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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7709 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst 2013-05-13 22:53:33 +00:00
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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) 4.377e-04 4.377e-04 Equilibrium with O2(g) O(0) 4.376e-04 4.376e-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
@ -120,20 +120,20 @@ 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) = 53257 Specific Conductance (uS/cm, 25 oC) = 53276
Density (g/cm3) = 1.02327 Density (g/cm3) = 1.02327
Volume (L) = 1.01473 Volume (L) = 1.01472
Activity of water = 0.981 Activity of water = 0.981
Ionic strength = 6.745e-01 Ionic strength = 6.747e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.257e-03 Total carbon (mol/kg) = 2.182e-03
Total CO2 (mol/kg) = 2.257e-03 Total CO2 (mol/kg) = 2.182e-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 = 1.110149e+02 Total H = 1.110147e+02
Total O = 5.563077e+01 Total O = 5.563054e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
@ -148,173 +148,173 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.984e-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) 2.257e-03 C(4) 2.182e-03
HCO3- 1.238e-03 8.359e-04 -2.907 -3.078 -0.170 27.87 HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 27.06
NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 2.13
MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 3.18
CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.34 CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -2.23
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CO2 9.887e-06 1.155e-05 -5.005 -4.937 0.067 30.26 CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 29.09
UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.70 Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01 MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 7.01
MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 (0)
MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 (0)
FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.437e-19 Fe(2) 6.492e-19
Fe+2 4.891e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66 Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0) FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0)
FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
FeOH+ 8.697e-21 5.768e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.097 0.067 (0) Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.283e-26 4.830e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0) FeHSO4+ 2.753e-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 -0.170 (0) Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0)
FeOH+2 1.481e-13 2.865e-14 -12.830 -13.543 -0.713 (0) FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0)
FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.431e-19 2.727e-20 -18.465 -19.564 -1.100 (0) Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0)
Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0) Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.360e-24 2.210e-26 -23.627 -25.656 -2.029 (0) Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0)
FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0) FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
Fe3(OH)4+5 1.054e-29 7.129e-33 -28.977 -32.147 -3.170 (0) Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (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 9.66 K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.127e-09 4.875e-10 -8.672 -9.312 -0.640 -15.99 Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -15.99
MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01 MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 7.01
MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 4.99
MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 (0)
MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 (0)
MnOH+ 3.074e-12 2.039e-12 -11.512 -11.691 -0.178 (0) MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0)
Mn(OH)3- 5.020e-20 3.329e-20 -19.299 -19.478 -0.178 (0) Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0)
Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0) Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 (0)
Mn(3) 5.354e-26 Mn(3) 5.279e-26
Mn+3 5.354e-26 4.255e-27 -25.271 -26.371 -1.100 (0) Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.610e-06 9.049e-07 -5.793 -6.043 -0.250 18.44 NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44
NH3 7.327e-08 8.558e-08 -7.135 -7.068 0.067 24.46 NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.46
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (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 2.845e-06 -5.314 -5.546 -0.232 30.32 NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.32
Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0) Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.58
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.62
NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 2.13
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 3.18
NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
O(0) 4.377e-04 O(0) 4.376e-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 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99 SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.62
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 (0)
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0) NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0)
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 4.99
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0) Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0) FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0)
FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0) FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0) FeHSO4+ 2.753e-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 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
U(4) 1.830e-21 U(4) 1.088e-21
U(OH)5- 1.830e-21 1.367e-21 -20.738 -20.864 -0.127 (0) U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0)
U(OH)4 2.922e-25 3.413e-25 -24.534 -24.467 0.067 (0) U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0)
U+4 0.000e+00 0.000e+00 -46.746 -48.775 -2.029 (0) U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0)
U(5) 2.871e-18 U(5) 1.707e-18
UO2+ 2.871e-18 2.144e-18 -17.542 -17.669 -0.127 (0) UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
UO2OH+ 5.991e-14 4.474e-14 -13.222 -13.349 -0.127 (0) UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0)
UO2+2 5.350e-16 1.664e-16 -15.272 -15.779 -0.507 (0) UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0)
(UO2)2(OH)2+2 5.579e-21 1.736e-21 -20.253 -20.761 -0.507 (0) (UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0)
(UO2)3(OH)5+ 1.610e-22 1.203e-22 -21.793 -21.920 -0.127 (0) (UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -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 -0.92 -5.20 -4.28 CaSO4 Anhydrite -0.93 -5.20 -4.28 CaSO4
Aragonite 0.53 -7.80 -8.34 CaCO3 Aragonite 0.61 -7.73 -8.34 CaCO3
Calcite 0.68 -7.80 -8.48 CaCO3 Calcite 0.75 -7.73 -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) -3.48 -4.94 -1.46 CO2 CO2(g) -3.40 -4.86 -1.46 CO2
Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 Dolomite 2.39 -14.70 -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 -2.48 -0.91 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4 Hausmannite 1.55 62.58 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 2.40 27.74 25.34 MnOOH Manganite 2.39 27.73 25.34 MnOOH
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
NH3(g) -8.86 -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 -8.10 7.10 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 -3.37 -14.50 -11.13 MnCO3 Rhodochrosite -3.30 -14.43 -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 -13.25 -24.14 -10.89 FeCO3 Siderite -13.17 -24.06 -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 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 -12.42 -15.91 -3.49 UO2 Uraninite -12.65 -16.14 -3.49 UO2
------------------ ------------------

4162
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1240
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2
ex11.out
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@ -208,6 +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 4.07 Seconds. End of Run after 4.11 Seconds.
------------------------------ ------------------------------

2
ex12.out
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@ -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 1.46 Seconds. End of Run after 1.48 Seconds.
------------------------------ ------------------------------

6
ex12a.out
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@ -165,7 +165,7 @@ WARNING: No dispersivities were read; disp = 0 assumed.
7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-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 -2.2212e-09 -8.8983e-11 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
------------------------------ -----------------------------
End of Run after 1.29 Seconds. End of Run after 1.3 Seconds.
------------------------------ -----------------------------

6
ex13c.out
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@ -770,7 +770,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
------------------------------ -----------------------------
End of Run after 0.39 Seconds. End of Run after 0.4 Seconds.
------------------------------ -----------------------------

492
ex14.out
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@ -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) = 485621 Specific Conductance (uS/cm, 25 oC) = 485602
Density (g/cm3) = 1.21497 Density (g/cm3) = 1.21497
Volume (L) = 1.13864 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) = 3.842e-03 Total alkalinity (eq/kg) = 3.827e-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) = -6.410e-16 Electrical balance (eq) = -2.386e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15 Iterations = 12
Total H = 1.110163e+02 Total H = 1.110163e+02
Total O = 5.553698e+01 Total O = 5.553696e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -112,68 +112,68 @@ Initial solution 1. Brine
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 4.621e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.521e-12 7.775e-09 -11.070 -8.109 2.960 (0) HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0)
AsO4-3 2.775e-21 1.270e-14 -20.557 -13.896 6.661 (0) AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.725 -143.999 0.727 32.22 CH4 0.000e+00 0.000e+00 -144.673 -143.947 0.727 32.22
C(4) 3.960e-03 C(4) 3.960e-03
CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08
MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01
NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 44.52
HCO3- 1.953e-04 1.129e-04 -3.709 -3.947 -0.238 54.45 NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 2.13
CO2 1.175e-04 6.266e-04 -3.930 -3.203 0.727 30.26 CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 29.09
CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60
MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09
NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 34.77
CO3-2 2.444e-08 2.735e-09 -7.612 -8.563 -0.951 17.09 CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 7.76
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.631e-01 7.107e-01 -0.334 -0.148 0.186 -13.79 Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79
CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08
CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50 CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50
CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60
CaOH+ 8.695e-09 4.779e-08 -8.061 -7.321 0.740 (0) CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 0.740 (0)
CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0) CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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 1.588e-01 5.221e-01 -0.799 -0.282 0.517 -17.22 Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22
MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01
MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84
MgOH+ 1.227e-06 7.680e-07 -5.911 -6.115 -0.204 (0) MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0)
MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77 Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77
NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57 NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57
NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 2.13
NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 34.77
NaOH 8.247e-19 4.397e-18 -18.084 -17.357 0.727 (0) NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0)
O(0) 9.589e-05 O(0) 9.590e-05
O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O2 4.795e-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 -141.065 -140.338 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 -141.232 -141.567 -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 -147.759 -148.772 -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- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57 NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57
CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50 CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50
MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84
SO4-2 5.958e-04 2.959e-05 -3.225 -4.529 -1.304 24.07 SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.07
CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0) CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0)
HSO4- 1.013e-09 5.570e-09 -8.994 -8.254 0.740 42.16 HSO4- 1.014e-09 5.572e-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 -4.68 -4.28 CaSO4 Anhydrite -0.40 -4.68 -4.28 CaSO4
Aragonite -0.38 -8.71 -8.34 CaCO3 Aragonite -0.32 -8.66 -8.34 CaCO3
Calcite -0.23 -8.71 -8.48 CaCO3 Calcite -0.18 -8.66 -8.48 CaCO3
CH4(g) -141.16 -144.00 -2.84 CH4 CH4(g) -141.10 -143.95 -2.84 CH4
CO2(g) -1.74 -3.20 -1.46 CO2 CO2(g) -1.69 -3.15 -1.46 CO2
Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2
Gypsum -0.31 -4.89 -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
@ -218,101 +218,101 @@ 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 1.020e-01 1.984e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.021e-01 2.144e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.016e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.094e-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 4.008e-03 4.008e-03 C 4.004e-03 4.004e-03
Ca 4.645e-01 4.645e-01 Ca 4.644e-01 4.644e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.619e-01 1.619e-01 Mg 1.620e-01 1.620e-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 = 5.936 Charge balance pH = 5.885 Charge balance
pe = 14.739 Adjusted to redox equilibrium pe = 14.789 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 485604 Specific Conductance (uS/cm, 25 oC) = 485585
Density (g/cm3) = 1.21496 Density (g/cm3) = 1.21496
Volume (L) = 1.13864 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) = 3.939e-03 Total alkalinity (eq/kg) = 3.914e-03
Total CO2 (mol/kg) = 4.008e-03 Total CO2 (mol/kg) = 4.004e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 4.981e-13 Electrical balance (eq) = 1.036e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3 Iterations = 3
Total H = 1.110163e+02 Total H = 1.110163e+02
Total O = 5.553712e+01 Total O = 5.553709e+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+ 1.651e-06 1.160e-06 -5.782 -5.936 -0.153 0.00 H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00
OH- 1.482e-08 6.848e-09 -7.829 -8.164 -0.335 6.33 OH- 1.320e-08 6.096e-09 -7.880 -8.215 -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 1.423e-11 1.298e-08 -10.847 -7.887 2.960 (0) HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0)
H3AsO4 5.190e-12 2.767e-11 -11.285 -10.558 0.727 (0) H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0)
AsO4-3 7.735e-21 3.540e-14 -20.112 -13.451 6.660 (0) AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.938 -144.211 0.727 32.22 CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 32.22
C(4) 4.008e-03 C(4) 4.004e-03
CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08
MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01
NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 44.53
HCO3- 1.997e-04 1.155e-04 -3.700 -3.937 -0.238 54.45 NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 2.13
CO2 7.201e-05 3.839e-04 -4.143 -3.416 0.727 30.26 CO2 9.094e-05 4.848e-04 -4.041 -3.314 0.727 29.09
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 4.392e-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
NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09 NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 34.77
CO3-2 4.175e-08 4.671e-09 -7.379 -8.331 -0.951 17.09 CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 7.76
Ca 4.645e-01 Ca 4.644e-01
Ca+2 4.621e-01 7.091e-01 -0.335 -0.149 0.186 -13.79 Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08
CaSO4 6.994e-04 3.729e-03 -3.155 -2.428 0.727 7.50 CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 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+ 1.449e-08 7.962e-08 -7.839 -7.099 0.740 (0) CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 0.740 (0)
CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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 1.619e-01 Mg 1.620e-01
Mg+2 1.598e-01 5.253e-01 -0.796 -0.280 0.517 -17.22 Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22
MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01
MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84 MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84
MgOH+ 2.062e-06 1.290e-06 -5.686 -5.889 -0.204 (0) MgOH+ 1.834e-06 1.148e-06 -5.737 -5.940 -0.204 (0)
MgCO3 4.392e-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 1.072e+01 0.732 1.030 0.298 1.77 Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77
NaSO4- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 42.57
NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 2.13
NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09 NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 34.77
NaOH 1.377e-18 7.341e-18 -17.861 -17.134 0.727 (0) NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0)
O(0) 9.589e-05 O(0) 9.590e-05
O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O2 4.795e-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 -141.455 -141.790 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12
H2S 0.000e+00 0.000e+00 -141.511 -140.784 0.727 37.16 H2S 0.000e+00 0.000e+00 -141.410 -140.683 0.727 37.16
S-2 0.000e+00 0.000e+00 -147.759 -148.772 -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- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 42.57
CaSO4 6.994e-04 3.729e-03 -3.155 -2.428 0.727 7.50 CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50
MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84 MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84
SO4-2 5.955e-04 2.957e-05 -3.225 -4.529 -1.304 24.07 SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.07
CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0)
HSO4- 6.066e-10 3.334e-09 -9.217 -8.477 0.740 42.16 HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -321,16 +321,16 @@ S(6) 4.725e-03
Anhydrite -0.40 -4.68 -4.28 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) -141.37 -144.21 -2.84 CH4 CH4(g) -141.27 -144.11 -2.84 CH4
CO2(g) -1.96 -3.42 -1.46 CO2 CO2(g) -1.85 -3.31 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.31 -4.89 -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) -139.73 -147.73 -7.99 H2S H2S(g) -139.63 -147.62 -7.99 H2S
Halite 0.08 1.65 1.57 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 -104.32 -99.43 4.88 S Sulfur -104.22 -99.33 4.88 S
------------------ ------------------
@ -362,8 +362,8 @@ X 1.000e+00 mol
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
NaX 9.011e-01 9.011e-01 9.011e-01 0.298 NaX 9.011e-01 9.011e-01 9.011e-01 0.298
CaX2 4.061e-02 8.122e-02 8.122e-02 0.186 CaX2 4.058e-02 8.117e-02 8.117e-02 0.186
MgX2 8.861e-03 1.772e-02 1.772e-02 0.517 MgX2 8.856e-03 1.771e-02 1.771e-02 0.517
------------------------------------------------------ ------------------------------------------------------
Beginning of initial surface-composition calculations. Beginning of initial surface-composition calculations.
@ -372,11 +372,11 @@ Beginning of initial surface-composition calculations.
Surface 1. Surface 1.
Surf Surf
4.995e-02 Surface charge, eq 5.159e-02 Surface charge, eq
2.678e-01 sigma, C/m**2 2.765e-01 sigma, C/m**2
3.950e-02 psi, V 4.058e-02 psi, V
-1.537e+00 -F*psi/RT -1.579e+00 -F*psi/RT
2.149e-01 exp(-F*psi/RT) 2.061e-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
@ -386,12 +386,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.572e-02 0.796 5.572e-02 -1.254 SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247
SurfOH 1.146e-02 0.164 1.146e-02 -1.941 SurfOH 1.081e-02 0.154 1.081e-02 -1.966
SurfOHAsO4-3 1.554e-03 0.022 1.554e-03 -2.809 SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880
SurfHAsO4- 1.047e-03 0.015 1.047e-03 -2.980 SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987
SurfH2AsO4 1.647e-04 0.002 1.647e-04 -3.783 SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758
SurfO- 5.403e-05 0.001 5.403e-05 -4.267 SurfO- 4.732e-05 0.001 4.732e-05 -4.325
------------------ ------------------
End of simulation. End of simulation.
@ -448,7 +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) = 7.348e-16 Electrical balance (eq) = 7.532e-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
@ -465,15 +465,15 @@ Initial solution 0. 20 x precipitation
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
C(4) 1.096e-05 C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 30.26 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 29.09
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 24.71
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 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 2.13
CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -4.37 CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -5.51
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- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66 NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -0.61
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 Ca+2 1.860e-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
@ -494,8 +494,8 @@ Mg 3.580e-05
Na 1.227e-04 Na 1.227e-04
Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.39 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 18.43 NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 18.43
NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 2.13
NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66 NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -0.61
NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0) 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
@ -544,114 +544,114 @@ Using pure phase assemblage 0.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.96 -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 -4.100e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.445e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.439e-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 -1.357e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.180e-03 7.180e-03 C 7.170e-03 7.170e-03
Ca 1.895e-03 1.895e-03 Ca 1.893e-03 1.893e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.395e-03 1.395e-03 Mg 1.393e-03 1.393e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.042 Charge balance pH = 7.043 Charge balance
