30.26
Ca 6.539e-03 Ca 6.539e-03
Ca+2 6.539e-03 3.698e-02 -2.185 -1.432 0.753 -13.17 Ca+2 6.539e-03 3.698e-02 -2.185 -1.432 0.753 -13.18
Cl 6.075e+00 Cl 6.075e+00
Cl- 6.075e+00 4.154e+00 0.784 0.618 -0.165 20.47 Cl- 6.075e+00 4.154e+00 0.784 0.618 -0.165 20.47
K 2.748e-01 K 2.748e-01
@ -2094,7 +2094,7 @@ Mg 1.555e+00
Na 3.609e+00 Na 3.609e+00
Na+ 3.609e+00 8.943e+00 0.557 0.951 0.394 2.20 Na+ 3.609e+00 8.943e+00 0.557 0.951 0.394 2.20
S(6) 3.893e-01 S(6) 3.893e-01
SO4-2 3.893e-01 1.387e-03 -0.410 -2.858 -2.448 29.58 SO4-2 3.893e-01 1.387e-03 -0.410 -2.858 -2.448 29.57
HSO4- 8.131e-09 5.188e-09 -8.090 -8.285 -0.195 42.29 HSO4- 8.131e-09 5.188e-09 -8.090 -8.285 -0.195 42.29
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2115,10 +2115,10 @@ S(6) 3.893e-01
Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O
Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.65 -0.15 1.50 H2O H2O(g) -1.65 -0.15 1.50 H2O
Halite 0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O
Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O
Kalicinite -4.90 -14.95 -10.06 KHCO3 Kalicinite -4.90 -14.95 -10.06 KHCO3
@ -2170,7 +2170,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.05 -4.28 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.05 -4.28 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.64 1.82 4.46 0.000e+00 0 0.000e+00 Bischofite -2.64 1.82 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.362e-06 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.362e-06
Calcite 0.00 -8.41 -8.41 3.876e-04 3.777e-04 -9.938e-06 Calcite -0.00 -8.41 -8.41 3.876e-04 3.777e-04 -9.938e-06
Carnallite -2.35 1.98 4.33 0.000e+00 0 0.000e+00 Carnallite -2.35 1.98 4.33 0.000e+00 0 0.000e+00
Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 2.909e-03 2.946e-03 3.731e-05 Glauberite 0.00 -5.25 -5.25 2.909e-03 2.946e-03 3.731e-05
@ -2198,7 +2198,7 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00
pH = 7.410 Charge balance pH = 7.410 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 539390 Specific Conductance (uS/cm, 25 oC) = 539390
Density (g/cm3) = 1.24050 Density (g/cm3) = 1.24052
Volume (L) = 0.01709 Volume (L) = 0.01709
Activity of water = 0.704 Activity of water = 0.704
Ionic strength = 9.513e+00 Ionic strength = 9.513e+00
@ -2208,8 +2208,8 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06
Iterations = 10 Iterations = 24
Gamma iterations = 4 Gamma iterations = 6
Osmotic coefficient = 1.62789 Osmotic coefficient = 1.62789
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.651494e+00 Total H = 1.651494e+00
@ -2221,15 +2221,15 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.395e-06 1.822e-07 -5.621 -6.739 -1.119 7.63 OH- 2.395e-06 1.822e-07 -5.621 -6.739 -1.119 7.62
H+ 2.854e-09 3.893e-08 -8.545 -7.410 1.135 0.00 H+ 2.854e-09 3.893e-08 -8.545 -7.410 1.135 0.00
H2O 5.551e+01 7.041e-01 1.744 -0.152 0.000 18.07 H2O 5.551e+01 7.041e-01 1.744 -0.152 0.000 18.07
Br 2.959e-02 Br 2.959e-02
Br- 2.959e-02 3.424e-02 -1.529 -1.465 0.063 27.69 Br- 2.959e-02 3.424e-02 -1.529 -1.465 0.063 27.69
C(4) 3.729e-03 C(4) 3.729e-03
MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09 MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09
HCO3- 8.487e-04 9.030e-05 -3.071 -4.044 -0.973 44.45 HCO3- 8.487e-04 9.030e-05 -3.071 -4.044 -0.973 44.43
CO3-2 2.356e-04 1.062e-07 -3.628 -6.974 -3.346 13.04 CO3-2 2.356e-04 1.062e-07 -3.628 -6.974 -3.346 13.03
CO2 3.098e-06 1.096e-05 -5.509 -4.960 0.549 30.26 CO2 3.098e-06 1.096e-05 -5.509 -4.960 0.549 30.26
Ca 5.448e-03 Ca 5.448e-03
Ca+2 5.448e-03 3.695e-02 -2.264 -1.432 0.831 -12.94 Ca+2 5.448e-03 3.695e-02 -2.264 -1.432 0.831 -12.94
@ -2238,13 +2238,13 @@ Cl 6.117e+00
K 3.334e-01 K 3.334e-01
K+ 3.334e-01 3.410e-01 -0.477 -0.467 0.010 13.65 K+ 3.334e-01 3.410e-01 -0.477 -0.467 0.010 13.65
Mg 1.887e+00 Mg 1.887e+00
Mg+2 1.883e+00 2.935e+01 0.275 1.468 1.193 -16.26 Mg+2 1.883e+00 2.935e+01 0.275 1.468 1.193 -16.27
MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09 MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09
MgOH+ 9.920e-04 8.242e-04 -3.003 -3.084 -0.080 (0) MgOH+ 9.920e-04 8.242e-04 -3.003 -3.084 -0.080 (0)
Na 3.121e+00 Na 3.121e+00
Na+ 3.121e+00 8.652e+00 0.494 0.937 0.443 2.36 Na+ 3.121e+00 8.652e+00 0.494 0.937 0.443 2.35
S(6) 4.667e-01 S(6) 4.667e-01
SO4-2 4.667e-01 1.434e-03 -0.331 -2.843 -2.512 30.10 SO4-2 4.667e-01 1.434e-03 -0.331 -2.843 -2.512 30.09
HSO4- 7.368e-09 5.319e-09 -8.133 -8.274 -0.142 42.34 HSO4- 7.368e-09 5.319e-09 -8.133 -8.274 -0.142 42.34
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2258,7 +2258,7 @@ S(6) 4.667e-01
Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.13 -12.01 -10.88 Mg(OH)2 Brucite -1.13 -12.01 -10.88 Mg(OH)2
Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3 Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -2.35 1.98 4.33 KMgCl3:6H2O Carnallite -2.35 1.98 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2
@ -2324,7 +2324,7 @@ Calcite -0.00 -8.41 -8.41 3.777e-04 3.731e-04 -4.596e-06
Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00 Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00
Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 2.946e-03 2.894e-03 -5.167e-05 Glauberite -0.00 -5.25 -5.25 2.946e-03 2.894e-03 -5.167e-05
Gypsum -0.00 -4.58 -4.58 2.437e-03 2.503e-03 6.638e-05 Gypsum 0.00 -4.58 -4.58 2.437e-03 2.503e-03 6.638e-05
Halite -0.00 1.57 1.57 2.020e-01 2.073e-01 5.297e-03 Halite -0.00 1.57 1.57 2.020e-01 2.073e-01 5.297e-03
Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.34 -1.46 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.34 -1.46 -0.12 0.000e+00 0 0.000e+00
@ -2358,8 +2358,8 @@ Polyhalite -0.11 -13.86 -13.74 0.000e+00 0 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11
Iterations = 8 Iterations = 42
Gamma iterations = 3 Gamma iterations = 8
Osmotic coefficient = 1.65552 Osmotic coefficient = 1.65552
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.551229e+00 Total H = 1.551229e+00
@ -2416,7 +2416,7 @@ S(6) 4.995e-01
Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O H2O(g) -1.66 -0.16 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O
@ -2478,7 +2478,7 @@ Gypsum 0.00 -4.58 -4.58 2.503e-03 2.540e-03 3.668e-05
Halite -0.00 1.57 1.57 2.073e-01 2.128e-01 5.477e-03 Halite -0.00 1.57 1.57 2.073e-01 2.128e-01 5.477e-03
Hexahydrite -0.54 -2.18 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.54 -2.18 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.26 -1.39 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.26 -1.39 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04 Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2508,8 +2508,8 @@ Polyhalite -0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17
Iterations = 8 Iterations = 22
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.68640 Osmotic coefficient = 1.68640
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.450522e+00 Total H = 1.450522e+00
@ -2584,7 +2584,7 @@ S(6) 5.348e-01
Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O
Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O
Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.61 -13.85 -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 -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.67 0.23 0.90 KCl Sylvite -0.67 0.23 0.90 KCl
@ -2625,7 +2625,7 @@ Carnallite -2.14 2.19 4.33 0.000e+00 0 0.000e+00
Epsomite -0.40 -2.29 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.40 -2.29 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 2.592e-03 1.882e-03 -7.103e-04 Glauberite -0.00 -5.25 -5.25 2.592e-03 1.882e-03 -7.103e-04
Gypsum -0.00 -4.58 -4.58 2.540e-03 2.479e-03 -6.092e-05 Gypsum -0.00 -4.58 -4.58 2.540e-03 2.479e-03 -6.092e-05
Halite 0.00 1.57 1.57 2.128e-01 2.186e-01 5.797e-03 Halite -0.00 1.57 1.57 2.128e-01 2.186e-01 5.797e-03
Hexahydrite -0.49 -2.12 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.49 -2.12 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.20 -1.32 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.20 -1.32 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04 Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04
@ -2648,7 +2648,7 @@ Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04
pH = 7.411 Charge balance pH = 7.411 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 563614 Specific Conductance (uS/cm, 25 oC) = 563614
Density (g/cm3) = 1.24996 Density (g/cm3) = 1.24995
Volume (L) = 0.01400 Volume (L) = 0.01400
Activity of water = 0.690 Activity of water = 0.690
Ionic strength = 1.022e+01 Ionic strength = 1.022e+01
@ -2658,8 +2658,8 @@ Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 9 Iterations = 20
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.72044 Osmotic coefficient = 1.72044
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.349198e+00 Total H = 1.349198e+00
@ -2718,7 +2718,7 @@ S(6) 5.679e-01
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O H2O(g) -1.66 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O
Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O
Kalicinite -4.79 -14.85 -10.06 KHCO3 Kalicinite -4.79 -14.85 -10.06 KHCO3
@ -2773,12 +2773,12 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.689e-07
Calcite 0.00 -8.41 -8.41 3.636e-04 3.573e-04 -6.271e-06 Calcite 0.00 -8.41 -8.41 3.636e-04 3.573e-04 -6.271e-06
Carnallite -2.11 2.22 4.33 0.000e+00 0 0.000e+00 Carnallite -2.11 2.22 4.33 0.000e+00 0 0.000e+00
Epsomite -0.35 -2.23 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.35 -2.23 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.24 -5.25 1.882e-03 1.168e-03 -7.140e-04 Glauberite 0.00 -5.25 -5.25 1.882e-03 1.168e-03 -7.140e-04
Gypsum 0.00 -4.58 -4.58 2.479e-03 2.468e-03 -1.114e-05 Gypsum 0.00 -4.58 -4.58 2.479e-03 2.468e-03 -1.114e-05
Halite -0.00 1.57 1.57 2.186e-01 2.244e-01 5.779e-03 Halite -0.00 1.57 1.57 2.186e-01 2.244e-01 5.779e-03
Hexahydrite -0.43 -2.06 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.43 -2.06 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.12 -1.24 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.12 -1.24 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04 Polyhalite -0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2798,7 +2798,7 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04
pH = 7.409 Charge balance pH = 7.409 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 571695 Specific Conductance (uS/cm, 25 oC) = 571695
Density (g/cm3) = 1.25344 Density (g/cm3) = 1.25343
Volume (L) = 0.01295 Volume (L) = 0.01295
Activity of water = 0.685 Activity of water = 0.685
Ionic strength = 1.050e+01 Ionic strength = 1.050e+01
@ -2808,8 +2808,8 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34
Iterations = 9 Iterations = 21
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.76136 Osmotic coefficient = 1.76136
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.247764e+00 Total H = 1.247764e+00
@ -2865,7 +2865,7 @@ S(6) 6.105e-01
Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O
Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.16 1.50 H2O H2O(g) -1.67 -0.16 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
@ -2884,7 +2884,7 @@ S(6) 6.105e-01
Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O
Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O
Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.65 -13.88 -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 -0.75 0.15 0.90 KCl Sylvite -0.75 0.15 0.90 KCl
@ -2923,9 +2923,9 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.265e-07
Calcite 0.00 -8.41 -8.41 3.573e-04 3.523e-04 -5.004e-06 Calcite 0.00 -8.41 -8.41 3.573e-04 3.523e-04 -5.004e-06
Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00 Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00
Epsomite -0.31 -2.19 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.31 -2.19 -1.88 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.25 -5.25 1.168e-03 7.331e-04 -4.345e-04 Glauberite -0.00 -5.25 -5.25 1.168e-03 7.331e-04 -4.345e-04
Gypsum 0.00 -4.58 -4.58 2.468e-03 2.493e-03 2.524e-05 Gypsum 0.00 -4.58 -4.58 2.468e-03 2.493e-03 2.524e-05
Halite 0.00 1.57 1.57 2.244e-01 2.279e-01 3.459e-03 Halite -0.00 1.57 1.57 2.244e-01 2.279e-01 3.459e-03
Hexahydrite -0.39 -2.02 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.39 -2.02 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.06 -1.19 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.06 -1.19 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04 Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04
@ -2958,8 +2958,8 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40
Iterations = 7 Iterations = 66
Gamma iterations = 3 Gamma iterations = 10
Osmotic coefficient = 1.79008 Osmotic coefficient = 1.79008
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.186825e+00 Total H = 1.186825e+00
@ -2971,7 +2971,7 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.802e-06 1.758e-07 -5.420 -6.755 -1.335 8.86 OH- 3.802e-06 1.758e-07 -5.420 -6.755 -1.335 8.87
H+ 2.149e-09 3.904e-08 -8.668 -7.408 1.259 0.00 H+ 2.149e-09 3.904e-08 -8.668 -7.408 1.259 0.00
H2O 5.551e+01 6.811e-01 1.744 -0.167 0.000 18.07 H2O 5.551e+01 6.811e-01 1.744 -0.167 0.000 18.07
Br 4.117e-02 Br 4.117e-02
@ -3015,10 +3015,10 @@ S(6) 6.423e-01
Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O
Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2 Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O
Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O
Kalicinite -4.87 -14.93 -10.06 KHCO3 Kalicinite -4.87 -14.93 -10.06 KHCO3
@ -3070,15 +3070,15 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.02 -4.24 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.02 -4.24 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.28 2.17 4.46 0.000e+00 0 0.000e+00 Bischofite -2.28 2.17 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.712e-07 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.712e-07
Calcite -0.00 -8.41 -8.41 3.523e-04 3.460e-04 -6.314e-06 Calcite 0.00 -8.41 -8.41 3.523e-04 3.460e-04 -6.314e-06
Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00 Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00
Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.25 -5.25 7.331e-04 2.896e-04 -4.435e-04 Glauberite 0.00 -5.25 -5.25 7.331e-04 2.896e-04 -4.435e-04
Gypsum 0.00 -4.58 -4.58 2.493e-03 2.549e-03 5.643e-05 Gypsum 0.00 -4.58 -4.58 2.493e-03 2.549e-03 5.643e-05
Halite -0.00 1.57 1.57 2.279e-01 2.313e-01 3.455e-03 Halite -0.00 1.57 1.57 2.279e-01 2.313e-01 3.455e-03
Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00
Kieserite -1.00 -1.12 -0.12 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.12 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04 Polyhalite 0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3108,8 +3108,8 @@ Polyhalite -0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46
Iterations = 8 Iterations = 29
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.82263 Osmotic coefficient = 1.82263
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.125803e+00 Total H = 1.125803e+00
@ -3158,14 +3158,14 @@ S(6) 6.806e-01
Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.76 -11.64 -10.88 Mg(OH)2 Brucite -0.76 -11.64 -10.88 Mg(OH)2
Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.07 2.26 4.33 KMgCl3:6H2O Carnallite -2.07 2.26 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2 Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2
Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O
Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2 Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O H2O(g) -1.67 -0.17 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
@ -3184,7 +3184,7 @@ S(6) 6.806e-01
Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O
Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O
Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.68 -13.91 -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 -9.74 -14.93 -5.19 Ca(OH)2 Portlandite -9.74 -14.93 -5.19 Ca(OH)2
Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.81 0.09 0.90 KCl Sylvite -0.81 0.09 0.90 KCl
@ -3220,15 +3220,15 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.01 -4.23 -4.22 0.000e+00 0 0.000e+00 Anhydrite -0.01 -4.23 -4.22 0.000e+00 0 0.000e+00
Bischofite -2.22 2.23 4.46 0.000e+00 0 0.000e+00 Bischofite -2.22 2.23 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.575e-07 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.575e-07
Calcite -0.00 -8.41 -8.41 3.460e-04 3.391e-04 -6.885e-06 Calcite 0.00 -8.41 -8.41 3.460e-04 3.391e-04 -6.885e-06
Carnallite -2.04 2.29 4.33 0.000e+00 0 0.000e+00 Carnallite -2.04 2.29 4.33 0.000e+00 0 0.000e+00
Epsomite -0.22 -2.10 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.22 -2.10 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.01 -5.26 -5.25 2.896e-04 0 -2.896e-04 Glauberite -0.01 -5.26 -5.25 2.896e-04 0 -2.896e-04
Gypsum 0.00 -4.58 -4.58 2.549e-03 2.505e-03 -4.397e-05 Gypsum -0.00 -4.58 -4.58 2.549e-03 2.505e-03 -4.397e-05
Halite -0.00 1.57 1.57 2.313e-01 2.345e-01 3.211e-03 Halite -0.00 1.57 1.57 2.313e-01 2.345e-01 3.211e-03
Hexahydrite -0.29 -1.93 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.29 -1.93 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.94 -1.06 -0.12 0.000e+00 0 0.000e+00 Kieserite -0.94 -1.06 -0.12 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04 Polyhalite -0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3258,8 +3258,8 @@ Polyhalite 0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52
Iterations = 8 Iterations = 28
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.86189 Osmotic coefficient = 1.86189
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.065289e+00 Total H = 1.065289e+00
@ -3294,7 +3294,7 @@ Mg 2.771e+00
Na 2.068e+00 Na 2.068e+00
Na+ 2.068e+00 8.088e+00 0.316 0.908 0.592 2.76 Na+ 2.068e+00 8.088e+00 0.316 0.908 0.592 2.76
S(6) 7.123e-01 S(6) 7.123e-01
SO4-2 7.123e-01 1.450e-03 -0.147 -2.839 -2.691 31.40 SO4-2 7.123e-01 1.450e-03 -0.147 -2.839 -2.691 31.39
HSO4- 5.567e-09 5.479e-09 -8.254 -8.261 -0.007 42.44 HSO4- 5.567e-09 5.479e-09 -8.254 -8.261 -0.007 42.44
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3308,7 +3308,7 @@ S(6) 7.123e-01
Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.71 -11.59 -10.88 Mg(OH)2 Brucite -0.71 -11.59 -10.88 Mg(OH)2
Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2 Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -2.04 2.29 4.33 KMgCl3:6H2O Carnallite -2.04 2.29 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2 Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2
@ -3316,7 +3316,7 @@ S(6) 7.123e-01
Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2 Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2
Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2 Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.68 -0.17 1.50 H2O H2O(g) -1.68 -0.17 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O
@ -3334,7 +3334,7 @@ S(6) 7.123e-01
Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O
Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O
Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.71 -13.95 -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 -9.74 -14.93 -5.19 Ca(OH)2 Portlandite -9.74 -14.93 -5.19 Ca(OH)2
Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.84 0.06 0.90 KCl Sylvite -0.84 0.06 0.90 KCl
@ -3380,11 +3380,11 @@ Calcite 0.00 -8.41 -8.41 3.391e-04 3.334e-04 -5.702e-06
Carnallite -1.98 2.35 4.33 0.000e+00 0 0.000e+00 Carnallite -1.98 2.35 4.33 0.000e+00 0 0.000e+00
Epsomite -0.19 -2.07 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.19 -2.07 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.04 -5.29 -5.25 0.000e+00 0 0.000e+00 Glauberite -0.04 -5.29 -5.25 0.000e+00 0 0.000e+00
Gypsum -0.00 -4.58 -4.58 2.505e-03 5.543e-04 -1.951e-03 Gypsum 0.00 -4.58 -4.58 2.505e-03 5.543e-04 -1.951e-03
Halite -0.00 1.57 1.57 2.345e-01 2.370e-01 2.431e-03 Halite -0.00 1.57 1.57 2.345e-01 2.370e-01 2.431e-03
Hexahydrite -0.26 -1.90 -1.63 0.000e+00 0 0.000e+00 Hexahydrite -0.26 -1.90 -1.63 0.000e+00 0 0.000e+00
Kieserite -0.88 -1.01 -0.12 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.01 -0.12 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04 Polyhalite 0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3414,8 +3414,8 @@ Polyhalite -0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59
Iterations = 17 Iterations = 11
Gamma iterations = 17 Gamma iterations = 11
Osmotic coefficient = 1.90536 Osmotic coefficient = 1.90536
Density of water = 0.99706 Density of water = 0.99706
Total H = 1.012599e+00 Total H = 1.012599e+00
@ -3472,7 +3472,7 @@ S(6) 7.214e-01
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2 Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2
Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O
Halite -0.00 1.57 1.57 NaCl Halite -0.00 1.57 1.57 NaCl
Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O
@ -3490,7 +3490,7 @@ S(6) 7.214e-01
Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O
Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O
Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.77 -14.01 -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 -9.75 -14.94 -5.19 Ca(OH)2 Portlandite -9.75 -14.94 -5.19 Ca(OH)2
Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.85 0.05 0.90 KCl Sylvite -0.85 0.05 0.90 KCl
@ -3526,7 +3526,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.00 -4.22 -4.22 1.713e-03 2.052e-03 3.394e-04 Anhydrite -0.00 -4.22 -4.22 1.713e-03 2.052e-03 3.394e-04
Bischofite -2.06 2.40 4.46 0.000e+00 0 0.000e+00 Bischofite -2.06 2.40 4.46 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 7.772e-07 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 7.772e-07
Calcite -0.00 -8.41 -8.41 3.334e-04 3.219e-04 -1.151e-05 Calcite 0.00 -8.41 -8.41 3.334e-04 3.219e-04 -1.151e-05
Carnallite -1.89 2.44 4.33 0.000e+00 0 0.000e+00 Carnallite -1.89 2.44 4.33 0.000e+00 0 0.000e+00
Epsomite -0.16 -2.04 -1.88 0.000e+00 0 0.000e+00 Epsomite -0.16 -2.04 -1.88 0.000e+00 0 0.000e+00
Glauberite -0.09 -5.34 -5.25 0.000e+00 0 0.000e+00 Glauberite -0.09 -5.34 -5.25 0.000e+00 0 0.000e+00
@ -3554,7 +3554,7 @@ Polyhalite 0.00 -13.74 -13.74 1.606e-03 1.721e-03 1.152e-04
pH = 7.376 Charge balance pH = 7.376 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 620182 Specific Conductance (uS/cm, 25 oC) = 620182
Density (g/cm3) = 1.26828 Density (g/cm3) = 1.26827
Volume (L) = 0.00993 Volume (L) = 0.00993
Activity of water = 0.655 Activity of water = 0.655
Ionic strength = 1.167e+01 Ionic strength = 1.167e+01
@ -3564,8 +3564,8 @@ Polyhalite 0.00 -13.74 -13.74 1.606e-03 1.721e-03 1.152e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.250e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66
Iterations = 8 Iterations = 33
Gamma iterations = 3 Gamma iterations = 6
Osmotic coefficient = 1.96085 Osmotic coefficient = 1.96085
Density of water = 0.99706 Density of water = 0.99706
Total H = 9.543554e-01 Total H = 9.543554e-01
@ -3592,7 +3592,7 @@ Ca 2.841e-03
Cl 6.221e+00 Cl 6.221e+00
Cl- 6.221e+00 4.787e+00 0.794 0.680 -0.114 20.76 Cl- 6.221e+00 4.787e+00 0.794 0.680 -0.114 20.76
K 1.765e-01 K 1.765e-01
K+ 1.765e-01 2.284e-01 -0.753 -0.641 0.112 14.57 K+ 1.765e-01 2.284e-01 -0.753 -0.641 0.112 14.58
Mg 3.065e+00 Mg 3.065e+00
Mg+2 3.053e+00 1.380e+02 0.485 2.140 1.655 -15.35 Mg+2 3.053e+00 1.380e+02 0.485 2.140 1.655 -15.35
MgCO3 9.875e-03 9.875e-03 -2.005 -2.005 0.000 -17.09 MgCO3 9.875e-03 9.875e-03 -2.005 -2.005 0.000 -17.09
@ -3614,7 +3614,7 @@ S(6) 7.367e-01
Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O
Brucite -0.59 -11.47 -10.88 Mg(OH)2 Brucite -0.59 -11.47 -10.88 Mg(OH)2
Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2 Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2
Calcite -0.00 -8.41 -8.41 CaCO3 Calcite 0.00 -8.41 -8.41 CaCO3
Carnallite -1.89 2.44 4.33 KMgCl3:6H2O Carnallite -1.89 2.44 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2 Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2
@ -3657,6 +3657,6 @@ Reading input data for simulation 2.
------------------------------------ ------------------------------------
------------------------------ ------------------------------
End of Run after 0.81 Seconds. End of Run after 0.89 Seconds.
------------------------------ ------------------------------

268
ex18.out
View File

@ -119,7 +119,7 @@ Initial solution 1. Recharge number 3
pe = 0.000 pe = 0.000
Specific Conductance (uS/cm, 9 oC) = 272 Specific Conductance (uS/cm, 9 oC) = 272
Density (g/cm3) = 0.99999 Density (g/cm3) = 0.99999
Volume (L) = 1.00058 Volume (L) = 1.00057
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 6.547e-03 Ionic strength = 6.547e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -137,33 +137,33 @@ Initial solution 1. Recharge number 3
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- 1.094e-07 1.005e-07 -6.961 -6.998 -0.037 -5.15 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+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 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- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.26 HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.01
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 35.36 CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 35.36
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.94 MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.97 CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.15 CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.79
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11 NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
NaCO3- 6.888e-10 6.351e-10 -9.162 -9.197 -0.035 -3.74 NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.05 Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.97 CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66
CaOH+ 5.308e-09 4.900e-09 -8.275 -8.310 -0.035 (0) CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0)
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
Cl 2.000e-05 Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.39 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(2) 1.000e-06 Fe(2) 1.000e-06
Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -21.63 Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.19
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0) FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0)
@ -175,29 +175,30 @@ Fe(2) 1.000e-06
H(0) 1.316e-18 H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05 K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.22 K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0) KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0)
Mg 1.010e-03 Mg 1.010e-03
Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -20.96 Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.94 MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07
MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0)
Na 2.000e-05 Na 2.000e-05
Na+ 1.983e-05 1.825e-05 -4.703 -4.739 -0.036 -2.09 Na+ 1.982e-05 1.825e-05 -4.703 -4.739 -0.036 -2.33
NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11 NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41
NaSO4- 8.811e-09 8.124e-09 -8.055 -8.090 -0.035 27.88 NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16
NaCO3- 6.888e-10 6.351e-10 -9.162 -9.197 -0.035 -3.74 NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67
NaOH 1.885e-22 1.888e-22 -21.725 -21.724 0.001 (0)
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 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04 S(6) 1.600e-04
SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 10.72 SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.51
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0) KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0)
NaSO4- 8.811e-09 8.124e-09 -8.055 -8.090 -0.035 27.88 NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0) FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0)
HSO4- 2.149e-10 1.978e-10 -9.668 -9.704 -0.036 33.81 HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0)
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0)
@ -205,8 +206,8 @@ S(6) 1.600e-04
Phase SI log IAP log K(283 K, 1 atm) Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -3.01 -7.09 -4.08 CaSO4 Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.20 -8.46 -8.25 CaCO3 Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3 Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2 CO2(g) -2.26 -3.53 -1.27 CO2
@ -214,7 +215,7 @@ S(6) 1.600e-04
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O Gypsum -2.50 -7.09 -4.59 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 -11.02 -9.47 1.55 NaCl Halite -11.01 -9.47 1.54 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3 Siderite -0.86 -11.66 -10.79 FeCO3
@ -241,20 +242,20 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10099 Specific Conductance (uS/cm, 63 oC) = 10081
Density (g/cm3) = 0.98527 Density (g/cm3) = 0.98527
Volume (L) = 1.02100 Volume (L) = 1.02100
Activity of water = 0.999 Activity of water = 0.999
Ionic strength = 7.406e-02 Ionic strength = 7.389e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.255e-03 Total alkalinity (eq/kg) = 5.299e-03
Total CO2 (mol/kg) = 6.870e-03 Total CO2 (mol/kg) = 6.870e-03
Temperature (deg C) = 63.00 Temperature (deg C) = 63.00
Electrical balance (eq) = 3.246e-03 Electrical balance (eq) = 3.202e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12
Iterations = 8 Iterations = 8
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560448e+01 Total O = 5.560453e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
@ -267,99 +268,100 @@ Initial solution 2. Mysse
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- 5.983e-07 4.608e-07 -6.223 -6.336 -0.113 -3.51 OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03 C(4) 6.870e-03
HCO3- 4.733e-03 3.758e-03 -2.325 -2.425 -0.100 25.47 HCO3- 4.604e-03 3.656e-03 -2.337 -2.437 -0.100 26.24
CO2 1.789e-03 1.820e-03 -2.747 -2.740 0.007 23.72 CO2 1.740e-03 1.770e-03 -2.759 -2.752 0.007 23.72
CaHCO3+ 2.449e-04 1.960e-04 -3.611 -3.708 -0.097 10.78 CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66
MgHCO3+ 6.579e-05 5.112e-05 -4.182 -4.291 -0.110 6.21 NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41
CaCO3 1.638e-05 1.666e-05 -4.786 -4.778 0.007 -14.51 MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11
NaHCO3 1.360e-05 1.383e-05 -4.867 -4.859 0.007 33.01 CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51
NaCO3- 3.484e-06 2.766e-06 -5.458 -5.558 -0.100 -0.91 CO3-2 2.728e-06 1.085e-06 -5.564 -5.965 -0.401 -2.63
CO3-2 2.806e-06 1.115e-06 -5.552 -5.953 -0.401 -2.22 MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09
MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09 NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12
FeHCO3+ 1.180e-08 9.261e-09 -7.928 -8.033 -0.105 (0) FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0)
FeCO3 6.481e-10 6.593e-10 -9.188 -9.181 0.007 (0) FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -16.59 Ca+2 7.604e-03 3.039e-03 -2.119 -2.517 -0.398 -17.56
CaSO4 3.417e-03 3.476e-03 -2.466 -2.459 0.007 8.42 CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42
CaHCO3+ 2.449e-04 1.960e-04 -3.611 -3.708 -0.097 10.78 CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66
CaCO3 1.638e-05 1.666e-05 -4.786 -4.778 0.007 -14.51 CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0)
CaOH+ 2.560e-09 2.049e-09 -8.592 -8.688 -0.097 (0) CaOH+ 2.614e-09 2.051e-09 -8.583 -8.688 -0.105 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.378e-02 -1.748 -1.861 -0.112 18.29 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
FeCl+ 5.977e-10 4.690e-10 -9.224 -9.329 -0.105 (0) FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0) Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0)
Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -22.14 Fe+2 6.004e-08 2.467e-08 -7.222 -7.608 -0.386 -19.91
FeSO4 3.990e-08 4.059e-08 -7.399 -7.392 0.007 (0) FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0)
FeHCO3+ 1.180e-08 9.261e-09 -7.928 -8.033 -0.105 (0) FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.548e-09 3.569e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0)
FeCO3 6.481e-10 6.593e-10 -9.188 -9.181 0.007 (0) FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0)
FeCl+ 5.977e-10 4.690e-10 -9.224 -9.329 -0.105 (0) FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0)
FeOH+ 4.984e-10 3.934e-10 -9.302 -9.405 -0.103 (0) FeOH+ 4.987e-10 3.937e-10 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) Fe(OH)2 2.514e-13 2.557e-13 -12.600 -12.592 0.007 (0)
FeHSO4+ 1.150e-13 9.026e-14 -12.939 -13.045 -0.105 (0) FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.811e-17 5.376e-17 -16.167 -16.270 -0.103 (0) Fe(OH)3- 6.814e-17 5.380e-17 -16.167 -16.269 -0.103 (0)
H(0) 1.182e-09 H(0) 1.182e-09
H2 5.912e-10 6.013e-10 -9.228 -9.221 0.007 28.58 H2 5.912e-10 6.013e-10 -9.228 -9.221 0.007 28.58
K 2.540e-03 K 2.540e-03
K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 9.94 K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0) KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0)
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77
Mg+2 2.095e-03 8.660e-04 -2.679 -3.062 -0.384 -22.15 Mg+2 2.094e-03 8.664e-04 -2.679 -3.062 -0.383 -22.47
MgHCO3+ 6.579e-05 5.112e-05 -4.182 -4.291 -0.110 6.21 MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11
MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09 MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09
MgOH+ 3.331e-07 2.683e-07 -6.477 -6.571 -0.094 (0) MgOH+ 3.332e-07 2.685e-07 -6.477 -6.571 -0.094 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 3.092e-02 2.434e-02 -1.510 -1.614 -0.104 0.18 Na+ 3.074e-02 2.426e-02 -1.512 -1.615 -0.103 0.16
NaSO4- 9.512e-04 7.552e-04 -3.022 -3.122 -0.100 25.83 NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89
NaHCO3 1.360e-05 1.383e-05 -4.867 -4.859 0.007 33.01 NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41
NaCO3- 3.484e-06 2.766e-06 -5.458 -5.558 -0.100 -0.91 NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12
NaOH 1.099e-18 1.118e-18 -17.959 -17.952 0.007 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51
S(-2) 2.600e-04 S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0) Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0)
Fe(HS)3- 4.548e-09 3.569e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0)
S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.297e-02 5.000e-03 -1.887 -2.301 -0.414 15.14 SO4-2 1.296e-02 5.003e-03 -1.887 -2.301 -0.413 16.30
CaSO4 3.417e-03 3.476e-03 -2.466 -2.459 0.007 8.42 CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77
NaSO4- 9.512e-04 7.552e-04 -3.022 -3.122 -0.100 25.83 NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0) KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0)
HSO4- 3.888e-07 3.046e-07 -6.410 -6.516 -0.106 36.61 HSO4- 3.883e-07 3.047e-07 -6.411 -6.516 -0.105 41.70
FeSO4 3.990e-08 4.059e-08 -7.399 -7.392 0.007 (0) FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0)
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0)
FeHSO4+ 1.150e-13 9.026e-14 -12.939 -13.045 -0.105 (0) FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (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 -0.09 -4.82 -4.73 CaSO4 Anhydrite -0.07 -4.82 -4.75 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3 Aragonite 0.19 -8.48 -8.67 CaCO3
Calcite 0.32 -8.47 -8.79 CaCO3 Calcite 0.31 -8.48 -8.79 CaCO3
CH2O -14.59 -14.59 0.00 CH2O CH2O -14.60 -14.60 0.00 CH2O
CO2(g) -0.95 -2.74 -1.79 CO2 CO2(g) -0.97 -2.75 -1.79 CO2
Dolomite 0.39 -17.49 -17.87 CaMg(CO3)2 Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2
FeS(ppt) -1.03 -4.94 -3.92 FeS FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2 H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S H2S(g) -2.62 -10.55 -7.94 H2S
Halite -5.13 -3.47 1.66 NaCl Halite -5.07 -3.47 1.59 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.06 -3.07 O2 O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2 Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.47 -13.56 -11.10 FeCO3 Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl Sylvite -4.59 -4.59 0.00 KCl
@ -398,7 +400,7 @@ 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 5.255e-03 + 0.000e+00 = 5.255e-03 Alkalinity 5.299e-03 + 0.000e+00 = 5.299e-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
@ -408,7 +410,7 @@ Solution 2: Mysse
H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 H(0) 1.182e-09 + 0.000e+00 = 1.182e-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 + -1.260e-03 = 3.063e-02 Na 3.189e-02 + -1.216e-03 = 3.067e-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
@ -421,8 +423,8 @@ 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 + -0.654266 = 12.8457 34S Anhydrite 13.5 + -0.617755 = 12.8822
13C CH2O -25 + 3.58938 = -21.4106 13C CH2O -25 + 3.30881 = -21.6912
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
@ -430,24 +432,24 @@ 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 Phase mole transfers: Minimum Maximum
Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2
Calcite -2.393e-02 -2.567e-02 -2.144e-02 CaCO3 Calcite -2.393e-02 -2.566e-02 -2.140e-02 CaCO3
Anhydrite 2.288e-02 2.077e-02 2.348e-02 CaSO4 Anhydrite 2.286e-02 2.073e-02 2.345e-02 CaSO4
CH2O 4.142e-03 3.006e-03 5.278e-03 CH2O CH2O 4.094e-03 2.968e-03 5.220e-03 CH2O
Goethite 9.653e-04 6.541e-04 1.276e-03 FeOOH Goethite 9.526e-04 6.440e-04 1.261e-03 FeOOH
Pyrite -9.659e-04 -1.276e-03 -6.561e-04 FeS2 Pyrite -9.532e-04 -1.260e-03 -6.460e-04 FeS2
MgX2 -7.650e-03 -8.574e-03 -6.972e-03 MgX2 MgX2 -7.672e-03 -8.598e-03 -6.972e-03 MgX2
NaX 1.530e-02 1.394e-02 1.715e-02 NaX NaX 1.534e-02 1.394e-02 1.720e-02 NaX
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
Redox mole transfers: Redox mole transfers:
Fe(3) 9.653e-04 Fe(3) 9.526e-04
H(0) -1.182e-09 H(0) -1.182e-09
S(-2) -2.192e-03 S(-2) -2.166e-03
Sum of residuals (epsilons in documentation): 2.686e+00 Sum of residuals (epsilons in documentation): 2.657e+00
Sum of delta/uncertainty limit: 4.719e+00 Sum of delta/uncertainty limit: 4.617e+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.
@ -481,18 +483,18 @@ Solution 1: Recharge number 3
Solution 2: Mysse Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 5.901e-02 = 6.669e+00 pH 6.610e+00 + 4.199e-02 = 6.652e+00
Alkalinity 5.255e-03 + 0.000e+00 = 5.255e-03 Alkalinity 5.299e-03 + 0.000e+00 = 5.299e-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 + -2.602e-04 = 6.610e-03 C(4) 6.870e-03 + -1.798e-04 = 6.690e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + -5.640e-04 = 1.072e-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) 1.182e-09 + 0.000e+00 = 1.182e-09 H(0) 1.182e-09 + 0.000e+00 = 1.182e-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 + -1.260e-03 = 3.063e-02 Na 3.189e-02 + -8.766e-05 = 3.180e-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
@ -505,7 +507,7 @@ 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 + -0.119632 = 13.3804 34S Anhydrite 13.5 + -0.217935 = 13.2821
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -514,24 +516,24 @@ 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 Phase mole transfers: Minimum Maximum
Dolomite 5.443e-03 4.995e-03 5.838e-03 CaMg(CO3)2 Dolomite 5.589e-03 4.995e-03 5.843e-03 CaMg(CO3)2
Calcite -1.214e-02 -1.333e-02 -1.099e-02 CaCO3 Calcite -1.248e-02 -1.332e-02 -1.095e-02 CaCO3
Anhydrite 2.252e-02 2.077e-02 2.297e-02 CaSO4 Anhydrite 2.258e-02 2.073e-02 2.297e-02 CaSO4
CH2O 3.455e-03 3.006e-03 4.297e-03 CH2O CH2O 3.579e-03 2.968e-03 4.301e-03 CH2O
Goethite 7.820e-04 6.541e-04 1.015e-03 FeOOH Goethite 8.153e-04 6.440e-04 1.016e-03 FeOOH
Pyrite -7.826e-04 -1.014e-03 -6.561e-04 FeS2 Pyrite -8.159e-04 -1.015e-03 -6.460e-04 FeS2
Ca.75Mg.25X2 -7.650e-03 -8.574e-03 -6.972e-03 Ca.75Mg.25X2 Ca.75Mg.25X2 -8.236e-03 -8.598e-03 -6.972e-03 Ca.75Mg.25X2
NaX 1.530e-02 1.394e-02 1.715e-02 NaX NaX 1.647e-02 1.394e-02 1.720e-02 NaX
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Halite 1.531e-02 1.429e-02 1.633e-02 NaCl
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl
Redox mole transfers: Redox mole transfers:
Fe(3) 7.820e-04 Fe(3) 8.153e-04
H(0) -1.182e-09 H(0) -1.182e-09
S(-2) -1.825e-03 S(-2) -1.892e-03
Sum of residuals (epsilons in documentation): 4.218e+00 Sum of residuals (epsilons in documentation): 4.080e+00
Sum of delta/uncertainty limit: 8.254e+00 Sum of delta/uncertainty limit: 8.164e+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.
@ -552,7 +554,7 @@ End of simulation.
Reading input data for simulation 2. Reading input data for simulation 2.
------------------------------------ ------------------------------------
----------------------------- ------------------------------
End of Run after 0.2 Seconds. End of Run after 0.14 Seconds.
----------------------------- ------------------------------

2
ex19.out
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@ -69,6 +69,6 @@ Reading input data for simulation 1.
PRINT PRINT
reset false reset false
------------------------------ ------------------------------
End of Run after 0.04 Seconds. End of Run after 0.03 Seconds.
------------------------------ ------------------------------

2
ex19b.out
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@ -22,6 +22,6 @@ Reading input data for simulation 1.
PRINT PRINT
reset false reset false
------------------------------ ------------------------------
End of Run after 0.19 Seconds. End of Run after 0.14 Seconds.
------------------------------ ------------------------------

4282
ex2.out
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File diff suppressed because it is too large Load Diff