pe = 13.580 Adjusted to redox equilibrium pe = 13.579 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 589 Specific Conductance (uS/cm, 25 oC) = 588
Density (g/cm3) = 0.99748 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 = 9.697e-03 Ionic strength = 9.688e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.099e-03 Total alkalinity (eq/kg) = 6.092e-03
Total CO2 (mol/kg) = 7.180e-03 Total CO2 (mol/kg) = 7.170e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.337e-15 Electrical balance (eq) = 2.287e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552509e+01 Total O = 5.552507e+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- 1.236e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 OH- 1.239e-07 1.116e-07 -6.907 -6.952 -0.045 -4.03
H+ 9.931e-08 9.080e-08 -7.003 -7.042 -0.039 0.00 H+ 9.913e-08 9.064e-08 -7.004 -7.043 -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 -143.549 -143.548 0.001 32.22
C(4) 7.180e-03 C(4) 7.170e-03
HCO3- 5.921e-03 5.366e-03 -2.228 -2.270 -0.043 24.69 HCO3- 5.916e-03 5.361e-03 -2.228 -2.271 -0.043 24.80
CO2 1.093e-03 1.096e-03 -2.961 -2.960 0.001 30.26 CO2 1.090e-03 1.093e-03 -2.962 -2.961 0.001 29.09
CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 CaHCO3+ 8.999e-05 8.169e-05 -4.046 -4.088 -0.042 9.72
MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 MgHCO3+ 6.147e-05 5.549e-05 -4.211 -4.256 -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 2.771e-06 -5.386 -5.557 -0.171 -4.11 CO3-2 4.112e-06 2.774e-06 -5.386 -5.557 -0.171 -5.25
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 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13
NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 NaCO3- 6.325e-09 5.712e-09 -8.199 -8.243 -0.044 -0.51
Ca 1.895e-03 Ca 1.893e-03
Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.93 Ca+2 1.771e-03 1.194e-03 -2.752 -2.923 -0.171 -17.93
CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 CaHCO3+ 8.999e-05 8.169e-05 -4.046 -4.088 -0.042 9.72
CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50 CaSO4 2.608e-05 2.614e-05 -4.584 -4.583 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+ 2.418e-09 2.184e-09 -8.616 -8.661 -0.044 (0) CaOH+ 2.420e-09 2.186e-09 -8.616 -8.660 -0.044 (0)
CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) CaHSO4+ 1.724e-11 1.557e-11 -10.763 -10.808 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
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 1.393e-03
Mg+2 1.305e-03 8.854e-04 -2.884 -3.053 -0.169 -21.62 Mg+2 1.304e-03 8.846e-04 -2.885 -3.053 -0.169 -21.62
MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 MgHCO3+ 6.147e-05 5.549e-05 -4.211 -4.256 -0.044 5.53
MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 MgSO4 2.547e-05 2.553e-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+ 3.898e-08 3.543e-08 -7.409 -7.451 -0.041 (0)
Na 1.227e-04 Na 1.227e-04
Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 -1.32
NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13
NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 NaSO4- 7.529e-08 6.823e-08 -7.123 -7.166 -0.043 18.60
NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 NaCO3- 6.325e-09 5.712e-09 -8.199 -8.243 -0.044 -0.51
NaOH 1.218e-21 1.221e-21 -20.914 -20.913 0.001 (0) NaOH 1.232e-21 1.235e-21 -20.909 -20.908 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
HS- 0.000e+00 0.000e+00 -142.234 -142.279 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.234 -142.279 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.380 -142.379 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.381 -142.380 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 14.26 SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 14.26
CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50 CaSO4 2.608e-05 2.614e-05 -4.584 -4.583 0.001 7.50
MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 MgSO4 2.547e-05 2.553e-05 -4.594 -4.593 0.001 5.84
NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 NaSO4- 7.529e-08 6.823e-08 -7.123 -7.166 -0.043 18.60
HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34 HSO4- 1.201e-09 1.085e-09 -8.920 -8.965 -0.044 40.34
CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) CaHSO4+ 1.724e-11 1.557e-11 -10.763 -10.808 -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 -2.55 -6.83 -4.28 CaSO4 Anhydrite -2.56 -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) -140.71 -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 -9.45 -7.88 1.57 NaCl Halite -9.44 -7.87 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 -101.14 4.88 S
------------------ ------------------
@ -897,16 +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 3.563e-07 Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.650e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Surf Surf
2.228e-03 Surface charge, eq 2.287e-03 Surface charge, eq
1.195e-02 sigma, C/m**2 1.226e-02 sigma, C/m**2
4.652e-02 psi, V 4.750e-02 psi, V
-1.811e+00 -F*psi/RT -1.849e+00 -F*psi/RT
1.636e-01 exp(-F*psi/RT) 1.574e-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
@ -916,12 +916,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 4.915e-02 0.702 4.916e-02 -1.308 SurfOH 4.962e-02 0.709 4.962e-02 -1.304
SurfOH2+ 1.425e-02 0.204 1.425e-02 -1.846 SurfOH2+ 1.381e-02 0.197 1.381e-02 -1.860
SurfO- 3.885e-03 0.056 3.886e-03 -2.411 SurfO- 4.083e-03 0.058 4.083e-03 -2.389
SurfOHAsO4-3 2.709e-03 0.039 2.709e-03 -2.567 SurfOHAsO4-3 2.480e-03 0.035 2.480e-03 -2.606
SurfHAsO4- 5.095e-06 0.000 5.095e-06 -5.293 SurfHAsO4- 4.303e-06 0.000 4.303e-06 -5.366
SurfH2AsO4 4.778e-08 0.000 4.779e-08 -7.321 SurfH2AsO4 3.877e-08 0.000 3.877e-08 -7.412
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -930,102 +930,102 @@ 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 6.786e-01 6.786e-01 -0.171 CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171
MgX2 1.602e-01 3.204e-01 3.204e-01 -0.169 MgX2 1.603e-01 3.205e-01 3.205e-01 -0.169
NaX 9.469e-04 9.469e-04 9.469e-04 -0.044 NaX 9.563e-04 9.563e-04 9.563e-04 -0.044
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 4.412e-10 4.412e-10 As 3.556e-10 3.555e-10
C 7.179e-03 7.179e-03 C 7.169e-03 7.169e-03
Ca 1.882e-03 1.881e-03 Ca 1.879e-03 1.879e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.408e-03 1.408e-03 Mg 1.407e-03 1.406e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.042 Charge balance pH = 7.042 Charge balance
pe = 13.581 Adjusted to redox equilibrium pe = 13.580 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 589 Specific Conductance (uS/cm, 25 oC) = 588
Density (g/cm3) = 0.99748 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 = 9.695e-03 Ionic strength = 9.686e-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) = 6.090e-03
Total CO2 (mol/kg) = 7.179e-03 Total CO2 (mol/kg) = 7.169e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.579e-09 Electrical balance (eq) = 6.869e-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
Total O = 5.552509e+01 Total O = 5.552506e+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- 1.235e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 OH- 1.238e-07 1.115e-07 -6.907 -6.953 -0.045 -4.03
H+ 9.940e-08 9.088e-08 -7.003 -7.042 -0.039 0.00 H+ 9.922e-08 9.072e-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 4.412e-10 As 3.556e-10
HAsO4-2 2.739e-10 1.823e-10 -9.562 -9.739 -0.177 (0) HAsO4-2 2.209e-10 1.470e-10 -9.656 -9.833 -0.177 (0)
H2AsO4- 1.673e-10 1.511e-10 -9.777 -9.821 -0.044 (0) H2AsO4- 1.347e-10 1.216e-10 -9.871 -9.915 -0.044 (0)
AsO4-3 1.586e-14 6.342e-15 -13.800 -14.198 -0.398 (0) AsO4-3 1.281e-14 5.124e-15 -13.892 -14.290 -0.398 (0)
H3AsO4 2.380e-15 2.386e-15 -14.623 -14.622 0.001 (0) H3AsO4 1.913e-15 1.917e-15 -14.718 -14.717 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 -143.549 -143.548 0.001 32.22
C(4) 7.179e-03 C(4) 7.169e-03
HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.69 HCO3- 5.915e-03 5.360e-03 -2.228 -2.271 -0.043 24.80
CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 CO2 1.091e-03 1.094e-03 -2.962 -2.961 0.001 29.09
CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 CaHCO3+ 8.931e-05 8.107e-05 -4.049 -4.091 -0.042 9.72
MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 MgHCO3+ 6.204e-05 5.601e-05 -4.207 -4.252 -0.044 5.53
CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60
CO3-2 4.104e-06 2.769e-06 -5.387 -5.558 -0.171 -4.11 CO3-2 4.107e-06 2.771e-06 -5.386 -5.557 -0.171 -5.25
MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41 NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13
NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 NaCO3- 6.319e-09 5.707e-09 -8.199 -8.244 -0.044 -0.51
Ca 1.882e-03 Ca 1.879e-03
Ca+2 1.761e-03 1.187e-03 -2.754 -2.926 -0.171 -17.93 Ca+2 1.758e-03 1.185e-03 -2.755 -2.926 -0.171 -17.93
CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 CaHCO3+ 8.931e-05 8.107e-05 -4.049 -4.091 -0.042 9.72
CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 CaSO4 2.589e-05 2.594e-05 -4.587 -4.586 0.001 7.50
CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60
CaOH+ 2.399e-09 2.167e-09 -8.620 -8.664 -0.044 (0) CaOH+ 2.401e-09 2.168e-09 -8.620 -8.664 -0.044 (0)
CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) CaHSO4+ 1.713e-11 1.547e-11 -10.766 -10.810 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
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 1.407e-03
Mg+2 1.317e-03 8.936e-04 -2.880 -3.049 -0.169 -21.62 Mg+2 1.316e-03 8.930e-04 -2.881 -3.049 -0.169 -21.62
MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 MgHCO3+ 6.204e-05 5.601e-05 -4.207 -4.252 -0.044 5.53
MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 MgSO4 2.571e-05 2.576e-05 -4.590 -4.589 0.001 5.84
MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
MgOH+ 3.927e-08 3.569e-08 -7.406 -7.447 -0.041 (0) MgOH+ 3.931e-08 3.573e-08 -7.405 -7.447 -0.041 (0)
Na 1.227e-04 Na 1.227e-04
Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 -1.32
NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41 NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13
NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 NaSO4- 7.528e-08 6.823e-08 -7.123 -7.166 -0.043 18.60
NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 NaCO3- 6.319e-09 5.707e-09 -8.199 -8.244 -0.044 -0.51
NaOH 1.217e-21 1.220e-21 -20.915 -20.914 0.001 (0) NaOH 1.231e-21 1.234e-21 -20.910 -20.909 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
HS- 0.000e+00 0.000e+00 -142.233 -142.278 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.234 -142.279 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.379 -142.378 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.381 -142.380 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 14.26 SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 14.26
CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 CaSO4 2.589e-05 2.594e-05 -4.587 -4.586 0.001 7.50
MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 MgSO4 2.571e-05 2.576e-05 -4.590 -4.589 0.001 5.84
NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 NaSO4- 7.528e-08 6.823e-08 -7.123 -7.166 -0.043 18.60
HSO4- 1.204e-09 1.087e-09 -8.919 -8.964 -0.044 40.34 HSO4- 1.202e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) CaHSO4+ 1.713e-11 1.547e-11 -10.766 -10.810 -0.044 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1034,16 +1034,16 @@ S(6) 2.351e-04
Anhydrite -2.56 -6.84 -4.28 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) -140.71 -143.55 -2.84 CH4
CO2(g) -1.50 -2.96 -1.46 CO2 CO2(g) -1.50 -2.96 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O Gypsum -2.26 -6.84 -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 -9.45 -7.88 1.57 NaCl Halite -9.44 -7.87 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 -101.14 4.88 S
------------------ ------------------
@ -1055,6 +1055,6 @@ Reading input data for simulation 6.