102
ex2.sel
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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 7.06689 -1.40789 25.000 -0.3388 0.0000 1 react 1 -99 0 1 7.06615 10.7448 25.000 -0.3030 0.0000
1 react 1 -99 0 2 7.05311 -1.32673 26.000 -0.3275 -0.0000 1 react 1 -99 0 2 7.05248 10.6752 26.000 -0.2923 -0.0000
1 react 1 -99 0 3 7.03943 -1.31173 27.000 -0.3162 0.0000 1 react 1 -99 0 3 7.03891 10.6071 27.000 -0.2815 -0.0000
1 react 1 -99 0 4 7.02587 -1.30021 28.000 -0.3050 -0.0000 1 react 1 -99 0 4 7.02545 10.539 28.000 -0.2709 -0.0000
1 react 1 -99 0 5 7.01242 -1.2899 29.000 -0.2938 0.0000 1 react 1 -99 0 5 7.0121 10.4714 29.000 -0.2602 -0.0000
1 react 1 -99 0 6 6.99909 -1.27955 30.000 -0.2827 -0.0000 1 react 1 -99 0 6 6.99887 10.4046 30.000 -0.2496 -0.0000
1 react 1 -99 0 7 6.98588 -1.26711 31.000 -0.2716 -0.0000 1 react 1 -99 0 7 6.98575 10.3379 31.000 -0.2391 -0.0000
1 react 1 -99 0 8 6.97281 -1.25791 32.000 -0.2605 -0.0000 1 react 1 -99 0 8 6.97276 10.271 32.000 -0.2286 -0.0000
1 react 1 -99 0 9 6.95986 -1.2453 33.000 -0.2495 -0.0000 1 react 1 -99 0 9 6.95989 10.2055 33.000 -0.2181 0.0000
1 react 1 -99 0 10 6.94705 -1.23379 34.000 -0.2385 0.0000 1 react 1 -99 0 10 6.94715 10.1393 34.000 -0.2076 0.0000
1 react 1 -99 0 11 6.93437 -1.22503 35.000 -0.2275 -0.0000 1 react 1 -99 0 11 6.93455 10.0744 35.000 -0.1972 0.0000
1 react 1 -99 0 12 6.92184 -1.21362 36.000 -0.2166 0.0000 1 react 1 -99 0 12 6.92207 10.0085 36.000 -0.1868 0.0000
1 react 1 -99 0 13 6.90944 -1.20317 37.000 -0.2058 -0.0000 1 react 1 -99 0 13 6.90973 9.97516 37.000 -0.1765 0.0000
1 react 1 -99 0 14 6.89718 -1.19281 38.000 -0.1949 -0.0000 1 react 1 -99 0 14 6.89753 9.88189 38.000 -0.1662 0.0000
1 react 1 -99 0 15 6.88507 -1.18284 39.000 -0.1841 -0.0000 1 react 1 -99 0 15 6.88547 9.81755 39.000 -0.1559 -0.0000
1 react 1 -99 0 16 6.8731 -1.17339 40.000 -0.1734 0.0000 1 react 1 -99 0 16 6.87354 9.75376 40.000 -0.1457 -0.0000
1 react 1 -99 0 17 6.86128 -1.16284 41.000 -0.1627 0.0000 1 react 1 -99 0 17 6.86176 9.69111 41.000 -0.1355 0.0000
1 react 1 -99 0 18 6.8496 -1.15363 42.000 -0.1520 -0.0000 1 react 1 -99 0 18 6.85012 9.62875 42.000 -0.1254 -0.0000
1 react 1 -99 0 19 6.83807 -1.14474 43.000 -0.1413 0.0000 1 react 1 -99 0 19 6.83862 9.56611 43.000 -0.1152 0.0000
1 react 1 -99 0 20 6.82668 -1.13473 44.000 -0.1307 -0.0000 1 react 1 -99 0 20 6.82726 9.50353 44.000 -0.1052 0.0000
1 react 1 -99 0 21 6.81544 -1.1248 45.000 -0.1202 -0.0000 1 react 1 -99 0 21 6.81604 9.44248 45.000 -0.0951 -0.0000
1 react 1 -99 0 22 6.80435 -1.11744 46.000 -0.1096 -0.0000 1 react 1 -99 0 22 6.80497 9.38075 46.000 -0.0851 0.0000
1 react 1 -99 0 23 6.7934 -1.10764 47.000 -0.0991 -0.0000 1 react 1 -99 0 23 6.79404 9.31982 47.000 -0.0751 -0.0000
1 react 1 -99 0 24 6.7826 -1.09497 48.000 -0.0887 0.0000 1 react 1 -99 0 24 6.78325 9.25696 48.000 -0.0651 -0.0000
1 react 1 -99 0 25 6.77194 -1.0877 49.000 -0.0782 -0.0000 1 react 1 -99 0 25 6.77261 9.1976 49.000 -0.0552 -0.0000
1 react 1 -99 0 26 6.76144 9.53198 50.000 -0.0678 0.0000 1 react 1 -99 0 26 6.76211 -1.87171 50.000 -0.0453 -0.0000
1 react 1 -99 0 27 6.75107 -1.07083 51.000 -0.0575 -0.0000 1 react 1 -99 0 27 6.75175 9.07784 51.000 -0.0355 0.0000
1 react 1 -99 0 28 6.74086 -1.06337 52.000 -0.0471 -0.0000 1 react 1 -99 0 28 6.74153 9.01779 52.000 -0.0257 0.0000
1 react 1 -99 0 29 6.73078 9.35301 53.000 -0.0368 0.0000 1 react 1 -99 0 29 6.73146 8.9574 53.000 -0.0159 -0.0000
1 react 1 -99 0 30 6.72086 9.29391 54.000 -0.0266 -0.0000 1 react 1 -99 0 30 6.72153 -1.62138 54.000 -0.0061 0.0000
1 react 1 -99 0 31 6.71107 -2.47242 55.000 -0.0164 -0.0000 1 react 1 -99 0 31 6.71125 8.83202 55.000 0.0000 -0.0036
1 react 1 -99 0 32 6.70143 -1.03107 56.000 -0.0062 -0.0000 1 react 1 -99 0 32 6.70039 8.79384 56.000 0.0000 -0.0133
1 react 1 -99 0 33 6.69141 -1.07938 57.000 0.0000 -0.0040 1 react 1 -99 0 33 6.68965 8.71886 57.000 0.0000 -0.0229
1 react 1 -99 0 34 6.68075 -1.00077 58.000 0.0000 -0.0141 1 react 1 -99 0 34 6.67903 8.66274 58.000 0.0000 -0.0325
1 react 1 -99 0 35 6.67021 -0.99245 59.000 0.0000 -0.0242 1 react 1 -99 0 35 6.66853 8.60563 59.000 0.0000 -0.0421
1 react 1 -99 0 36 6.65979 -0.98348 60.000 0.0000 -0.0343 1 react 1 -99 0 36 6.65815 8.55 60.000 0.0000 -0.0517
1 react 1 -99 0 37 6.64949 -0.872765 61.000 0.0000 -0.0443 1 react 1 -99 0 37 6.64789 8.49374 61.000 0.0000 -0.0612
1 react 1 -99 0 38 6.63931 -0.864622 62.000 0.0000 -0.0543 1 react 1 -99 0 38 6.63774 8.43829 62.000 0.0000 -0.0707
1 react 1 -99 0 39 6.62925 -0.958498 63.000 0.0000 -0.0642 1 react 1 -99 0 39 6.62771 8.38268 63.000 0.0000 -0.0802
1 react 1 -99 0 40 6.61931 -0.949686 64.000 0.0000 -0.0741 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0896
1 react 1 -99 0 41 6.60948 -0.937962 65.000 0.0000 -0.0840 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.0990
1 react 1 -99 0 42 6.59977 -0.930616 66.000 0.0000 -0.0939 1 react 1 -99 0 42 6.59833 8.21861 66.000 0.0000 -0.1084
1 react 1 -99 0 43 6.59017 -0.921426 67.000 0.0000 -0.1037 1 react 1 -99 0 43 6.58876 8.16375 67.000 0.0000 -0.1177
1 react 1 -99 0 44 6.58069 -0.917724 68.000 0.0000 -0.1135 1 react 1 -99 0 44 6.57931 8.10996 68.000 0.0000 -0.1270
1 react 1 -99 0 45 6.57133 -0.909934 69.000 0.0000 -0.1233 1 react 1 -99 0 45 6.56998 8.05631 69.000 0.0000 -0.1363
1 react 1 -99 0 46 6.56208 -0.902873 70.000 0.0000 -0.1330 1 react 1 -99 0 46 6.56075 8.003 70.000 0.0000 -0.1456
1 react 1 -99 0 47 6.55294 -0.79319 71.000 0.0000 -0.1428 1 react 1 -99 0 47 6.55165 7.94822 71.000 0.0000 -0.1548
1 react 1 -99 0 48 6.54391 -0.889812 72.000 0.0000 -0.1524 1 react 1 -99 0 48 6.54265 7.9256 72.000 0.0000 -0.1640
1 react 1 -99 0 49 6.535 -0.953583 73.000 0.0000 -0.1621 1 react 1 -99 0 49 6.53376 7.87303 73.000 0.0000 -0.1732
1 react 1 -99 0 50 6.5262 -0.769715 74.000 0.0000 -0.1717 1 react 1 -99 0 50 6.52499 7.78999 74.000 0.0000 -0.1823
1 react 1 -99 0 51 6.5175 -0.762826 75.000 0.0000 -0.1813 1 react 1 -99 0 51 6.51633 7.76343 75.000 0.0000 -0.1914

70
ex20a.out
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@ -216,7 +216,7 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 -1.9142e-12 permil R(D) 1.55760e-04 -1.2181e-12 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
@ -248,15 +248,15 @@ 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 -1.4433e-12 0 Alpha D H2(aq)/H2O(l) 1 -1.8874e-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 2.256e-09 0 Alpha D HCO3-/H2O(l) 1 2.2593e-09 0
Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 18O HCO3-/H2O(l) 1 2.6645e-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 -1.6831e-09 0 Alpha 18O CO3-2/H2O(l) 1 -1.6692e-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 -1.0436e-11 0 Alpha D CH4(aq)/H2O(l) 1 -1.0769e-11 0
Alpha 13C CH4(aq)/CO2(aq) 1 -4.6629e-12 0 Alpha 13C CH4(aq)/CO2(aq) 1 -6.5503e-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
@ -274,7 +274,7 @@ 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 = -2.749 Adjusted to redox equilibrium pe = -2.748 Adjusted to redox equilibrium
Activity of water = 0.998 Activity of water = 0.998
Ionic strength = 2.301e-03 Ionic strength = 2.301e-03
Mass of water (kg) = 9.968e-01 Mass of water (kg) = 9.968e-01
@ -283,7 +283,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (deg C) = 25.00 Temperature (deg 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 = 34 Iterations = 30
Total H = 1.109971e+02 Total H = 1.109971e+02
Total O = 5.540110e+01 Total O = 5.540110e+01
@ -295,9 +295,9 @@ 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) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 (0)
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) 1.645e-24 C(-4) 1.626e-24
CH4 1.644e-24 1.645e-24 -23.784 -23.784 0.000 (0) CH4 1.625e-24 1.625e-24 -23.789 -23.789 0.000 (0)
CH3D 1.025e-27 1.025e-27 -26.989 -26.989 0.000 (0) CH3D 1.012e-27 1.013e-27 -26.995 -26.995 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)
@ -335,17 +335,17 @@ Ca 3.098e-04
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
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) 2.790e-18 D(0) 2.782e-18
HD 2.790e-18 2.791e-18 -17.554 -17.554 0.000 (0) HD 2.781e-18 2.783e-18 -17.556 -17.555 0.000 (0)
D2 2.173e-22 2.174e-22 -21.663 -21.663 0.000 (0) D2 2.166e-22 2.167e-22 -21.664 -21.664 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) 1.792e-14 H(0) 1.786e-14
H2 8.956e-15 8.961e-15 -14.048 -14.048 0.000 (0) H2 8.929e-15 8.933e-15 -14.049 -14.049 0.000 (0)
HD 2.790e-18 2.791e-18 -17.554 -17.554 0.000 (0) HD 2.781e-18 2.783e-18 -17.556 -17.555 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)
@ -357,11 +357,11 @@ 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 -64.287 -64.287 0.000 (0) O2 0.000e+00 0.000e+00 -64.284 -64.284 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -66.684 -66.683 0.000 (0) O[18O] 0.000e+00 0.000e+00 -66.681 -66.681 0.000 (0)
[13C](-4) 1.824e-26 [13C](-4) 1.802e-26
[13C]H4 1.823e-26 1.824e-26 -25.739 -25.739 0.000 (0) [13C]H4 1.801e-26 1.802e-26 -25.745 -25.744 0.000 (0)
[13C]H3D 1.136e-29 1.136e-29 -28.945 -28.945 0.000 (0) [13C]H3D 1.122e-29 1.123e-29 -28.950 -28.950 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)
@ -394,8 +394,8 @@ O(0) 0.000e+00
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)
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)
[18O](0) 0.000e+00 [18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.684 -66.683 0.000 (0) O[18O] 0.000e+00 0.000e+00 -66.681 -66.681 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -69.683 -69.682 0.000 (0) [18O]2 0.000e+00 0.000e+00 -69.680 -69.680 0.000 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -403,10 +403,10 @@ O(0) 0.000e+00
[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) -38.11 -40.97 -2.86 [13C]D4 [13C]D4(g) -38.11 -40.97 -2.86 [13C]D4
[13C]H2D2(g) -29.72 -33.35 -3.64 [13C]H2D2 [13C]H2D2(g) -29.72 -33.36 -3.64 [13C]H2D2
[13C]H3D(g) -26.08 -29.55 -3.46 [13C]H3D [13C]H3D(g) -26.09 -29.55 -3.46 [13C]H3D
[13C]H4(g) -22.88 -25.74 -2.86 [13C]H4 [13C]H4(g) -22.88 -25.74 -2.86 [13C]H4
[13C]HD3(g) -33.70 -37.16 -3.46 [13C]HD3 [13C]HD3(g) -33.70 -37.17 -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) -67.39 -69.68 -2.29 [18O]2 [18O]2(g) -67.39 -69.68 -2.29 [18O]2
@ -419,11 +419,11 @@ 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) -36.15 -39.01 -2.86 CD4 CD4(g) -36.16 -39.02 -2.86 CD4
CH2D2(g) -27.76 -31.40 -3.64 CH2D2 CH2D2(g) -27.77 -31.40 -3.64 CH2D2
CH3D(g) -24.13 -27.59 -3.46 CH3D CH3D(g) -24.13 -27.60 -3.46 CH3D
CH4(g) -20.92 -23.78 -2.86 CH4 CH4(g) -20.93 -23.79 -2.86 CH4
CHD3(g) -31.74 -35.21 -3.46 CHD3 CHD3(g) -31.75 -35.21 -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) -18.51 -21.66 -3.15 D2 D2(g) -18.51 -21.66 -3.15 D2
@ -432,10 +432,10 @@ O(0) 0.000e+00
H2(g) -10.90 -14.05 -3.15 H2 H2(g) -10.90 -14.05 -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) -14.40 -17.86 -3.45 HD HD(g) -14.41 -17.86 -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) -61.39 -64.29 -2.89 O2 O2(g) -61.39 -64.28 -2.89 O2
O[18O](g) -64.09 -66.98 -2.89 O[18O] O[18O](g) -64.09 -66.98 -2.89 O[18O]

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@ -111,11 +111,11 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.000e-03 Ionic strength = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.191e-10 Total alkalinity (eq/kg) = 1.451e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.191e-10 Electrical balance (eq) = -1.451e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -126,15 +126,16 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
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- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
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
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.648e-04 -3.000 -3.016 -0.016 18.06 Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.651e-04 -3.000 -3.015 -0.015 -1.20 Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.39
NaOH 9.767e-21 9.769e-21 -20.010 -20.010 0.000 (0)
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 -42.080 -42.080 0.000 30.40
@ -144,7 +145,7 @@ 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 -7.61 -6.03 1.58 NaCl Halite -7.60 -6.03 1.57 NaCl
O2(g) -39.19 -42.08 -2.89 O2 O2(g) -39.19 -42.08 -2.89 O2
@ -430,14 +431,14 @@ WARNING: USER_PUNCH: Headings count doesn't 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 (uS/cm, 23 oC) = 29745 Specific Conductance (uS/cm, 23 oC) = 29877
Density (g/cm3) = 1.01166 Density (g/cm3) = 1.01169
Volume (L) = 0.20165 Volume (L) = 0.20165
Activity of water = 0.990 Activity of water = 0.990
Ionic strength = 3.658e-01 Ionic strength = 3.657e-01
Mass of water (kg) = 2.000e-01 Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.785e-04 Total carbon (mol/kg) = 4.793e-04
Total CO2 (mol/kg) = 4.785e-04 Total CO2 (mol/kg) = 4.793e-04
Temperature (deg C) = 23.00 Temperature (deg 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
@ -450,82 +451,84 @@ WARNING: USER_PUNCH: Headings count doesn't 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- 5.132e-07 3.380e-07 -6.290 -6.471 -0.181 -3.05 OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.238e-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) 4.785e-04 C(4) 4.793e-04
HCO3- 3.600e-04 2.558e-04 -3.444 -3.592 -0.148 25.80 HCO3- 3.229e-04 2.295e-04 -3.491 -3.639 -0.148 26.37
NaHCO3 4.493e-05 4.888e-05 -4.347 -4.311 0.037 28.81 NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41
CaHCO3+ 2.881e-05 2.086e-05 -4.540 -4.681 -0.140 10.13 CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84
MgHCO3+ 2.033e-05 1.370e-05 -4.692 -4.863 -0.171 5.95 MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70
CO2 1.377e-05 1.498e-05 -4.861 -4.825 0.037 30.80 CO2 1.235e-05 1.343e-05 -4.908 -4.872 0.037 30.80
CaCO3 4.491e-06 4.885e-06 -5.348 -5.311 0.037 -14.61 CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61
NaCO3- 1.852e-06 1.316e-06 -5.732 -5.881 -0.148 -0.58 MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09
MgCO3 1.800e-06 1.958e-06 -5.745 -5.708 0.037 -17.09 CO3-2 1.612e-06 4.110e-07 -5.793 -6.386 -0.593 -1.89
CO3-2 1.797e-06 4.583e-07 -5.745 -6.339 -0.594 -1.87 SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0)
SrHCO3+ 6.588e-07 4.681e-07 -6.181 -6.330 -0.148 (0) NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60
SrCO3 3.247e-08 3.533e-08 -7.488 -7.452 0.037 -14.14 SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -16.65 Ca+2 2.378e-02 6.598e-03 -1.624 -2.181 -0.557 -17.02
CaSO4 1.994e-03 2.169e-03 -2.700 -2.664 0.037 7.42 CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42
CaHCO3+ 2.881e-05 2.086e-05 -4.540 -4.681 -0.140 10.13 CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84
CaCO3 4.491e-06 4.885e-06 -5.348 -5.311 0.037 -14.61 CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61
CaOH+ 5.959e-08 4.314e-08 -7.225 -7.365 -0.140 (0) CaOH+ 5.899e-08 4.315e-08 -7.229 -7.365 -0.136 (0)
CaHSO4+ 4.759e-10 3.481e-10 -9.322 -9.458 -0.136 (0) CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.001e-01 -0.523 -0.699 -0.176 18.52 Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 H2 0.000e+00 0.000e+00 -44.617 -44.580 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+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.44 K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40
KSO4- 1.902e-05 1.351e-05 -4.721 -4.869 -0.148 (0) KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0)
Mg 1.690e-02 Mg 1.690e-02
Mg+2 1.510e-02 4.617e-03 -1.821 -2.336 -0.515 -20.58 Mg+2 1.511e-02 4.618e-03 -1.821 -2.336 -0.515 -20.64
MgSO4 1.773e-03 1.929e-03 -2.751 -2.715 0.037 5.76 MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76
MgHCO3+ 2.033e-05 1.370e-05 -4.692 -4.863 -0.171 5.95 MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70
MgCO3 1.800e-06 1.958e-06 -5.745 -5.708 0.037 -17.09 MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09
MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) MgOH+ 7.505e-07 5.510e-07 -6.125 -6.259 -0.134 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.377e-01 1.707e-01 -0.624 -0.768 -0.144 -0.82 Na+ 2.377e-01 1.722e-01 -0.624 -0.764 -0.140 -0.90
NaSO4- 2.231e-03 1.585e-03 -2.652 -2.800 -0.148 29.59 NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10
NaHCO3 4.493e-05 4.888e-05 -4.347 -4.311 0.037 28.81 NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41
NaCO3- 1.852e-06 1.316e-06 -5.732 -5.881 -0.148 -0.58 NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60
NaOH 5.413e-18 5.889e-18 -17.267 -17.230 0.037 (0)
O(0) 2.437e-04 O(0) 2.437e-04
O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 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 8.041e-03 1.877e-03 -2.095 -2.726 -0.632 13.40 SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 15.89
NaSO4- 2.231e-03 1.585e-03 -2.652 -2.800 -0.148 29.59 NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10
CaSO4 1.994e-03 2.169e-03 -2.700 -2.664 0.037 7.42 CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42
MgSO4 1.773e-03 1.929e-03 -2.751 -2.715 0.037 5.76 MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76
SrSO4 4.209e-05 4.579e-05 -4.376 -4.339 0.037 24.16 SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16
KSO4- 1.902e-05 1.351e-05 -4.721 -4.869 -0.148 (0) KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0)
HSO4- 6.381e-09 4.390e-09 -8.195 -8.358 -0.162 35.56 HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64
CaHSO4+ 4.759e-10 3.481e-10 -9.322 -9.458 -0.136 (0) CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -17.72 Sr+2 4.623e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73
SrSO4 4.209e-05 4.579e-05 -4.376 -4.339 0.037 24.16 SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16
SrHCO3+ 6.588e-07 4.681e-07 -6.181 -6.330 -0.148 (0) SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0)
SrCO3 3.247e-08 3.533e-08 -7.488 -7.452 0.037 -14.14 SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14
SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) SrOH+ 3.694e-10 2.590e-10 -9.432 -9.587 -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 -0.69 -4.91 -4.22 CaSO4 Anhydrite -0.65 -4.91 -4.26 CaSO4
Aragonite -0.20 -8.52 -8.32 CaCO3 Aragonite -0.24 -8.57 -8.32 CaCO3
Calcite -0.05 -8.52 -8.47 CaCO3 Calcite -0.10 -8.57 -8.47 CaCO3
Celestite 0.03 -6.62 -6.65 SrSO4 Celestite 0.03 -6.62 -6.65 SrSO4
CO2(g) -3.39 -4.82 -1.44 CO2 CO2(g) -3.43 -4.87 -1.44 CO2
Dolomite -0.15 -17.19 -17.04 CaMg(CO3)2 Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2
Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O Gypsum -0.34 -4.92 -4.58 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 -3.04 -1.47 1.58 NaCl Halite -3.03 -1.46 1.57 NaCl
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 -0.96 -10.23 -9.27 SrCO3 Strontianite -1.01 -10.28 -9.27 SrCO3
Sylvite -4.55 -3.67 0.88 KCl
------------------ ------------------
@ -911,6 +914,18 @@ WARNING: No dispersivities were read; disp = 0 assumed.
60 put(a, 2) 60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END END
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-16 ...
TRANSPORT TRANSPORT
shifts 0 shifts 0
punch_frequency 2 punch_frequency 2
@ -952,6 +967,6 @@ WARNING: No dispersivities were read; disp = 0 assumed.
END END
END END
------------------------------- -------------------------------
End of Run after 28.75 Seconds. End of Run after 29.73 Seconds.
------------------------------- -------------------------------

4234
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File diff suppressed because it is too large Load Diff