------------------------------------ ------------------------------------
------------------------------ ------------------------------
End of Run after 0.26 Seconds. End of Run after 0.25 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 4.6453e-01 1.6192e-01 5.4020e+00 2.5000e-02 5.9357e+00 0.0000e+00 1 4.6445e-01 1.6199e-01 5.4020e+00 2.5000e-02 5.8852e+00 0.0000e+00
1 3.0943e-04 2.2001e-04 9.3424e-02 2.2422e-03 7.2906e+00 2.7655e+00 1 3.4368e-04 2.4423e-04 9.3356e-02 1.5347e-03 7.2237e+00 2.5220e+00
2 2.6159e-05 1.7418e-05 2.2725e-02 2.8286e-01 8.7231e+00 2.7652e+00 2 2.8497e-05 1.9115e-05 2.3488e-02 1.7854e-01 8.6602e+00 2.5218e+00
3 1.4677e-05 9.0598e-06 1.4460e-02 1.6324e+00 9.1924e+00 2.7636e+00 3 1.5189e-05 9.4336e-06 1.4710e-02 1.1655e+00 9.1602e+00 2.5207e+00
4 1.2943e-05 7.7962e-06 1.2497e-02 2.6548e+00 9.3254e+00 2.7610e+00 4 1.3263e-05 8.0297e-06 1.2675e-02 1.9565e+00 9.3007e+00 2.5187e+00
5 1.2579e-05 7.5316e-06 1.1727e-02 3.0534e+00 9.3635e+00 2.7579e+00 5 1.2860e-05 7.7372e-06 1.1884e-02 2.2700e+00 9.3408e+00 2.5164e+00
6 1.2623e-05 7.5661e-06 1.1340e-02 3.0976e+00 9.3667e+00 2.7548e+00 6 1.2902e-05 7.7697e-06 1.1485e-02 2.3080e+00 9.3445e+00 2.5141e+00
7 1.2835e-05 7.7226e-06 1.1107e-02 2.9842e+00 9.3555e+00 2.7518e+00 7 1.3122e-05 7.9326e-06 1.1242e-02 2.2239e+00 9.3334e+00 2.5119e+00
8 1.3126e-05 7.9378e-06 1.0942e-02 2.8118e+00 9.3383e+00 2.7490e+00 8 1.3426e-05 8.1574e-06 1.1069e-02 2.0946e+00 9.3162e+00 2.5098e+00
9 1.3462e-05 8.1851e-06 1.0812e-02 2.6241e+00 9.3186e+00 2.7464e+00 9 1.3777e-05 8.4159e-06 1.0930e-02 1.9537e+00 9.2964e+00 2.5078e+00
10 1.3825e-05 8.4530e-06 1.0700e-02 2.4390e+00 9.2980e+00 2.7439e+00 10 1.4156e-05 8.6956e-06 1.0810e-02 1.8149e+00 9.2757e+00 2.5060e+00
11 1.4210e-05 8.7365e-06 1.0599e-02 2.2634e+00 9.2770e+00 2.7417e+00 11 1.4558e-05 8.9915e-06 1.0701e-02 1.6834e+00 9.2547e+00 2.5044e+00
12 1.4613e-05 9.0335e-06 1.0505e-02 2.0993e+00 9.2560e+00 2.7396e+00 12 1.4978e-05 9.3014e-06 1.0601e-02 1.5607e+00 9.2338e+00 2.5028e+00
13 1.5033e-05 9.3435e-06 1.0417e-02 1.9469e+00 9.2351e+00 2.7376e+00 13 1.5417e-05 9.6248e-06 1.0506e-02 1.4467e+00 9.2129e+00 2.5013e+00
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105 1.6265e-03 1.2313e-03 1.1201e-03 5.0918e-04 7.0895e+00 2.7142e+00 105 1.6261e-03 1.2321e-03 1.1074e-03 4.0926e-04 7.0895e+00 2.4840e+00
106 1.6509e-03 1.2501e-03 1.0188e-03 5.0116e-04 7.0843e+00 2.7142e+00 106 1.6501e-03 1.2506e-03 1.0082e-03 4.0299e-04 7.0844e+00 2.4840e+00
107 1.6732e-03 1.2673e-03 9.2670e-04 4.9410e-04 7.0796e+00 2.7142e+00 107 1.6720e-03 1.2675e-03 9.1795e-04 3.9746e-04 7.0799e+00 2.4840e+00
108 1.6935e-03 1.2829e-03 8.4311e-04 4.8789e-04 7.0754e+00 2.7142e+00 108 1.6920e-03 1.2828e-03 8.3598e-04 3.9258e-04 7.0758e+00 2.4840e+00
109 1.7119e-03 1.2970e-03 7.6746e-04 4.8241e-04 7.0717e+00 2.7142e+00 109 1.7101e-03 1.2968e-03 7.6174e-04 3.8828e-04 7.0721e+00 2.4840e+00
110 1.7286e-03 1.3098e-03 6.9914e-04 4.7758e-04 7.0683e+00 2.7142e+00 110 1.7265e-03 1.3094e-03 6.9463e-04 3.8448e-04 7.0688e+00 2.4840e+00
111 1.7436e-03 1.3213e-03 6.3758e-04 4.7332e-04 7.0653e+00 2.7142e+00 111 1.7414e-03 1.3207e-03 6.3409e-04 3.8113e-04 7.0659e+00 2.4840e+00
112 1.7572e-03 1.3316e-03 5.8220e-04 4.6957e-04 7.0627e+00 2.7142e+00 112 1.7548e-03 1.3309e-03 5.7958e-04 3.7816e-04 7.0633e+00 2.4840e+00
113 1.7694e-03 1.3409e-03 5.3246e-04 4.6625e-04 7.0603e+00 2.7142e+00 113 1.7669e-03 1.3401e-03 5.3057e-04 3.7554e-04 7.0609e+00 2.4840e+00
114 1.7805e-03 1.3492e-03 4.8786e-04 4.6332e-04 7.0582e+00 2.7142e+00 114 1.7778e-03 1.3483e-03 4.8657e-04 3.7323e-04 7.0588e+00 2.4840e+00
115 1.7903e-03 1.3567e-03 4.4791e-04 4.6073e-04 7.0563e+00 2.7142e+00 115 1.7876e-03 1.3557e-03 4.4712e-04 3.7118e-04 7.0570e+00 2.4840e+00
116 1.7992e-03 1.3633e-03 4.1217e-04 4.5845e-04 7.0546e+00 2.7142e+00 116 1.7964e-03 1.3623e-03 4.1179e-04 3.6936e-04 7.0553e+00 2.4840e+00
117 1.8072e-03 1.3693e-03 3.8023e-04 4.5642e-04 7.0531e+00 2.7142e+00 117 1.8043e-03 1.3682e-03 3.8019e-04 3.6776e-04 7.0538e+00 2.4840e+00
118 1.8143e-03 1.3745e-03 3.5172e-04 4.5464e-04 7.0518e+00 2.7142e+00 118 1.8114e-03 1.3734e-03 3.5194e-04 3.6634e-04 7.0525e+00 2.4840e+00
119 1.8207e-03 1.3792e-03 3.2628e-04 4.5306e-04 7.0506e+00 2.7142e+00 119 1.8178e-03 1.3781e-03 3.2671e-04 3.6508e-04 7.0514e+00 2.4840e+00
120 1.8264e-03 1.3834e-03 3.0360e-04 4.5166e-04 7.0495e+00 2.7142e+00 120 1.8234e-03 1.3822e-03 3.0419e-04 3.6397e-04 7.0503e+00 2.4840e+00
121 1.8315e-03 1.3871e-03 2.8340e-04 4.5042e-04 7.0486e+00 2.7142e+00 121 1.8285e-03 1.3859e-03 2.8411e-04 3.6299e-04 7.0494e+00 2.4840e+00
122 1.8360e-03 1.3904e-03 2.6542e-04 4.4933e-04 7.0478e+00 2.7142e+00 122 1.8331e-03 1.3892e-03 2.6621e-04 3.6211e-04 7.0486e+00 2.4840e+00
123 1.8401e-03 1.3933e-03 2.4942e-04 4.4836e-04 7.0471e+00 2.7142e+00 123 1.8372e-03 1.3921e-03 2.5026e-04 3.6134e-04 7.0478e+00 2.4840e+00
124 1.8438e-03 1.3958e-03 2.3518e-04 4.4751e-04 7.0464e+00 2.7142e+00 124 1.8408e-03 1.3947e-03 2.3606e-04 3.6066e-04 7.0472e+00 2.4840e+00
125 1.8470e-03 1.3981e-03 2.2253e-04 4.4675e-04 7.0458e+00 2.7142e+00 125 1.8441e-03 1.3969e-03 2.2343e-04 3.6005e-04 7.0466e+00 2.4840e+00
126 1.8500e-03 1.4001e-03 2.1128e-04 4.4608e-04 7.0453e+00 2.7142e+00 126 1.8471e-03 1.3989e-03 2.1218e-04 3.5951e-04 7.0461e+00 2.4840e+00
127 1.8526e-03 1.4018e-03 2.0129e-04 4.4549e-04 7.0449e+00 2.7142e+00 127 1.8497e-03 1.4007e-03 2.0218e-04 3.5904e-04 7.0457e+00 2.4840e+00
128 1.8549e-03 1.4034e-03 1.9242e-04 4.4497e-04 7.0445e+00 2.7142e+00 128 1.8520e-03 1.4022e-03 1.9328e-04 3.5862e-04 7.0453e+00 2.4840e+00
129 1.8570e-03 1.4047e-03 1.8454e-04 4.4450e-04 7.0441e+00 2.7142e+00 129 1.8542e-03 1.4036e-03 1.8538e-04 3.5825e-04 7.0449e+00 2.4840e+00
130 1.8589e-03 1.4059e-03 1.7754e-04 4.4410e-04 7.0438e+00 2.7142e+00 130 1.8561e-03 1.4048e-03 1.7835e-04 3.5792e-04 7.0446e+00 2.4840e+00
131 1.8606e-03 1.4069e-03 1.7133e-04 4.4373e-04 7.0435e+00 2.7142e+00 131 1.8578e-03 1.4058e-03 1.7211e-04 3.5762e-04 7.0443e+00 2.4840e+00
132 1.8621e-03 1.4078e-03 1.6582e-04 4.4341e-04 7.0433e+00 2.7142e+00 132 1.8593e-03 1.4067e-03 1.6656e-04 3.5736e-04 7.0441e+00 2.4840e+00
133 1.8635e-03 1.4086e-03 1.6093e-04 4.4313e-04 7.0430e+00 2.7142e+00 133 1.8607e-03 1.4075e-03 1.6163e-04 3.5714e-04 7.0438e+00 2.4840e+00
134 1.8647e-03 1.4093e-03 1.5660e-04 4.4288e-04 7.0429e+00 2.7142e+00 134 1.8619e-03 1.4082e-03 1.5725e-04 3.5693e-04 7.0436e+00 2.4840e+00
135 1.8658e-03 1.4099e-03 1.5275e-04 4.4266e-04 7.0427e+00 2.7142e+00 135 1.8630e-03 1.4088e-03 1.5337e-04 3.5675e-04 7.0435e+00 2.4840e+00
136 1.8668e-03 1.4104e-03 1.4934e-04 4.4246e-04 7.0425e+00 2.7142e+00 136 1.8640e-03 1.4093e-03 1.4992e-04 3.5660e-04 7.0433e+00 2.4840e+00
137 1.8677e-03 1.4108e-03 1.4631e-04 4.4229e-04 7.0424e+00 2.7142e+00 137 1.8650e-03 1.4097e-03 1.4685e-04 3.5646e-04 7.0432e+00 2.4840e+00
138 1.8685e-03 1.4112e-03 1.4363e-04 4.4214e-04 7.0423e+00 2.7142e+00 138 1.8658e-03 1.4101e-03 1.4413e-04 3.5633e-04 7.0431e+00 2.4840e+00
139 1.8692e-03 1.4115e-03 1.4125e-04 4.4201e-04 7.0422e+00 2.7142e+00 139 1.8665e-03 1.4104e-03 1.4172e-04 3.5622e-04 7.0430e+00 2.4840e+00
140 1.8699e-03 1.4117e-03 1.3914e-04 4.4189e-04 7.0421e+00 2.7142e+00 140 1.8672e-03 1.4107e-03 1.3957e-04 3.5613e-04 7.0429e+00 2.4840e+00
141 1.8705e-03 1.4119e-03 1.3727e-04 4.4178e-04 7.0420e+00 2.7142e+00 141 1.8679e-03 1.4109e-03 1.3767e-04 3.5604e-04 7.0428e+00 2.4840e+00
142 1.8711e-03 1.4121e-03 1.3561e-04 4.4169e-04 7.0419e+00 2.7142e+00 142 1.8684e-03 1.4110e-03 1.3598e-04 3.5597e-04 7.0427e+00 2.4840e+00
143 1.8716e-03 1.4122e-03 1.3414e-04 4.4161e-04 7.0419e+00 2.7142e+00 143 1.8690e-03 1.4112e-03 1.3448e-04 3.5590e-04 7.0426e+00 2.4840e+00
144 1.8721e-03 1.4123e-03 1.3284e-04 4.4154e-04 7.0418e+00 2.7142e+00 144 1.8694e-03 1.4113e-03 1.3315e-04 3.5584e-04 7.0426e+00 2.4840e+00
145 1.8725e-03 1.4124e-03 1.3168e-04 4.4148e-04 7.0418e+00 2.7142e+00 145 1.8699e-03 1.4114e-03 1.3197e-04 3.5579e-04 7.0425e+00 2.4840e+00
146 1.8729e-03 1.4125e-03 1.3066e-04 4.4142e-04 7.0417e+00 2.7142e+00 146 1.8703e-03 1.4114e-03 1.3093e-04 3.5575e-04 7.0425e+00 2.4840e+00
147 1.8733e-03 1.4125e-03 1.2975e-04 4.4138e-04 7.0417e+00 2.7142e+00 147 1.8707e-03 1.4115e-03 1.3000e-04 3.5571e-04 7.0425e+00 2.4840e+00
148 1.8736e-03 1.4125e-03 1.2895e-04 4.4133e-04 7.0416e+00 2.7142e+00 148 1.8710e-03 1.4115e-03 1.2917e-04 3.5568e-04 7.0424e+00 2.4840e+00
149 1.8740e-03 1.4125e-03 1.2824e-04 4.4130e-04 7.0416e+00 2.7142e+00 149 1.8714e-03 1.4115e-03 1.2844e-04 3.5565e-04 7.0424e+00 2.4840e+00
150 1.8743e-03 1.4125e-03 1.2760e-04 4.4127e-04 7.0416e+00 2.7142e+00 150 1.8717e-03 1.4115e-03 1.2779e-04 3.5562e-04 7.0424e+00 2.4840e+00
151 1.8745e-03 1.4125e-03 1.2704e-04 4.4124e-04 7.0416e+00 2.7142e+00 151 1.8720e-03 1.4114e-03 1.2721e-04 3.5560e-04 7.0423e+00 2.4840e+00
152 1.8748e-03 1.4124e-03 1.2655e-04 4.4121e-04 7.0416e+00 2.7142e+00 152 1.8722e-03 1.4114e-03 1.2670e-04 3.5558e-04 7.0423e+00 2.4840e+00
153 1.8751e-03 1.4124e-03 1.2611e-04 4.4119e-04 7.0415e+00 2.7142e+00 153 1.8725e-03 1.4113e-03 1.2625e-04 3.5556e-04 7.0423e+00 2.4840e+00
154 1.8753e-03 1.4123e-03 1.2572e-04 4.4118e-04 7.0415e+00 2.7142e+00 154 1.8727e-03 1.4113e-03 1.2585e-04 3.5555e-04 7.0423e+00 2.4840e+00
155 1.8755e-03 1.4123e-03 1.2537e-04 4.4116e-04 7.0415e+00 2.7142e+00 155 1.8730e-03 1.4112e-03 1.2549e-04 3.5553e-04 7.0423e+00 2.4840e+00
156 1.8757e-03 1.4122e-03 1.2507e-04 4.4115e-04 7.0415e+00 2.7142e+00 156 1.8732e-03 1.4111e-03 1.2517e-04 3.5552e-04 7.0423e+00 2.4840e+00
157 1.8759e-03 1.4121e-03 1.2480e-04 4.4114e-04 7.0415e+00 2.7142e+00 157 1.8734e-03 1.4111e-03 1.2489e-04 3.5551e-04 7.0423e+00 2.4840e+00
158 1.8761e-03 1.4120e-03 1.2456e-04 4.4113e-04 7.0415e+00 2.7142e+00 158 1.8736e-03 1.4110e-03 1.2464e-04 3.5551e-04 7.0423e+00 2.4840e+00
159 1.8763e-03 1.4119e-03 1.2434e-04 4.4112e-04 7.0415e+00 2.7142e+00 159 1.8738e-03 1.4109e-03 1.2442e-04 3.5550e-04 7.0423e+00 2.4840e+00
160 1.8765e-03 1.4118e-03 1.2415e-04 4.4111e-04 7.0415e+00 2.7142e+00 160 1.8740e-03 1.4108e-03 1.2423e-04 3.5549e-04 7.0422e+00 2.4840e+00
161 1.8767e-03 1.4117e-03 1.2399e-04 4.4111e-04 7.0415e+00 2.7142e+00 161 1.8742e-03 1.4107e-03 1.2405e-04 3.5549e-04 7.0422e+00 2.4840e+00
162 1.8768e-03 1.4116e-03 1.2384e-04 4.4110e-04 7.0415e+00 2.7142e+00 162 1.8743e-03 1.4106e-03 1.2390e-04 3.5549e-04 7.0422e+00 2.4840e+00
163 1.8770e-03 1.4115e-03 1.2371e-04 4.4110e-04 7.0415e+00 2.7142e+00 163 1.8745e-03 1.4105e-03 1.2376e-04 3.5548e-04 7.0422e+00 2.4840e+00
164 1.8772e-03 1.4114e-03 1.2359e-04 4.4110e-04 7.0415e+00 2.7142e+00 164 1.8747e-03 1.4104e-03 1.2364e-04 3.5548e-04 7.0422e+00 2.4840e+00
165 1.8773e-03 1.4113e-03 1.2349e-04 4.4110e-04 7.0415e+00 2.7142e+00 165 1.8748e-03 1.4103e-03 1.2353e-04 3.5548e-04 7.0422e+00 2.4840e+00
166 1.8775e-03 1.4112e-03 1.2340e-04 4.4110e-04 7.0415e+00 2.7142e+00 166 1.8750e-03 1.4102e-03 1.2344e-04 3.5548e-04 7.0422e+00 2.4840e+00
167 1.8776e-03 1.4111e-03 1.2331e-04 4.4110e-04 7.0415e+00 2.7142e+00 167 1.8751e-03 1.4101e-03 1.2335e-04 3.5548e-04 7.0422e+00 2.4840e+00
168 1.8778e-03 1.4110e-03 1.2324e-04 4.4110e-04 7.0415e+00 2.7142e+00 168 1.8753e-03 1.4099e-03 1.2328e-04 3.5548e-04 7.0422e+00 2.4840e+00
169 1.8779e-03 1.4109e-03 1.2318e-04 4.4110e-04 7.0415e+00 2.7142e+00 169 1.8754e-03 1.4098e-03 1.2321e-04 3.5548e-04 7.0422e+00 2.4840e+00
170 1.8781e-03 1.4108e-03 1.2312e-04 4.4110e-04 7.0415e+00 2.7142e+00 170 1.8756e-03 1.4097e-03 1.2315e-04 3.5548e-04 7.0422e+00 2.4840e+00
171 1.8782e-03 1.4107e-03 1.2307e-04 4.4110e-04 7.0415e+00 2.7142e+00 171 1.8757e-03 1.4096e-03 1.2310e-04 3.5548e-04 7.0422e+00 2.4840e+00
172 1.8783e-03 1.4106e-03 1.2303e-04 4.4110e-04 7.0415e+00 2.7142e+00 172 1.8759e-03 1.4095e-03 1.2305e-04 3.5548e-04 7.0422e+00 2.4840e+00
173 1.8785e-03 1.4105e-03 1.2299e-04 4.4111e-04 7.0415e+00 2.7142e+00 173 1.8760e-03 1.4094e-03 1.2301e-04 3.5549e-04 7.0422e+00 2.4840e+00
174 1.8786e-03 1.4104e-03 1.2295e-04 4.4111e-04 7.0415e+00 2.7142e+00 174 1.8761e-03 1.4093e-03 1.2297e-04 3.5549e-04 7.0422e+00 2.4840e+00
175 1.8787e-03 1.4102e-03 1.2292e-04 4.4111e-04 7.0415e+00 2.7142e+00 175 1.8763e-03 1.4092e-03 1.2294e-04 3.5549e-04 7.0422e+00 2.4840e+00
176 1.8788e-03 1.4101e-03 1.2290e-04 4.4111e-04 7.0415e+00 2.7142e+00 176 1.8764e-03 1.4091e-03 1.2291e-04 3.5549e-04 7.0422e+00 2.4840e+00
177 1.8790e-03 1.4100e-03 1.2287e-04 4.4112e-04 7.0415e+00 2.7142e+00 177 1.8765e-03 1.4089e-03 1.2288e-04 3.5549e-04 7.0422e+00 2.4840e+00
178 1.8791e-03 1.4099e-03 1.2285e-04 4.4112e-04 7.0415e+00 2.7142e+00 178 1.8767e-03 1.4088e-03 1.2286e-04 3.5550e-04 7.0422e+00 2.4840e+00
179 1.8792e-03 1.4098e-03 1.2283e-04 4.4112e-04 7.0415e+00 2.7142e+00 179 1.8768e-03 1.4087e-03 1.2284e-04 3.5550e-04 7.0422e+00 2.4840e+00
180 1.8793e-03 1.4097e-03 1.2281e-04 4.4113e-04 7.0415e+00 2.7142e+00 180 1.8769e-03 1.4086e-03 1.2282e-04 3.5550e-04 7.0422e+00 2.4840e+00
181 1.8795e-03 1.4096e-03 1.2280e-04 4.4113e-04 7.0415e+00 2.7142e+00 181 1.8770e-03 1.4085e-03 1.2281e-04 3.5551e-04 7.0423e+00 2.4840e+00
182 1.8796e-03 1.4095e-03 1.2279e-04 4.4113e-04 7.0415e+00 2.7142e+00 182 1.8771e-03 1.4084e-03 1.2279e-04 3.5551e-04 7.0423e+00 2.4840e+00
183 1.8797e-03 1.4094e-03 1.2277e-04 4.4114e-04 7.0415e+00 2.7142e+00 183 1.8773e-03 1.4083e-03 1.2278e-04 3.5551e-04 7.0423e+00 2.4840e+00
184 1.8798e-03 1.4093e-03 1.2276e-04 4.4114e-04 7.0415e+00 2.7142e+00 184 1.8774e-03 1.4082e-03 1.2277e-04 3.5551e-04 7.0423e+00 2.4840e+00