602
ex3.out
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@ -54,14 +54,14 @@ Initial solution 1. Pure water
Density (g/cm3) = 0.99704 Density (g/cm3) = 0.99704
Volume (L) = 1.00297 Volume (L) = 1.00297
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.002e-07 Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10 Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0 Iterations = 0
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550622e+01 Total O = 5.550622e+01
@ -71,7 +71,7 @@ Initial solution 1. Pure water
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- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 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) 1.416e-25 H(0) 1.416e-25
@ -103,7 +103,7 @@ Using pure phase assemblage 1.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -2.00 -3.46 -1.46 1.000e+01 9.998e+00 -1.993e-03 CO2(g) -2.00 -3.46 -1.46 1.000e+01 9.998e+00 -1.993e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -115,7 +115,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.292 Charge balance pH = 7.292 Charge balance
pe = -1.809 Adjusted to redox equilibrium pe = -1.570 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 308 Specific Conductance (uS/cm, 25 oC) = 308
Density (g/cm3) = 0.99726 Density (g/cm3) = 0.99726
Volume (L) = 1.00318 Volume (L) = 1.00318
@ -125,9 +125,9 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
Total alkalinity (eq/kg) = 3.313e-03 Total alkalinity (eq/kg) = 3.313e-03
Total CO2 (mol/kg) = 3.650e-03 Total CO2 (mol/kg) = 3.650e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.412e-10 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 16 Iterations = 17
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551517e+01 Total O = 5.551517e+01
@ -136,38 +136,38 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-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
OH- 2.116e-07 1.962e-07 -6.674 -6.707 -0.033 -4.04 OH- 2.137e-07 1.981e-07 -6.670 -6.703 -0.033 -4.07
H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00 H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.165e-23 C(-4) 1.427e-25
CH4 1.165e-23 1.166e-23 -22.934 -22.933 0.000 32.22 CH4 1.427e-25 1.428e-25 -24.846 -24.845 0.000 32.22
C(4) 3.650e-03 C(4) 3.650e-03
HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.63 HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.64
CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26 CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.71 CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -3.84 CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -4.22
Ca 1.657e-03 Ca 1.657e-03
Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -17.33 Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.02
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.71 CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.175e-09 3.885e-09 -8.379 -8.411 -0.031 (0) CaOH+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0)
H(0) 1.530e-14 H(0) 5.090e-15
H2 7.650e-15 7.659e-15 -14.116 -14.116 0.000 28.61 H2 2.545e-15 2.548e-15 -14.594 -14.594 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.149 -64.148 0.000 30.40 O2 0.000e+00 0.000e+00 -63.193 -63.192 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
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) -20.09 -22.93 -2.84 CH4 CH4(g) -22.00 -24.85 -2.84 CH4
CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -11.01 -14.12 -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) -61.26 -64.15 -2.89 O2 O2(g) -60.30 -63.19 -2.89 O2
------------------ ------------------
@ -223,99 +223,101 @@ Initial solution 2. Seawater
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52753 Specific Conductance (uS/cm, 25 oC) = 53257
Density (g/cm3) = 1.02324 Density (g/cm3) = 1.02327
Volume (L) = 1.01474 Volume (L) = 1.01472
Activity of water = 0.981 Activity of water = 0.981
Ionic strength = 6.747e-01 Ionic strength = 6.745e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.187e-03 Total carbon (mol/kg) = 2.257e-03
Total CO2 (mol/kg) = 2.187e-03 Total CO2 (mol/kg) = 2.257e-03
Temperature (deg C) = 25.00 Temperature (deg 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 = 7 Iterations = 7
Total H = 1.110147e+02 Total H = 1.110148e+02
Total O = 5.563011e+01 Total O = 5.563032e+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- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.25 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.984e-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 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.187e-03 C(4) 2.257e-03
HCO3- 1.405e-03 9.486e-04 -2.852 -3.023 -0.171 26.82 HCO3- 1.238e-03 8.360e-04 -2.907 -3.078 -0.170 27.87
NaHCO3 2.746e-04 3.207e-04 -3.561 -3.494 0.067 29.13 NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82
MgCO3 8.275e-05 9.666e-05 -4.082 -4.015 0.067 -17.09 MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09
NaCO3- 6.882e-05 4.648e-05 -4.162 -4.333 -0.171 1.31 CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CaHCO3+ 4.214e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.33
CO3-2 3.550e-05 7.383e-06 -4.450 -5.132 -0.682 -0.70 CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
CaCO3 2.558e-05 2.988e-05 -4.592 -4.525 0.067 -14.60 NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78
CO2 1.122e-05 1.311e-05 -4.950 -4.883 0.067 30.26 CO2 9.888e-06 1.155e-05 -5.005 -4.937 0.067 30.26
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.635e-03 2.409e-03 -2.016 -2.618 -0.602 -16.37 Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.69
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
CaHCO3+ 4.214e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96
CaCO3 2.558e-05 2.988e-05 -4.592 -4.525 0.067 -14.60 CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60
CaOH+ 9.403e-08 6.506e-08 -7.027 -7.187 -0.160 (0) CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.78 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
H(0) 5.515e-37 H(0) 5.515e-37
H2 2.758e-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+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.75 K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.753e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82
MgCO3 8.275e-05 9.666e-05 -4.082 -4.015 0.067 -17.09 MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09
MgOH+ 1.151e-05 8.106e-06 -4.939 -5.091 -0.152 (0) MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.785e-01 3.381e-01 -0.320 -0.471 -0.151 -0.54 Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
NaHCO3 2.746e-04 3.207e-04 -3.561 -3.494 0.067 29.13 NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41
NaCO3- 6.882e-05 4.648e-05 -4.162 -4.333 -0.171 1.31 NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78
NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0)
O(0) 6.615e-20 O(0) 6.615e-20
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40 O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.437e-02 2.613e-03 -1.842 -2.583 -0.740 13.67 SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0)
HSO4- 2.367e-09 1.531e-09 -8.626 -8.815 -0.189 35.91 HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.960 -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 -0.96 -5.20 -4.24 CaSO4 Anhydrite -0.92 -5.20 -4.28 CaSO4
Aragonite 0.59 -7.75 -8.34 CaCO3 Aragonite 0.53 -7.80 -8.34 CaCO3
Calcite 0.73 -7.75 -8.48 CaCO3 Calcite 0.68 -7.80 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.42 -4.88 -1.46 CO2 CO2(g) -3.48 -4.94 -1.46 CO2
Dolomite 2.35 -14.74 -17.09 CaMg(CO3)2 Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O Gypsum -0.64 -5.22 -4.58 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 -2.51 -0.92 1.58 NaCl Halite -2.48 -0.91 1.57 NaCl
O2(g) -16.52 -19.41 -2.89 O2 O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
@ -356,7 +358,7 @@ Mixture 1.
Elements Molality Moles Elements Molality Moles
C 3.211e-03 3.211e-03 C 3.232e-03 3.232e-03
Ca 4.358e-03 4.358e-03 Ca 4.358e-03 4.358e-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
@ -367,111 +369,113 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.329 Charge balance pH = 7.263 Charge balance
pe = -1.681 Adjusted to redox equilibrium pe = 10.533 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18673 Specific Conductance (uS/cm, 25 oC) = 18711
Density (g/cm3) = 1.00524 Density (g/cm3) = 1.00526
Volume (L) = 1.00653 Volume (L) = 1.00651
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.087e-01 Ionic strength = 2.085e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.041e-03 Total alkalinity (eq/kg) = 3.041e-03
Total CO2 (mol/kg) = 3.211e-03 Total CO2 (mol/kg) = 3.232e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 11 Iterations = 15
Total H = 1.110131e+02 Total H = 1.110132e+02
Total O = 5.554965e+01 Total O = 5.554972e+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- 3.023e-07 2.127e-07 -6.520 -6.672 -0.153 -3.34 OH- 2.622e-07 1.845e-07 -6.581 -6.734 -0.153 -3.48
H+ 5.886e-08 4.685e-08 -7.230 -7.329 -0.099 0.00 H+ 6.852e-08 5.454e-08 -7.164 -7.263 -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) 3.138e-25 C(-4) 0.000e+00
CH4 3.138e-25 3.292e-25 -24.503 -24.483 0.021 32.22 CH4 0.000e+00 0.000e+00 -121.657 -121.636 0.021 32.22
C(4) 3.211e-03 C(4) 3.232e-03
HCO3- 2.597e-03 1.931e-03 -2.585 -2.714 -0.129 25.45 HCO3- 2.374e-03 1.765e-03 -2.625 -2.753 -0.129 25.77
NaHCO3 1.969e-04 2.066e-04 -3.706 -3.685 0.021 29.13 NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41
CO2 1.950e-04 2.046e-04 -3.710 -3.689 0.021 30.26 CO2 2.075e-04 2.177e-04 -3.683 -3.662 0.021 30.26
MgHCO3+ 1.567e-04 1.121e-04 -3.805 -3.951 -0.146 5.88 MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72
CaHCO3+ 4.124e-05 3.110e-05 -4.385 -4.507 -0.123 10.07 CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88
MgCO3 8.719e-06 9.148e-06 -5.060 -5.039 0.021 -17.09 MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09
CO3-2 6.325e-06 1.933e-06 -5.199 -5.714 -0.515 -2.28 CO3-2 4.964e-06 1.518e-06 -5.304 -5.819 -0.515 -2.44
NaCO3- 5.178e-06 3.850e-06 -5.286 -5.415 -0.129 -1.41 CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60
CaCO3 3.907e-06 4.099e-06 -5.408 -5.387 0.021 -14.60 NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26
Ca 4.358e-03 Ca 4.358e-03
Ca+2 3.974e-03 1.262e-03 -2.401 -2.899 -0.498 -16.72 Ca+2 3.978e-03 1.264e-03 -2.400 -2.898 -0.498 -17.20
CaSO4 3.391e-04 3.558e-04 -3.470 -3.449 0.021 7.50 CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50
CaHCO3+ 4.124e-05 3.110e-05 -4.385 -4.507 -0.123 10.07 CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88
CaCO3 3.907e-06 4.099e-06 -5.408 -5.387 0.021 -14.60 CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60
CaOH+ 5.895e-09 4.445e-09 -8.230 -8.352 -0.123 (0) CaOH+ 5.133e-09 3.823e-09 -8.290 -8.418 -0.128 (0)
CaHSO4+ 1.471e-10 1.096e-10 -9.832 -9.960 -0.128 (0) CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.150 18.46 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 6.807e-15 H(0) 3.451e-39
H2 3.403e-15 3.571e-15 -14.468 -14.447 0.021 28.61 H2 1.725e-39 1.810e-39 -38.763 -38.742 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.36 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.332e-05 2.478e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0)
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.460e-02 4.960e-03 -1.836 -2.305 -0.469 -20.79 Mg+2 1.461e-02 4.966e-03 -1.835 -2.304 -0.469 -20.91
MgSO4 1.756e-03 1.843e-03 -2.755 -2.735 0.021 5.84 MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
MgHCO3+ 1.567e-04 1.121e-04 -3.805 -3.951 -0.146 5.88 MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72
MgCO3 8.719e-06 9.148e-06 -5.060 -5.039 0.021 -17.09 MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09
MgOH+ 5.013e-07 3.821e-07 -6.300 -6.418 -0.118 (0) MgOH+ 4.311e-07 3.286e-07 -6.365 -6.483 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.84 Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.143e-03 8.497e-04 -2.942 -3.071 -0.129 28.65 NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22
NaHCO3 1.969e-04 2.066e-04 -3.706 -3.685 0.021 29.13 NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41
NaCO3- 5.178e-06 3.850e-06 -5.286 -5.415 -0.129 -1.41 NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26
O(0) 0.000e+00 NaOH 1.889e-18 1.982e-18 -17.724 -17.703 0.021 (0)
O2 0.000e+00 0.000e+00 -63.512 -63.491 0.021 30.40 O(0) 2.396e-15
S(-2) 3.984e-22 O2 1.198e-15 1.257e-15 -14.921 -14.901 0.021 30.40
HS- 3.125e-22 2.199e-22 -21.505 -21.658 -0.153 21.00 S(-2) 0.000e+00
H2S 8.583e-23 9.006e-23 -22.066 -22.045 0.021 37.16 HS- 0.000e+00 0.000e+00 -118.620 -118.772 -0.153 21.00
S-2 1.932e-27 5.668e-28 -26.714 -27.247 -0.532 (0) H2S 0.000e+00 0.000e+00 -119.115 -119.094 0.021 37.16
S-2 0.000e+00 0.000e+00 -123.895 -124.427 -0.532 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.506e-03 1.585e-03 -2.259 -2.800 -0.541 13.64 SO4-2 5.501e-03 1.584e-03 -2.260 -2.800 -0.541 15.62
MgSO4 1.756e-03 1.843e-03 -2.755 -2.735 0.021 5.84 MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
NaSO4- 1.143e-03 8.497e-04 -2.942 -3.071 -0.129 28.65 NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22
CaSO4 3.391e-04 3.558e-04 -3.470 -3.449 0.021 7.50 CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50
KSO4- 3.332e-05 2.478e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0)
HSO4- 9.944e-09 7.219e-09 -8.002 -8.142 -0.139 35.57 HSO4- 1.128e-08 8.399e-09 -7.948 -8.076 -0.128 40.66
CaHSO4+ 1.471e-10 1.096e-10 -9.832 -9.960 -0.128 (0) CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.206e-05 2.314e-05 -4.656 -4.636 0.021 52.08
H3SiO4- 1.018e-07 7.280e-08 -6.992 -7.138 -0.146 28.37 H3SiO4- 8.749e-08 6.257e-08 -7.058 -7.204 -0.146 28.37
H2SiO4-2 3.459e-13 1.057e-13 -12.461 -12.976 -0.515 (0) H2SiO4-2 2.553e-13 7.804e-14 -12.593 -13.108 -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 -1.46 -5.70 -4.24 CaSO4 Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.28 -8.61 -8.34 CaCO3 Aragonite -0.38 -8.72 -8.34 CaCO3
Calcite -0.13 -8.61 -8.48 CaCO3 Calcite -0.24 -8.72 -8.48 CaCO3
CH4(g) -21.64 -24.48 -2.84 CH4 CH4(g) -118.79 -121.64 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.69 -1.46 CO2 CO2(g) -2.20 -3.66 -1.46 CO2