185 1.8799e-03 1.4092e-03 1.2275e-04 4.4114e-04 7.0415e+00 2.7142e+00 185 1.8775e-03 1.4081e-03 1.2276e-04 3.5552e-04 7.0423e+00 2.4840e+00
186 1.8800e-03 1.4091e-03 1.2275e-04 4.4115e-04 7.0415e+00 2.7142e+00 186 1.8776e-03 1.4080e-03 1.2275e-04 3.5552e-04 7.0423e+00 2.4840e+00
187 1.8801e-03 1.4090e-03 1.2274e-04 4.4115e-04 7.0415e+00 2.7142e+00 187 1.8777e-03 1.4079e-03 1.2274e-04 3.5552e-04 7.0423e+00 2.4840e+00
188 1.8803e-03 1.4089e-03 1.2273e-04 4.4115e-04 7.0415e+00 2.7142e+00 188 1.8778e-03 1.4078e-03 1.2274e-04 3.5553e-04 7.0423e+00 2.4840e+00
189 1.8804e-03 1.4088e-03 1.2273e-04 4.4116e-04 7.0415e+00 2.7142e+00 189 1.8780e-03 1.4076e-03 1.2273e-04 3.5553e-04 7.0423e+00 2.4840e+00
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191 1.8806e-03 1.4086e-03 1.2272e-04 4.4116e-04 7.0415e+00 2.7142e+00 191 1.8782e-03 1.4074e-03 1.2272e-04 3.5553e-04 7.0423e+00 2.4840e+00
192 1.8807e-03 1.4085e-03 1.2271e-04 4.4117e-04 7.0415e+00 2.7142e+00 192 1.8783e-03 1.4073e-03 1.2272e-04 3.5554e-04 7.0423e+00 2.4840e+00
193 1.8808e-03 1.4084e-03 1.2271e-04 4.4117e-04 7.0415e+00 2.7142e+00 193 1.8784e-03 1.4072e-03 1.2271e-04 3.5554e-04 7.0423e+00 2.4840e+00
194 1.8809e-03 1.4083e-03 1.2271e-04 4.4118e-04 7.0415e+00 2.7142e+00 194 1.8785e-03 1.4071e-03 1.2271e-04 3.5554e-04 7.0423e+00 2.4840e+00
195 1.8810e-03 1.4082e-03 1.2270e-04 4.4118e-04 7.0415e+00 2.7142e+00 195 1.8786e-03 1.4070e-03 1.2271e-04 3.5555e-04 7.0423e+00 2.4840e+00
196 1.8811e-03 1.4081e-03 1.2270e-04 4.4118e-04 7.0415e+00 2.7142e+00 196 1.8787e-03 1.4069e-03 1.2270e-04 3.5555e-04 7.0423e+00 2.4840e+00
197 1.8812e-03 1.4080e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00 197 1.8788e-03 1.4068e-03 1.2270e-04 3.5555e-04 7.0423e+00 2.4840e+00
198 1.8813e-03 1.4079e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00 198 1.8789e-03 1.4067e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00
199 1.8814e-03 1.4078e-03 1.2270e-04 4.4119e-04 7.0415e+00 2.7142e+00 199 1.8790e-03 1.4066e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00
200 1.8815e-03 1.4077e-03 1.2269e-04 4.4120e-04 7.0415e+00 2.7142e+00 200 1.8792e-03 1.4065e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00

6
ex15.out
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@ -212,7 +212,7 @@ WARNING: USER_PUNCH: Headings count does not 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 10.98 Seconds. End of Run after 11.4 Seconds.
------------------------------- ------------------------------

2
ex15a.out
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@ -190,6 +190,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
shifts 110 shifts 110
END END
------------------------------- -------------------------------
End of Run after 10.96 Seconds. End of Run after 11.43 Seconds.
------------------------------- -------------------------------

2
ex15b.out
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@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
shifts 110 shifts 110
END END
------------------------------- -------------------------------
End of Run after 10.99 Seconds. End of Run after 11.41 Seconds.
------------------------------- -------------------------------

120
ex16.out
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@ -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 = 4.851e-04 Ionic strength = 4.852e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.824e-04 Total carbon (mol/kg) = 7.825e-04
Total CO2 (mol/kg) = 7.824e-04 Total CO2 (mol/kg) = 7.825e-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 = 8 Iterations = 7
Total H = 1.110139e+02 Total H = 1.110139e+02
Total O = 5.550924e+01 Total O = 5.550924e+01
@ -101,23 +101,23 @@ Initial solution 1.
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- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 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) 7.824e-04 C(4) 7.825e-04
CO2 4.539e-04 4.539e-04 -3.343 -3.343 0.000 30.26 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 29.09
HCO3- 3.280e-04 3.200e-04 -3.484 -3.495 -0.011 24.58 HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.70
CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47
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 -5.55
CO3-2 2.627e-08 2.378e-08 -7.581 -7.624 -0.043 -4.41 NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13
CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09
NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 1.110e-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 2.807e-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+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.723e-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 18.07 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
@ -127,26 +127,26 @@ K 2.800e-05
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 -21.86 Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 MgHCO3+ 1.003e-07 9.781e-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 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.928e-10 5.929e-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+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.40 Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.40
NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13
NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41 NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 18.41
NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63
NaOH 2.095e-22 2.095e-22 -21.679 -21.679 0.000 (0) NaOH 2.096e-22 2.096e-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 13.98 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 1.110e-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- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41 NaSO4- 5.970e-09 5.823e-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- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27
CaHSO4+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.723e-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
@ -199,14 +199,14 @@ Initial solution 2.
Density (g/cm3) = 0.99713 Density (g/cm3) = 0.99713
Volume (L) = 1.00309 Volume (L) = 1.00309
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.313e-03 Ionic strength = 1.314e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 1.199e-03 Total carbon (mol/kg) = 1.199e-03
Total CO2 (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03
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|) = -0.73 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 7 Iterations = 6
Total H = 1.110150e+02 Total H = 1.110150e+02
Total O = 5.551125e+01 Total O = 5.551125e+01
@ -219,51 +219,51 @@ Initial solution 2.
OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 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- 8.903e-04 8.554e-04 -3.050 -3.068 -0.017 24.60 HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.72
CO2 3.047e-04 3.048e-04 -3.516 -3.516 0.000 30.26 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 29.09
CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48
NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41 CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.49
CO3-2 2.970e-07 2.531e-07 -6.527 -6.597 -0.069 -4.35 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13
CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09
NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.484e-06 2.388e-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 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0) CaHSO4+ 8.583e-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 18.08 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 9.01 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 -8.261 -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 -21.81 Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81
MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.233e-07 5.985e-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 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 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+ 2.585e-04 2.482e-04 -3.588 -3.605 -0.018 -1.38 Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.38
NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41 NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13
NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44 NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 18.44
NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61
NaOH 1.585e-21 1.585e-21 -20.800 -20.800 0.000 (0) NaOH 1.587e-21 1.588e-21 -20.799 -20.799 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 2.035e-05 -4.622 -4.692 -0.070 14.03 SO4-2 2.389e-05 2.034e-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- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44 NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -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 -8.261 -0.017 (0)
HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28
CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0) CaHSO4+ 8.583e-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
@ -278,12 +278,12 @@ Si 4.100e-04
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
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.06 -3.52 -1.46 CO2 CO2(g) -2.05 -3.52 -1.46 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
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 -9.72 -8.15 1.57 NaCl Halite -9.71 -8.14 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
@ -306,7 +306,7 @@ Solution 1:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-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) 7.824e-04 + 0.000e+00 = 7.824e-04 C(4) 7.825e-04 + 0.000e+00 = 7.825e-04
Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Ca 7.800e-05 + -2.550e-06 = 7.545e-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
@ -346,7 +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) 3.006e-04 2.362e-04 3.655e-04 CO2 CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2
Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 Calcite 1.161e-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
@ -368,7 +368,7 @@ Solution 1:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-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) 7.824e-04 + 0.000e+00 = 7.824e-04 C(4) 7.825e-04 + 0.000e+00 = 7.825e-04
Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Ca 7.800e-05 + -2.550e-06 = 7.545e-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
@ -407,7 +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) 3.140e-04 2.490e-04 3.794e-04 CO2 CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 Calcite 1.028e-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

232
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@ -141,17 +141,17 @@ Initial solution 1. Recharge number 3
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 23.01 HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.15
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 33.67
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 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 8.96 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 -6.79 CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.33
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 1.719e-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- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67 NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 2.13
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.49
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 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 8.96 CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96
@ -184,11 +184,11 @@ Mg 1.010e-03
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+ 1.982e-05 1.825e-05 -4.703 -4.739 -0.036 -2.33 Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.33
NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41 NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 2.13
NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16 NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 18.16
NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67 NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.49
NaOH 1.885e-22 1.888e-22 -21.725 -21.724 0.001 (0) NaOH 1.897e-22 1.900e-22 -21.722 -21.721 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
@ -196,7 +196,7 @@ S(6) 1.600e-04
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- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16 NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -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- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 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)
@ -207,7 +207,7 @@ 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 -2.97 -7.09 -4.12 CaSO4 Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3 Aragonite -0.20 -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
@ -215,7 +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 -11.01 -9.47 1.54 NaCl Halite -11.03 -9.47 1.56 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
@ -242,20 +242,20 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10081 Specific Conductance (uS/cm, 63 oC) = 10103
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 = 7.389e-02 Ionic strength = 7.403e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.299e-03 Total alkalinity (eq/kg) = 5.262e-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) = 3.202e-03 Electrical balance (eq) = 3.239e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15
Iterations = 8 Iterations = 8
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560453e+01 Total O = 5.560449e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
@ -268,100 +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- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H+ 2.966e-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- 4.604e-03 3.656e-03 -2.337 -2.437 -0.100 26.24 HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.27
CO2 1.740e-03 1.770e-03 -2.759 -2.752 0.007 23.72 CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 23.33
CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13
CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
CO3-2 2.728e-06 1.085e-06 -5.564 -5.965 -0.401 -2.63 NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80
MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 CO3-2 2.794e-06 1.111e-06 -5.554 -5.954 -0.401 -6.56
NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0)
FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.604e-03 3.039e-03 -2.119 -2.517 -0.398 -17.56 Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56
CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66
CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51
CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0)
CaOH+ 2.614e-09 2.051e-09 -8.583 -8.688 -0.105 (0) CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0) FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0)
Fe+2 6.004e-08 2.467e-08 -7.222 -7.608 -0.386 -19.91 Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.91
FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0)
FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0)
Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0)
FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0) FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0)
FeOH+ 4.987e-10 3.937e-10 -9.302 -9.405 -0.103 (0) FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.514e-13 2.557e-13 -12.600 -12.592 0.007 (0) Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0)
FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0) FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.814e-17 5.380e-17 -16.167 -16.269 -0.103 (0) Fe(OH)3- 6.811e-17 5.377e-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 6.014e-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 10.02 K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02
KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0) KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0)
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
Mg+2 2.094e-03 8.664e-04 -2.679 -3.062 -0.383 -22.47 Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47
MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11
MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09
MgOH+ 3.332e-07 2.685e-07 -6.477 -6.571 -0.094 (0) MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 3.074e-02 2.426e-02 -1.512 -1.615 -0.103 0.16 Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.16
NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89
NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13
NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80
NaOH 1.099e-18 1.118e-18 -17.959 -17.952 0.007 (0) NaOH 1.104e-18 1.123e-18 -17.957 -17.950 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 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0)
Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0)
S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.296e-02 5.003e-03 -1.887 -2.301 -0.413 16.30 SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 16.30
CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42
MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77
NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89
KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0) KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0)
HSO4- 3.883e-07 3.047e-07 -6.411 -6.516 -0.105 41.70 HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70
FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0)
CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0)
FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0) FeHSO4+ 1.150e-13 9.027e-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 -0.07 -4.82 -4.75 CaSO4 Anhydrite -0.07 -4.82 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3 Aragonite 0.20 -8.47 -8.67 CaCO3
Calcite 0.31 -8.48 -8.79 CaCO3 Calcite 0.32 -8.47 -8.79 CaCO3
CH2O -14.60 -14.60 0.00 CH2O CH2O -14.59 -14.59 0.00 CH2O
CO2(g) -0.97 -2.75 -1.79 CO2 CO2(g) -0.95 -2.74 -1.79 CO2
Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2
FeS(ppt) -1.02 -4.94 -3.92 FeS FeS(ppt) -1.03 -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 -5.07 -3.47 1.59 NaCl Halite -5.07 -3.47 1.60 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 -2.48 -13.57 -11.10 FeCO3 Siderite -2.47 -13.56 -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
@ -400,7 +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 5.299e-03 + 0.000e+00 = 5.299e-03 Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-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
@ -410,7 +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 + -1.216e-03 = 3.067e-02 Na 3.189e-02 + -1.253e-03 = 3.064e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -423,8 +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 + -0.704733 = 12.7953 34S Anhydrite 13.5 + -0.735135 = 12.7649
13C CH2O -25 + 3.85425 = -21.1457 13C CH2O -25 + 4.0781 = -20.9219
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
@ -432,24 +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 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2
Calcite -2.404e-02 -2.597e-02 -2.111e-02 CaCO3 Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3
Anhydrite 2.292e-02 2.036e-02 2.377e-02 CaSO4 Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4
CH2O 4.208e-03 2.467e-03 5.795e-03 CH2O CH2O 4.248e-03 2.509e-03 5.832e-03 CH2O
Goethite 9.829e-04 5.106e-04 1.414e-03 FeOOH Goethite 9.935e-04 5.217e-04 1.424e-03 FeOOH
Pyrite -9.835e-04 -1.413e-03 -5.123e-04 FeS2 Pyrite -9.941e-04 -1.424e-03 -5.235e-04 FeS2
MgX2 -7.672e-03 -8.598e-03 -6.972e-03 MgX2 MgX2 -7.654e-03 -8.578e-03 -6.972e-03 MgX2
NaX 1.534e-02 1.394e-02 1.720e-02 NaX NaX 1.531e-02 1.394e-02 1.716e-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) 9.829e-04 Fe(3) 9.935e-04
H(0) -1.182e-09 H(0) -1.182e-09
S(-2) -2.227e-03 S(-2) -2.248e-03
Sum of residuals (epsilons in documentation): 2.303e+00 Sum of residuals (epsilons in documentation): 2.327e+00
Sum of delta/uncertainty limit: 4.414e+00 Sum of delta/uncertainty limit: 4.497e+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.
@ -484,17 +484,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.299e-03 + 0.000e+00 = 5.299e-03 Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.353e-04 = 6.535e-03 C(4) 6.870e-03 + -3.435e-04 = 6.527e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + -1.219e-04 = 1.116e-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 + -1.216e-03 = 3.067e-02 Na 3.189e-02 + -1.009e-03 = 3.088e-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
@ -507,7 +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 + -0.147137 = 13.3529 34S Anhydrite 13.5 + -0.164666 = 13.3353
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -516,24 +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 5.448e-03 4.995e-03 5.843e-03 CaMg(CO3)2 Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2
Calcite -1.215e-02 -1.336e-02 -1.065e-02 CaCO3 Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3
Anhydrite 2.254e-02 2.036e-02 2.298e-02 CaSO4 Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4
CH2O 3.489e-03 2.467e-03 4.303e-03 CH2O CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O
Goethite 7.913e-04 5.106e-04 1.016e-03 FeOOH Goethite 7.972e-04 5.217e-04 1.015e-03 FeOOH
Pyrite -7.919e-04 -1.016e-03 -5.123e-04 FeS2 Pyrite -7.978e-04 -1.015e-03 -5.235e-04 FeS2
Ca.75Mg.25X2 -7.672e-03 -8.598e-03 -6.972e-03 Ca.75Mg.25X2 Ca.75Mg.25X2 -7.775e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2
NaX 1.534e-02 1.394e-02 1.720e-02 NaX NaX 1.555e-02 1.394e-02 1.716e-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) 7.913e-04 Fe(3) 7.972e-04
H(0) -1.182e-09 H(0) -1.182e-09
S(-2) -1.844e-03 S(-2) -1.856e-03
Sum of residuals (epsilons in documentation): 3.290e+00 Sum of residuals (epsilons in documentation): 3.401e+00
Sum of delta/uncertainty limit: 7.340e+00 Sum of delta/uncertainty limit: 7.460e+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.
@ -555,6 +555,6 @@ Reading input data for simulation 2.
------------------------------------ ------------------------------------
------------------------------ ------------------------------
End of Run after 0.08 Seconds. End of Run after 0.07 Seconds.
------------------------------ ------------------------------

92
ex21.out
View File

@ -433,14 +433,14 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600 pH = 7.600
pe = 13.120 Equilibrium with O2(g) pe = 13.120 Equilibrium with O2(g)
Specific Conductance (uS/cm, 23 oC) = 29877 Specific Conductance (uS/cm, 23 oC) = 29881
Density (g/cm3) = 1.01169 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 = 3.657e-01 Ionic strength = 3.658e-01
Mass of water (kg) = 2.000e-01 Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.793e-04 Total carbon (mol/kg) = 4.787e-04
Total CO2 (mol/kg) = 4.793e-04 Total CO2 (mol/kg) = 4.787e-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
@ -456,25 +456,25 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.238e-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) 4.793e-04 C(4) 4.787e-04
HCO3- 3.229e-04 2.295e-04 -3.491 -3.639 -0.148 26.37 HCO3- 3.775e-04 2.682e-04 -3.423 -3.571 -0.148 25.98
NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84
CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 2.13
MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70
CO2 1.235e-05 1.343e-05 -4.908 -4.872 0.037 30.80 CO2 1.444e-05 1.570e-05 -4.841 -4.804 0.037 29.58
CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61
MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.37
CO3-2 1.612e-06 4.110e-07 -5.793 -6.386 -0.593 -1.89 MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09
SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) CO3-2 1.885e-06 4.805e-07 -5.725 -6.318 -0.594 -3.32
NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0)
SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.378e-02 6.598e-03 -1.624 -2.181 -0.557 -17.02 Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -17.02
CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42
CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84
CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61
CaOH+ 5.899e-08 4.315e-08 -7.229 -7.365 -0.136 (0) CaOH+ 5.898e-08 4.314e-08 -7.229 -7.365 -0.136 (0)
CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0) CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 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
@ -485,51 +485,51 @@ K 1.610e-03
K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40 K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40
KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -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 1.511e-02 4.618e-03 -1.821 -2.336 -0.515 -20.64 Mg+2 1.511e-02 4.617e-03 -1.821 -2.336 -0.515 -20.64
MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76
MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70
MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09
MgOH+ 7.505e-07 5.510e-07 -6.125 -6.259 -0.134 (0) MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.377e-01 1.722e-01 -0.624 -0.764 -0.140 -0.90 Na+ 2.377e-01 1.723e-01 -0.624 -0.764 -0.140 -0.90
NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10 NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 21.10
NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 2.13
NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.37
NaOH 5.413e-18 5.889e-18 -17.267 -17.230 0.037 (0) NaOH 5.415e-18 5.890e-18 -17.266 -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 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 15.89 SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 15.89
NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10 NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 21.10
CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42
MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76
SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16 SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16
KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0) KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0)
HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64 HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64
CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0) CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.623e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73
SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16 SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16
SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0)
SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14
SrOH+ 3.694e-10 2.590e-10 -9.432 -9.587 -0.154 (0) SrOH+ 3.693e-10 2.589e-10 -9.433 -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 -0.65 -4.91 -4.26 CaSO4 Anhydrite -0.65 -4.91 -4.26 CaSO4
Aragonite -0.24 -8.57 -8.32 CaCO3 Aragonite -0.18 -8.50 -8.32 CaCO3
Calcite -0.10 -8.57 -8.47 CaCO3 Calcite -0.03 -8.50 -8.47 CaCO3
Celestite 0.03 -6.62 -6.65 SrSO4 Celestite 0.03 -6.62 -6.65 SrSO4
CO2(g) -3.43 -4.87 -1.44 CO2 CO2(g) -3.37 -4.80 -1.44 CO2
Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 Dolomite -0.11 -17.15 -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 -3.03 -1.46 1.57 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 -1.01 -10.28 -9.27 SrCO3 Strontianite -0.94 -10.21 -9.27 SrCO3
Sylvite -4.55 -3.67 0.88 KCl Sylvite -4.55 -3.67 0.88 KCl
@ -957,6 +957,6 @@ WARNING: No dispersivities were read; disp = 0 assumed.