Dolomite 0.46 -16.63 -17.09 CaMg(CO3)2 Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -11.35 -14.45 -3.10 H2 H2(g) -35.64 -38.74 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -20.99 -28.99 -7.99 H2S H2S(g) -118.04 -126.04 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -60.60 -63.49 -2.89 O2 O2(g) -12.01 -14.90 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.96 10.80 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.86 10.80 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.63 -10.75 4.88 S Sulfur -88.38 -83.50 4.88 S
Talc -2.87 18.53 21.40 Mg3Si4O10(OH)2 Sylvite -4.47 -3.57 0.90 KCl
Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2
------------------ ------------------
@ -508,129 +512,131 @@ 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 9.984e+00 -1.560e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.875e-03 Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.853e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.065e-03 3.065e-03 C 3.139e-03 3.139e-03
Ca 1.209e-02 1.209e-02 Ca 1.212e-02 1.212e-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 8.645e-03 8.645e-03 Mg 8.667e-03 8.667e-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 = 7.060 Charge balance pH = 7.083 Charge balance
pe = 10.778 Adjusted to redox equilibrium pe = 10.912 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18726 Specific Conductance (uS/cm, 25 oC) = 18770
Density (g/cm3) = 1.00531 Density (g/cm3) = 1.00534
Volume (L) = 1.00655 Volume (L) = 1.00654
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.090e-01 Ionic strength = 2.090e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.749e-03 Total alkalinity (eq/kg) = 2.855e-03
Total CO2 (mol/kg) = 3.065e-03 Total CO2 (mol/kg) = 3.139e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 13 Iterations = 5
Total H = 1.110131e+02 Total H = 1.110132e+02
Total O = 5.554921e+01 Total O = 5.554944e+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- 1.628e-07 1.145e-07 -6.788 -6.941 -0.153 -3.34 OH- 1.733e-07 1.219e-07 -6.761 -6.914 -0.153 -3.48
H+ 1.093e-07 8.701e-08 -6.961 -7.060 -0.099 0.00 H+ 1.037e-07 8.253e-08 -6.984 -7.083 -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 -121.791 -121.771 0.021 32.22 CH4 0.000e+00 0.000e+00 -123.099 -123.078 0.021 32.22
C(4) 3.065e-03 C(4) 3.139e-03
HCO3- 2.364e-03 1.758e-03 -2.626 -2.755 -0.129 25.45 HCO3- 2.235e-03 1.662e-03 -2.651 -2.779 -0.129 25.77
CO2 3.297e-04 3.459e-04 -3.482 -3.461 0.021 30.26 NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41
NaHCO3 1.792e-04 1.880e-04 -3.747 -3.726 0.021 29.13 CO2 2.956e-04 3.102e-04 -3.529 -3.508 0.021 30.26
CaHCO3+ 1.040e-04 7.842e-05 -3.983 -4.106 -0.123 10.08 CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88
MgHCO3+ 7.450e-05 5.327e-05 -4.128 -4.274 -0.146 5.88 MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.102e-06 9.474e-07 -5.508 -6.023 -0.515 -2.28 CO3-2 3.091e-06 9.443e-07 -5.510 -6.025 -0.515 -2.44
NaCO3- 2.538e-06 1.887e-06 -5.596 -5.724 -0.129 -1.41
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
Ca 1.209e-02 NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26
Ca+2 1.101e-02 3.497e-03 -1.958 -2.456 -0.498 -16.72 Ca 1.212e-02
CaSO4 9.651e-04 1.013e-03 -3.015 -2.995 0.021 7.50 Ca+2 1.105e-02 3.508e-03 -1.957 -2.455 -0.498 -17.20
CaHCO3+ 1.040e-04 7.842e-05 -3.983 -4.106 -0.123 10.08 CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50
CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.793e-09 6.630e-09 -8.056 -8.179 -0.123 (0) CaOH+ 9.416e-09 7.012e-09 -8.026 -8.154 -0.128 (0)
CaHSO4+ 7.778e-10 5.792e-10 -9.109 -9.237 -0.128 (0) CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.46 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 2.844e-39 H(0) 1.377e-39
H2 1.422e-39 1.492e-39 -38.847 -38.826 0.021 28.61 H2 6.884e-40 7.223e-40 -39.162 -39.141 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.36 K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.423e-05 2.545e-05 -4.466 -4.594 -0.129 (0) KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0)
Mg 8.645e-03 Mg 8.667e-03
Mg+2 7.626e-03 2.590e-03 -2.118 -2.587 -0.469 -20.79 Mg+2 7.650e-03 2.598e-03 -2.116 -2.585 -0.469 -20.91
MgSO4 9.424e-04 9.889e-04 -3.026 -3.005 0.021 5.84 MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84
MgHCO3+ 7.450e-05 5.327e-05 -4.128 -4.274 -0.146 5.88 MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
MgOH+ 1.410e-07 1.074e-07 -6.851 -6.969 -0.118 (0) MgOH+ 1.491e-07 1.136e-07 -6.827 -6.944 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.443e-01 1.069e-01 -0.841 -0.971 -0.130 -0.84 Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.174e-03 8.730e-04 -2.930 -3.059 -0.129 28.65 NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22
NaHCO3 1.792e-04 1.880e-04 -3.747 -3.726 0.021 29.13 NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41
NaCO3- 2.538e-06 1.887e-06 -5.596 -5.724 -0.129 -1.41 NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26
O(0) 3.527e-15 NaOH 1.248e-18 1.309e-18 -17.904 -17.883 0.021 (0)
O2 1.764e-15 1.851e-15 -14.754 -14.733 0.021 30.40 O(0) 1.505e-14
O2 7.525e-15 7.896e-15 -14.124 -14.103 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.740 -118.893 -0.153 21.00 HS- 0.000e+00 0.000e+00 -120.024 -120.177 -0.153 21.00
H2S 0.000e+00 0.000e+00 -119.033 -119.012 0.021 37.16 H2S 0.000e+00 0.000e+00 -120.339 -120.319 0.021 37.16
S-2 0.000e+00 0.000e+00 -124.218 -124.751 -0.533 (0) S-2 0.000e+00 0.000e+00 -125.479 -126.011 -0.533 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.661e-03 1.629e-03 -2.247 -2.788 -0.541 13.64 SO4-2 5.654e-03 1.627e-03 -2.248 -2.789 -0.541 15.62
NaSO4- 1.174e-03 8.730e-04 -2.930 -3.059 -0.129 28.65 NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22
CaSO4 9.651e-04 1.013e-03 -3.015 -2.995 0.021 7.50 CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50
MgSO4 9.424e-04 9.889e-04 -3.026 -3.005 0.021 5.84 MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84
KSO4- 3.423e-05 2.545e-05 -4.466 -4.594 -0.129 (0) KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0)
HSO4- 1.898e-08 1.378e-08 -7.722 -7.861 -0.139 35.57 HSO4- 1.753e-08 1.305e-08 -7.756 -7.884 -0.128 40.66
CaHSO4+ 7.778e-10 5.792e-10 -9.109 -9.237 -0.128 (0) CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.209e-05 2.318e-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- 5.494e-08 3.928e-08 -7.260 -7.406 -0.146 28.38 H3SiO4- 5.791e-08 4.141e-08 -7.237 -7.383 -0.146 28.38
H2SiO4-2 1.005e-13 3.071e-14 -12.998 -13.513 -0.515 (0) H2SiO4-2 1.117e-13 3.413e-14 -12.952 -13.467 -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 -1.00 -5.24 -4.24 CaSO4 Anhydrite -0.97 -5.24 -4.28 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) -118.93 -121.77 -2.84 CH4 CH4(g) -120.24 -123.08 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.87 25.33 32.20 Mg3Si2O5(OH)4 Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.00 -3.46 -1.46 CO2 CO2(g) -2.05 -3.51 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -35.73 -38.83 -3.10 H2 H2(g) -36.04 -39.14 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -117.96 -125.95 -7.99 H2S H2S(g) -119.27 -127.26 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.84 -14.73 -2.89 O2 O2(g) -11.21 -14.10 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.59 9.17 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.49 9.17 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.22 -83.34 4.88 S Sulfur -89.21 -84.33 4.88 S
Talc -5.33 16.07 21.40 Mg3Si4O10(OH)2 Sylvite -4.47 -3.57 0.90 KCl
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2
------------------ ------------------
@ -666,14 +672,14 @@ 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 -5.027e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -8.465e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.261e-03 3.261e-03 C 3.317e-03 3.317e-03
Ca 4.408e-03 4.408e-03 Ca 4.443e-03 4.442e-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
Mg 1.652e-02 1.652e-02 Mg 1.652e-02 1.652e-02
@ -683,111 +689,113 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -5.027e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.445 Charge balance pH = 7.472 Charge balance
pe = 10.394 Adjusted to redox equilibrium pe = 10.524 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18678 Specific Conductance (uS/cm, 25 oC) = 18719
Density (g/cm3) = 1.00524 Density (g/cm3) = 1.00526
Volume (L) = 1.00653 Volume (L) = 1.00652
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.088e-01 Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.142e-03 Total alkalinity (eq/kg) = 3.210e-03
Total CO2 (mol/kg) = 3.261e-03 Total CO2 (mol/kg) = 3.317e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 12 Iterations = 5
Total H = 1.110131e+02 Total H = 1.110132e+02
Total O = 5.554980e+01 Total O = 5.554997e+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- 3.951e-07 2.779e-07 -6.403 -6.556 -0.153 -3.34 OH- 4.242e-07 2.984e-07 -6.372 -6.525 -0.153 -3.48
H+ 4.504e-08 3.585e-08 -7.346 -7.445 -0.099 0.00 H+ 4.237e-08 3.372e-08 -7.373 -7.472 -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 -122.135 -122.115 0.021 32.22 CH4 0.000e+00 0.000e+00 -123.441 -123.420 0.021 32.22
C(4) 3.261e-03 C(4) 3.317e-03
HCO3- 2.669e-03 1.985e-03 -2.574 -2.702 -0.129 25.45 HCO3- 2.489e-03 1.851e-03 -2.604 -2.733 -0.129 25.77
NaHCO3 2.023e-04 2.123e-04 -3.694 -3.673 0.021 29.13 NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41
MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.88 MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72
CO2 1.534e-04 1.609e-04 -3.814 -3.793 0.021 30.26 CO2 1.345e-04 1.411e-04 -3.871 -3.850 0.021 30.26
CaHCO3+ 4.285e-05 3.231e-05 -4.368 -4.491 -0.123 10.07 CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88
MgCO3 1.170e-05 1.228e-05 -4.932 -4.911 0.021 -17.09 MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09
CO3-2 8.496e-06 2.596e-06 -5.071 -5.586 -0.515 -2.28 CO3-2 8.421e-06 2.574e-06 -5.075 -5.589 -0.515 -2.44
NaCO3- 6.955e-06 5.171e-06 -5.158 -5.286 -0.129 -1.41
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
Ca 4.408e-03 NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26
Ca+2 4.017e-03 1.276e-03 -2.396 -2.894 -0.498 -16.72 Ca 4.443e-03
CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50 Ca+2 4.052e-03 1.287e-03 -2.392 -2.890 -0.498 -17.20
CaHCO3+ 4.285e-05 3.231e-05 -4.368 -4.491 -0.123 10.07 CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50
CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.787e-09 5.872e-09 -8.109 -8.231 -0.123 (0) CaOH+ 8.456e-09 6.297e-09 -8.073 -8.201 -0.128 (0)
CaHSO4+ 1.138e-10 8.471e-11 -9.944 -10.072 -0.128 (0) CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.46 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 2.825e-39 H(0) 1.377e-39
H2 1.412e-39 1.482e-39 -38.850 -38.829 0.021 28.61 H2 6.885e-40 7.223e-40 -39.162 -39.141 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.36 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.331e-05 2.476e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.459e-02 4.957e-03 -1.836 -2.305 -0.469 -20.79 Mg+2 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.91
MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.88 MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72
MgCO3 1.170e-05 1.228e-05 -4.932 -4.911 0.021 -17.09 MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09
MgOH+ 6.548e-07 4.990e-07 -6.184 -6.302 -0.118 (0) MgOH+ 6.968e-07 5.311e-07 -6.157 -6.275 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.84 Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95
NaSO4- 1.142e-03 8.493e-04 -2.942 -3.071 -0.129 28.65 NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22
NaHCO3 2.023e-04 2.123e-04 -3.694 -3.673 0.021 29.13 NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41
NaCO3- 6.955e-06 5.171e-06 -5.158 -5.286 -0.129 -1.41 NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26
O(0) 3.575e-15 NaOH 3.054e-18 3.204e-18 -17.515 -17.494 0.021 (0)
O2 1.788e-15 1.876e-15 -14.748 -14.727 0.021 30.40 O(0) 1.505e-14
O2 7.525e-15 7.895e-15 -14.124 -14.103 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.149 -119.302 -0.153 21.00 HS- 0.000e+00 0.000e+00 -120.425 -120.577 -0.153 21.00
H2S 0.000e+00 0.000e+00 -119.827 -119.806 0.021 37.16 H2S 0.000e+00 0.000e+00 -121.129 -121.108 0.021 37.16
S-2 0.000e+00 0.000e+00 -124.242 -124.775 -0.533 (0) S-2 0.000e+00 0.000e+00 -125.491 -126.023 -0.532 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.505e-03 1.584e-03 -2.259 -2.800 -0.541 13.64 SO4-2 5.498e-03 1.583e-03 -2.260 -2.801 -0.541 15.62
MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.142e-03 8.493e-04 -2.942 -3.071 -0.129 28.65 NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22
CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50 CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50
KSO4- 3.331e-05 2.476e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
HSO4- 7.607e-09 5.522e-09 -8.119 -8.258 -0.139 35.57 HSO4- 6.968e-09 5.189e-09 -8.157 -8.285 -0.128 40.66
CaHSO4+ 1.138e-10 8.471e-11 -9.944 -10.072 -0.128 (0) CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.201e-05 2.310e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.201e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.329e-07 9.500e-08 -6.877 -7.022 -0.146 28.37 H3SiO4- 1.412e-07 1.010e-07 -6.850 -6.996 -0.146 28.37
H2SiO4-2 5.899e-13 1.803e-13 -12.229 -12.744 -0.515 (0) H2SiO4-2 6.664e-13 2.037e-13 -12.176 -12.691 -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 -1.45 -5.69 -4.24 CaSO4 Anhydrite -1.41 -5.69 -4.28 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) -119.27 -122.11 -2.84 CH4 CH4(g) -120.58 -123.42 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.72 28.48 32.20 Mg3Si2O5(OH)4 Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4
CO2(g) -2.33 -3.79 -1.46 CO2 CO2(g) -2.39 -3.85 -1.46 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -35.73 -38.83 -3.10 H2 H2(g) -36.04 -39.14 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.76 -126.75 -7.99 H2S H2S(g) -120.06 -128.05 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.83 -14.73 -2.89 O2 O2(g) -11.21 -14.10 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.50 11.26 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.40 11.26 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.01 -84.13 4.88 S Sulfur -90.00 -85.12 4.88 S
Talc -2.18 19.22 21.40 Mg3Si4O10(OH)2 Sylvite -4.47 -3.57 0.90 KCl
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2
------------------ ------------------

136
ex4.out
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@ -68,7 +68,7 @@ Initial solution 1. Precipitation from Central Oklahoma
pH = 4.500 pH = 4.500
pe = 4.000 pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 16 Specific Conductance (uS/cm, 25 oC) = 17
Density (g/cm3) = 0.99705 Density (g/cm3) = 0.99705
Volume (L) = 1.00297 Volume (L) = 1.00297
Activity of water = 1.000 Activity of water = 1.000
@ -95,58 +95,59 @@ Initial solution 1. Precipitation from Central Oklahoma
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00
OH- 3.204e-10 3.169e-10 -9.494 -9.499 -0.005 -4.10 OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13
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) 1.112e-05 C(4) 1.112e-05
CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26
HCO3- 1.558e-07 1.541e-07 -6.807 -6.812 -0.005 24.57 HCO3- 1.558e-07 1.541e-07 -6.807 -6.812 -0.005 24.57
CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65
MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46
NaHCO3 9.351e-13 9.351e-13 -12.029 -12.029 0.000 29.13 NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41
CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.07 CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.46
CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60
MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09
NaCO3- 2.610e-17 2.582e-17 -16.583 -16.588 -0.005 -2.89 NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68
Ca 9.581e-06 Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -17.52 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0)
CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 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 18.04 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05
H(0) 1.416e-20 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+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.91 K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0) KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0)
Mg 1.769e-06 Mg 1.769e-06
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.60 Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84
MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46
MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0)
MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09
N(-3) 1.485e-05 N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 18.00 NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0) NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0)
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.31 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.46
N(5) 1.692e-05 N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.43 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.51
Na 6.133e-06 Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.22 Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.41
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 27.25 NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 18.39
NaHCO3 9.351e-13 9.351e-13 -12.029 -12.029 0.000 29.13 NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41
NaCO3- 2.610e-17 2.582e-17 -16.583 -16.588 -0.005 -2.89 NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0)
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 -52.080 -52.080 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 13.23 SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 13.93
HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 35.15 HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0) NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0)
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 27.25 NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 18.39
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0) KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0)
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
@ -154,7 +155,7 @@ S(6) 1.353e-05
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -5.69 -9.93 -4.24 CaSO4 Anhydrite -5.65 -9.93 -4.28 CaSO4
Aragonite -9.34 -17.68 -8.34 CaCO3 Aragonite -9.34 -17.68 -8.34 CaCO3
Calcite -9.20 -17.68 -8.48 CaCO3 Calcite -9.20 -17.68 -8.48 CaCO3
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
@ -162,9 +163,10 @@ S(6) 1.353e-05
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O Gypsum -5.35 -9.93 -4.58 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 -11.98 -10.40 1.58 NaCl Halite -11.97 -10.40 1.57 NaCl
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) -49.19 -52.08 -2.89 O2
Sylvite -12.12 -11.22 0.90 KCl
----------------------------------------- -----------------------------------------
@ -218,7 +220,7 @@ Reaction 1.
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 32 Iterations = 30
Total H = 5.552525e+00 Total H = 5.552525e+00
Total O = 2.776344e+00 Total O = 2.776344e+00
@ -228,7 +230,7 @@ Reaction 1.
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-04 7.106e-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- 1.474e-11 1.410e-11 -10.832 -10.851 -0.019 -4.07 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 -136.686 -136.685 0.000 32.22 CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22
@ -237,46 +239,47 @@ C(4) 2.222e-04
HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48
NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -3.95 CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09
NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -17.42 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68
CaOH+ 3.810e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 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 18.07 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
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+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 8.94 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0)
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.51 Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 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 18.02 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0)
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.31 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.46
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) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 NO2- 2.623e-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 29.46 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.54
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.19 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41
NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
O(0) 8.551e-08 O(0) 8.551e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
@ -284,11 +287,11 @@ S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 13.31 SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.04
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 35.17 HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0)
@ -297,7 +300,7 @@ S(6) 2.706e-04
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.24 -7.49 -4.24 CaSO4 Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3 Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4 CH4(g) -133.84 -136.69 -2.84 CH4
@ -307,11 +310,12 @@ S(6) 2.706e-04
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) -125.76 -133.75 -7.99 H2S H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.41 -7.83 1.58 NaCl Halite -9.40 -7.83 1.57 NaCl
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) -4.48 -7.37 -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
------------------ ------------------
@ -373,7 +377,7 @@ Mixture 1.
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 0 Iterations = 6
Total H = 1.110505e+02 Total H = 1.110505e+02
Total O = 5.552688e+01 Total O = 5.552688e+01
@ -383,7 +387,7 @@ Mixture 1.
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-04 7.106e-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- 1.474e-11 1.410e-11 -10.832 -10.851 -0.019 -4.07 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 -136.686 -136.685 0.000 32.22 CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22
@ -392,46 +396,47 @@ C(4) 2.222e-04
HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48
NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -3.95 CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09
NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -17.42 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68
CaOH+ 3.810e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 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 18.07 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
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+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 8.94 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0)
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.51 Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 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 18.02 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0)
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.31 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.46
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) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 NO2- 2.623e-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 29.46 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.54
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.19 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41
NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
O(0) 8.551e-08 O(0) 8.551e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
@ -439,11 +444,11 @@ S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 13.31 SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.04
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 35.17 HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0)
@ -452,7 +457,7 @@ S(6) 2.706e-04
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.24 -7.49 -4.24 CaSO4 Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3 Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4 CH4(g) -133.84 -136.69 -2.84 CH4
@ -462,11 +467,12 @@ S(6) 2.706e-04
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) -125.76 -133.75 -7.99 H2S H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.41 -7.83 1.58 NaCl Halite -9.40 -7.83 1.57 NaCl
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) -4.48 -7.37 -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
------------------ ------------------

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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 8.274 -4.93645 0.0000e+00 1.0000e+01 -3.1345e-08 1.0000e+01 1.0441e-08 9.9995e+00 -4.9642e-04 9.9995e+00 -4.9025e-04 0.0000e+00 0.0000e+00 -6.1259 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+00 1.0000e+01 -3.1345e-08 1.0000e+01 1.0441e-08 9.9995e+00 -4.9642e-04 9.9995e+00 -4.9023e-04 0.0000e+00 0.0000e+00 -6.1259
1 react 1 -99 0 2 8.16568 -4.2798 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2992e-04 1.0000e+01 1.3929e-04 0.0000e+00 0.0000e+00 -2.0135 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.3011e-04 1.0000e+01 1.3908e-04 0.0000e+00 0.0000e+00 -2.0134
1 react 1 -99 0 3 7.97541 -3.96118 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9385e-03 1.0002e+01 2.3937e-03 0.0000e+00 0.0000e+00 -1.0512 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9392e-03 1.0002e+01 2.3930e-03 0.0000e+00 0.0000e+00 -1.0511
1 react 1 -99 0 4 7.87673 -3.80697 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5601e-03 1.0005e+01 5.1044e-03 0.0000e+00 0.0000e+00 -0.6352 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5612e-03 1.0005e+01 5.1032e-03 0.0000e+00 0.0000e+00 -0.6351
1 react 1 -99 0 5 7.72116 -3.56824 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6176e-02 1.0016e+01 1.5821e-02 0.0000e+00 0.0000e+00 -0.0132 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6178e-02 1.0016e+01 1.5819e-02 0.0000e+00 0.0000e+00 -0.0132
1 react 1 -99 0 6 7.71539 -3.56058 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6844e-02 1.0026e+01 2.6486e-02 9.5508e-03 9.5508e-03 0.0000 1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6847e-02 1.0026e+01 2.6483e-02 9.5521e-03 9.5521e-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 6.99952 4 -1.0000e+03 -6.9995e+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 7.00585 10.3888 -7.5737e+00 -7.0058e+00 -7.0971e+00 1.0000e+01 -2.6696e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8042 -10.6822 -14.6852 2 react 1 -99 0 1 7.00369 10.3683 -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 8.21212 9.18252 -5.6625e+00 -8.2121e+00 -5.1950e+00 1.7823e-06 1.7823e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8584 -5.8614 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10872 8.28591 -4.7007e+00 -9.1087e+00 -4.4668e+00 0.0000e+00 0.0000e+00 9.7196e-06 9.7196e-06 1.0000e+01 -2.0024e-05 0.0000e+00 0.0000e+00 -0.7282 -0.0000 -0.0000 -2.5466 4 react 1 -99 0 1 9.10706 8.26454 -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 9.38917 8.00542 -3.9009e+00 -9.3892e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3608e-05 6.3608e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000 5 react 1 -99 0 1 9.38811 7.98388 -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 8.35368 9.04097 -5.5204e+00 -8.3537e+00 -5.1950e+00 1.0000e+01 -3.0233e-06 1.0000e+00 1.2372e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5747 -5.5777 6 react 1 -99 0 1 8.35063 9.02098 -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 9.06981 -3.25856 -4.6618e+00 -9.0698e+00 -4.2520e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2696e-05 1.0000e+00 1.0790e-05 0.0000e+00 0.0000e+00 -0.9430 0.0000 0.0000 -2.1170 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 7.0312 -1.25576 -7.3981e+00 -7.0312e+00 -6.9215e+00 1.1879e-08 1.1879e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9544 -13.9574 8 react 1 -99 0 1 7.02917 -1.2503 -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 7.10551 11.4642 -7.0971e+00 -7.1055e+00 -6.6206e+00 4.7153e-08 4.7153e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6764 -12.6794 8 react 1 -99 0 2 7.10321 10.7195 -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 7.24081 -1.23107 -6.7961e+00 -7.2408e+00 -6.3199e+00 1.1605e-07 1.1605e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3379 -11.3409 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 7.45103 -1.5913 -6.4952e+00 -7.4510e+00 -6.0195e+00 2.4999e-07 2.4999e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9257 -9.9287 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 7.7142 -2.00473 -6.1942e+00 -7.7142e+00 -5.7200e+00 5.1310e-07 5.1310e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4630 -8.4660 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 7.89513 9.81143 -6.0005e+00 -7.8951e+00 -5.5279e+00 8.0828e-07 8.0828e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5120 -7.5150 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17766 9.60482 -5.6997e+00 -8.1777e+00 -5.2314e+00 1.6337e-06 1.6337e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0392 -6.0422 8 react 1 -99 0 7 8.17443 9.60696 -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 8.48365 -2.7691 -5.3990e+00 -8.4837e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7122e-06 1.7122e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3233 -5.1080 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 8.77841 8.98237 -5.0983e+00 -8.7784e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6948e-06 3.6948e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7279 -3.9741 8 react 1 -99 0 9 8.77515 8.98492 -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 9.03436 -3.37687 -4.7979e+00 -9.0344e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7009e-06 7.7009e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 -0.0000 -0.1716 -2.8873 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 9.07184 8.47361 -4.6638e+00 -9.0718e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.3753e-07 5.3753e-07 1.0197e-05 1.0197e-05 0.0000e+00 0.0000e+00 -0.9334 0.0000 0.0000 -2.1361 8 react 1 -99 0 11 9.07064 8.46953 -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 9.22498 8.39642 -4.3726e+00 -9.2250e+00 -3.9889e+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 -1.3542 -0.2962 0.0000 -1.2945 8 react 1 -99 0 12 9.22303 8.39579 -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 9.30439 -3.515 -4.1800e+00 -9.3044e+00 -3.8127e+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 -1.6211 -0.4776 -0.0000 -0.7607 8 react 1 -99 0 13 9.30283 -3.51488 -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 9.38917 8.43763 -3.9009e+00 -9.3892e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3608e-05 6.3608e-05 9.1162e-06 9.1162e-06 -2.0015 -0.7202 -0.0000 0.0000 8 react 1 -99 0 14 9.38811 8.43825 -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

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pH+log[K] log[H4SiO4] pH+log[K] log[H4SiO4]
-6.0002e+00 -1.2524e+01 -6.0002e+00 -1.2524e+01
-1.8975e+00 -8.4212e+00 -1.8975e+00 -8.4212e+00
-8.5316e-01 -7.3798e+00 -8.5318e-01 -7.3798e+00
3.5743e-01 -6.3763e+00 3.5642e-01 -6.3763e+00
2.1820e+00 -5.3818e+00 2.1790e+00 -5.3817e+00
4.1357e+00 -4.6004e+00 4.1326e+00 -4.6001e+00
5.2612e+00 -3.7187e+00 5.2599e+00 -3.7183e+00
5.4882e+00 -3.5536e+00 5.4872e+00 -3.5533e+00
8.0000e+00 -6.3924e+00 8.0000e+00 -6.3924e+00
4.4080e+00 -5.1950e+00 4.4080e+00 -5.1950e+00
4.4080e+00 -3.1935e+00 4.4080e+00 -3.1935e+00

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sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5001 -19.5895 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 react -99 -1.5001 -21.5012 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 1.0000e-03 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+00 7.9277e-05 2.3783e-06 4.9773e-06 7.2006e-05 1.8636e-08 0.0000e+00 2 react 3.0000e-03 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+00 7.9277e-05 2.3783e-06 4.9773e-06 7.2006e-05 1.8636e-08 0.0000e+00
2 react 4.0000e-03 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+00 6.5544e-04 1.9663e-05 4.7858e-05 5.8854e-04 2.3395e-07 0.0000e+00 2 react 4.0000e-03 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+00 6.5544e-04 1.9663e-05 4.7858e-05 5.8854e-04 2.3395e-07 0.0000e+00
2 react 8.0000e-03 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+00 3.0845e-03 9.2536e-05 3.4177e-04 2.6513e-03 2.9218e-06 0.0000e+00 2 react 8.0000e-03 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+00 3.0845e-03 9.2536e-05 3.4177e-04 2.6513e-03 2.9219e-06 0.0000e+00
2 react 1.6000e-02 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+00 8.4999e-03 2.5500e-04 1.4676e-03 6.7663e-03 2.1847e-05 0.0000e+00 2 react 1.6000e-02 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+00 8.4999e-03 2.5500e-04 1.4676e-03 6.7663e-03 2.1847e-05 0.0000e+00
2 react 3.2000e-02 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+00 2.1159e-02 6.3476e-04 5.3975e-03 1.5002e-02 1.5072e-04 0.0000e+00 2 react 3.2000e-02 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+00 2.1159e-02 6.3476e-04 5.3975e-03 1.5002e-02 1.5072e-04 0.0000e+00
2 react 6.4000e-02 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+00 5.0884e-02 1.5265e-03 1.6994e-02 3.1630e-02 7.9728e-04 0.0000e+00 2 react 6.4000e-02 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+00 5.0884e-02 1.5265e-03 1.6994e-02 3.1630e-02 7.9728e-04 0.0000e+00
@ -13,13 +13,13 @@
2 react 2.5000e-01 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+00 2.4474e-01 7.3422e-03 1.0151e-01 1.2933e-01 6.8599e-03 0.0000e+00 2 react 2.5000e-01 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+00 2.4474e-01 7.3422e-03 1.0151e-01 1.2933e-01 6.8599e-03 0.0000e+00
2 react 5.0000e-01 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+00 5.1038e-01 1.5312e-02 2.1930e-01 2.6087e-01 1.5539e-02 0.0000e+00 2 react 5.0000e-01 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+00 5.1038e-01 1.5312e-02 2.1930e-01 2.6087e-01 1.5539e-02 0.0000e+00
2 react 1.0000e+00 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+00 1.0428e+00 3.1285e-02 4.5585e-01 5.2398e-01 3.3004e-02 0.0000e+00 2 react 1.0000e+00 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+00 1.0428e+00 3.1285e-02 4.5585e-01 5.2398e-01 3.3004e-02 0.0000e+00
3 i_gas -99 -1.5001 -19.5895 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 i_gas -99 -1.5001 -21.5012 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
3 react 1.0000e-03 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-02 6.0800e-02 1.8240e-03 3.0424e-02 5.2433e-04 3.3467e-05 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-02 6.0800e-02 1.8240e-03 3.0424e-02 5.2433e-04 3.3467e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00 3 react 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00
3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6249e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00
3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00
3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00
3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0151e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00
3 react 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00 3 react 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00
3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00 3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00
3 react 1.2500e-01 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-01 1.8647e-01 5.5940e-03 8.6880e-02 6.5544e-02 4.1871e-03 0.0000e+00 3 react 1.2500e-01 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-01 1.8647e-01 5.5940e-03 8.6880e-02 6.5544e-02 4.1871e-03 0.0000e+00

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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 -0.0561601 9.9646e-08 1.4021e-11 3.3472e-10 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 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 -6.81076e-06 0.0999508 0.999998 -9.6674e-05 -0.0483609 9.9036e-08 3.8367e-11 9.1585e-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
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.82714e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7418e-08 1.0318e-10 2.4621e-09 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
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.1471e-06 0.0999652 0.999999 -6.88826e-05 -0.0344534 9.3285e-08 2.6909e-10 6.4162e-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
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19841e-06 0.0999713 0.999999 -5.70009e-05 -0.0285087 8.3661e-08 6.5692e-10 1.5635e-08 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
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.5793e-07 0.0999766 0.999999 -4.64738e-05 -0.0232424 6.5332e-08 1.3999e-09 3.3202e-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
11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41586e-07 0.0999813 0.999999 -3.72194e-05 -0.0186132 4.0846e-08 2.4012e-09 5.6678e-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
12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.41635e-07 0.0999854 0.999999 -2.9115e-05 -0.0145597 2.0058e-08 3.2590e-09 7.6617e-08 12 react 1 -99 0 1 6.75 13.0945 -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 1.00419e-08 0.0999891 1 -2.20136e-05 -0.011008 8.2741e-09 3.7487e-09 8.7927e-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
14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.65123e-07 0.0999923 1 -1.57484e-05 -0.00787482 3.1104e-09 3.9643e-09 9.2890e-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
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.76439e-07 0.0999953 1 -1.01328e-05 -0.00506666 1.1204e-09 4.0477e-09 9.4807e-08 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506666 1.1918e-09 4.0447e-09 9.4738e-08
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.15972e-07 0.0999982 1 -4.96215e-06 -0.00248112 3.9620e-10 4.0781e-09 9.5507e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08
17 react 1 -99 0 1 8 11.666 -99 25.000 1.29938e-06 0.100001 1 -1.78726e-08 -8.93621e-06 1.3920e-10 4.0890e-09 9.5757e-08 17 react 1 -99 0 1 8 11.6659 -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 -1.21092e-05 0.100042 0.999998 -0.000112359 -0.0562118 9.9667e-05 1.4014e-08 3.1361e-07 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80119e-06 0.10005 0.999998 -9.69008e-05 -0.0484744 9.9178e-05 3.8331e-08 7.7369e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80984e-06 0.100056 0.999998 -8.26124e-05 -0.0413236 9.8227e-05 1.0331e-07 1.6523e-06 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.11643e-06 0.100062 0.999999 -6.97238e-05 -0.0348742 9.6855e-05 2.7480e-07 2.8392e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14418e-06 0.100066 0.999999 -5.82332e-05 -0.0291252 9.5339e-05 7.2467e-07 3.8821e-06 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.61994e-07 0.100069 0.999999 -4.81457e-05 -0.0240787 9.3513e-05 1.8877e-06 4.5049e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.72877e-07 0.10007 1 -3.9638e-05 -0.019823 9.0314e-05 4.7290e-06 4.7928e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.49067e-07 0.100067 1 -3.30124e-05 -0.0165089 8.4061e-05 1.0752e-05 4.9095e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.95814e-07 0.10006 1 -2.84029e-05 -0.0142034 7.3837e-05 2.0758e-05 4.9552e-06 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.60532e-07 0.100048 1 -2.53852e-05 -0.0126942 6.0929e-05 3.3396e-05 4.9740e-06 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06
30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.68382e-06 0.100036 1 -2.31566e-05 -0.0115796 4.7540e-05 4.6402e-05 4.9827e-06 30 react 2 -99 0 1 7.5 12.2373 -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 11.9517 -99 25.000 2.91138e-06 0.100025 1 -2.10636e-05 -0.0105328 3.5151e-05 5.8210e-05 4.9873e-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
32 react 2 -99 0 1 8 11.666 -99 25.000 5.06702e-06 0.100016 1 -1.87667e-05 -0.00938411 2.4475e-05 6.7966e-05 4.9898e-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

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Days Fe(2) Fe(3) pH si_goethite Days Fe(2) Fe(3) pH si_goethite
0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01
1.1574e-03 9.8942e+01 1.0582e+00 6.0473e+00 6.6422e+00 1.1574e-03 9.8934e+01 1.0659e+00 6.0444e+00 6.6428e+00
5.7870e-03 9.8205e+01 1.7951e+00 5.8094e+00 6.6542e+00 5.7870e-03 9.8192e+01 1.8075e+00 5.8065e+00 6.6545e+00
4.1667e-02 9.6590e+01 3.4102e+00 5.5244e+00 6.6601e+00 4.1667e-02 9.6567e+01 3.4332e+00 5.5216e+00 6.6603e+00
1.6667e-01 9.4636e+01 5.3645e+00 5.3266e+00 6.6620e+00 1.6667e-01 9.4600e+01 5.4003e+00 5.3238e+00 6.6621e+00
4.1667e-01 9.2759e+01 7.2409e+00 5.1972e+00 6.6627e+00 4.1667e-01 9.2711e+01 7.2889e+00 5.1945e+00 6.6628e+00
1.0000e+00 9.0351e+01 9.6489e+00 5.0747e+00 6.6632e+00 1.0000e+00 9.0288e+01 9.7124e+00 5.0720e+00 6.6633e+00
2.0000e+00 8.7887e+01 1.2113e+01 4.9787e+00 6.6635e+00 2.0000e+00 8.7808e+01 1.2192e+01 4.9760e+00 6.6635e+00
4.0000e+00 8.4797e+01 1.5203e+01 4.8838e+00 6.6637e+00 4.0000e+00 8.4698e+01 1.5302e+01 4.8811e+00 6.6638e+00
6.0000e+00 8.2638e+01 1.7362e+01 4.8288e+00 6.6639e+00 6.0000e+00 8.2526e+01 1.7474e+01 4.8262e+00 6.6639e+00
8.0000e+00 8.0926e+01 1.9074e+01 4.7901e+00 6.6639e+00 8.0000e+00 8.0803e+01 1.9197e+01 4.7875e+00 6.6640e+00
1.0000e+01 7.9484e+01 2.0516e+01 4.7602e+00 6.6640e+00 1.0000e+01 7.9352e+01 2.0648e+01 4.7577e+00 6.6640e+00