END END
END END
------------------------------- -------------------------------
End of Run after 23.34 Seconds. End of Run after 23.45 Seconds.
------------------------------- -------------------------------

8632
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576
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@ -102,15 +102,15 @@ 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
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 -1.991e-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 -1.655e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.650e-03 3.650e-03 C 3.646e-03 3.646e-03
Ca 1.657e-03 1.657e-03 Ca 1.655e-03 1.655e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
@ -120,42 +120,42 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
Density (g/cm3) = 0.99726 Density (g/cm3) = 0.99726
Volume (L) = 1.00318 Volume (L) = 1.00318
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 4.858e-03 Ionic strength = 4.853e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.313e-03 Total alkalinity (eq/kg) = 3.310e-03
Total CO2 (mol/kg) = 3.650e-03 Total CO2 (mol/kg) = 3.646e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09 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 = 17 Iterations = 17
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551517e+01 Total O = 5.551516e+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- 2.137e-07 1.981e-07 -6.670 -6.703 -0.033 -4.07 OH- 2.141e-07 1.985e-07 -6.669 -6.702 -0.033 -4.07
H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00 H+ 5.457e-08 5.100e-08 -7.263 -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) 1.423e-25 C(-4) 1.416e-25
CH4 1.423e-25 1.425e-25 -24.847 -24.846 0.000 32.22 CH4 1.416e-25 1.417e-25 -24.849 -24.849 0.000 32.22
C(4) 3.650e-03 C(4) 3.646e-03
HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.64 HCO3- 3.242e-03 3.014e-03 -2.489 -2.521 -0.032 24.76
CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26 CO2 3.452e-04 3.456e-04 -3.462 -3.461 0.000 29.09
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 CaHCO3+ 4.938e-05 4.596e-05 -4.306 -4.338 -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 -4.22 CO3-2 3.709e-06 2.772e-06 -5.431 -5.557 -0.126 -5.36
Ca 1.657e-03 Ca 1.655e-03
Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.02 Ca+2 1.600e-03 1.195e-03 -2.796 -2.923 -0.127 -18.02
CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 CaHCO3+ 4.938e-05 4.596e-05 -4.306 -4.338 -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+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0) CaOH+ 4.191e-09 3.889e-09 -8.378 -8.410 -0.032 (0)
H(0) 5.087e-15 H(0) 5.083e-15
H2 2.543e-15 2.546e-15 -14.595 -14.594 0.000 28.61 H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.192 -63.192 0.000 30.40 O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -163,7 +163,7 @@ O(0) 0.000e+00
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) -22.00 -24.85 -2.84 CH4 CH4(g) -22.01 -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) -11.49 -14.59 -3.10 H2 H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
@ -223,20 +223,20 @@ Initial solution 2. Seawater
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 53257 Specific Conductance (uS/cm, 25 oC) = 53275
Density (g/cm3) = 1.02327 Density (g/cm3) = 1.02327
Volume (L) = 1.01472 Volume (L) = 1.01471
Activity of water = 0.981 Activity of water = 0.981
Ionic strength = 6.745e-01 Ionic strength = 6.747e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.257e-03 Total carbon (mol/kg) = 2.182e-03
Total CO2 (mol/kg) = 2.257e-03 Total CO2 (mol/kg) = 2.182e-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 = 1.110148e+02 Total H = 1.110147e+02
Total O = 5.563032e+01 Total O = 5.563009e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -244,70 +244,70 @@ Initial solution 2. Seawater
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.984e-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) 2.257e-03 C(4) 2.182e-03
HCO3- 1.238e-03 8.360e-04 -2.907 -3.078 -0.170 27.87 HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 27.06
NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 2.13
MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 3.18
CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.33 CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -2.23
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CO2 9.888e-06 1.155e-05 -5.005 -4.937 0.067 30.26 CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 29.09
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.69 Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 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 9.66 K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.58
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.63
NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 2.13
NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 3.18
NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
O(0) 6.615e-20 O(0) 6.615e-20
O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99 SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.63
CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 (0)
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -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 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.096e-10 2.279e-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 -0.92 -5.20 -4.28 CaSO4 Anhydrite -0.93 -5.20 -4.28 CaSO4
Aragonite 0.53 -7.80 -8.34 CaCO3 Aragonite 0.61 -7.73 -8.34 CaCO3
Calcite 0.68 -7.80 -8.48 CaCO3 Calcite 0.75 -7.73 -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) -3.48 -4.94 -1.46 CO2 CO2(g) -3.40 -4.86 -1.46 CO2
Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 Dolomite 2.39 -14.70 -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
@ -358,8 +358,8 @@ Mixture 1.
Elements Molality Moles Elements Molality Moles
C 3.232e-03 3.232e-03 C 3.207e-03 3.206e-03
Ca 4.358e-03 4.358e-03 Ca 4.357e-03 4.357e-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
@ -369,113 +369,113 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.263 Charge balance pH = 7.343 Charge balance
pe = -1.689 Adjusted to redox equilibrium pe = -1.828 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18711 Specific Conductance (uS/cm, 25 oC) = 18734
Density (g/cm3) = 1.00526 Density (g/cm3) = 1.00526
Volume (L) = 1.00651 Volume (L) = 1.00651
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.085e-01 Ionic strength = 2.088e-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) = 3.039e-03
Total CO2 (mol/kg) = 3.232e-03 Total CO2 (mol/kg) = 3.207e-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 = 15 Iterations = 12
Total H = 1.110132e+02 Total H = 1.110131e+02
Total O = 5.554972e+01 Total O = 5.554964e+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- 2.622e-07 1.845e-07 -6.581 -6.734 -0.153 -3.48 OH- 3.151e-07 2.216e-07 -6.502 -6.654 -0.153 -3.48
H+ 6.852e-08 5.454e-08 -7.164 -7.263 -0.099 0.00 H+ 5.704e-08 4.540e-08 -7.244 -7.343 -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) 1.307e-24 C(-4) 3.683e-24
CH4 1.307e-24 1.372e-24 -23.884 -23.863 0.021 32.22 CH4 3.683e-24 3.864e-24 -23.434 -23.413 0.021 32.22
C(4) 3.232e-03 C(4) 3.207e-03
HCO3- 2.374e-03 1.765e-03 -2.625 -2.753 -0.129 25.77 HCO3- 2.669e-03 1.984e-03 -2.574 -2.702 -0.129 25.61
NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 CO2 1.942e-04 2.038e-04 -3.712 -3.691 0.021 29.09
CO2 2.075e-04 2.177e-04 -3.683 -3.662 0.021 30.26 MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72
MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13
CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88
MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09
CO3-2 4.964e-06 1.518e-06 -5.304 -5.819 -0.515 -2.44 CO3-2 6.708e-06 2.050e-06 -5.173 -5.688 -0.515 -3.81
CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73
NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60
Ca 4.358e-03 Ca 4.357e-03
Ca+2 3.978e-03 1.264e-03 -2.400 -2.898 -0.498 -17.20 Ca+2 3.972e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20
CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50
CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88
CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60
CaOH+ 5.133e-09 3.823e-09 -8.290 -8.418 -0.128 (0) CaOH+ 6.156e-09 4.584e-09 -8.211 -8.339 -0.128 (0)
CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) CaHSO4+ 1.424e-10 1.060e-10 -9.847 -9.975 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 9.576e-15 H(0) 1.261e-14
H2 4.788e-15 5.023e-15 -14.320 -14.299 0.021 28.61 H2 6.306e-15 6.616e-15 -14.200 -14.179 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 9.35 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 (0)
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.461e-02 4.966e-03 -1.835 -2.304 -0.469 -20.91 Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72
MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09
MgOH+ 4.311e-07 3.286e-07 -6.365 -6.483 -0.118 (0) MgOH+ 5.172e-07 3.942e-07 -6.286 -6.404 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22
NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13
NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73
NaOH 1.889e-18 1.982e-18 -17.724 -17.703 0.021 (0) NaOH 2.274e-18 2.386e-18 -17.643 -17.622 0.021 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.808 -63.787 0.021 30.40 O2 0.000e+00 0.000e+00 -64.047 -64.026 0.021 30.40
S(-2) 1.879e-21 S(-2) 4.516e-21
HS- 1.424e-21 1.002e-21 -20.847 -20.999 -0.153 21.00 HS- 3.567e-21 2.509e-21 -20.448 -20.600 -0.153 21.00
H2S 4.553e-22 4.777e-22 -21.342 -21.321 0.021 37.16 H2S 9.492e-22 9.960e-22 -21.023 -21.002 0.021 37.16
S-2 7.556e-27 2.218e-27 -26.122 -26.654 -0.532 (0) S-2 2.275e-26 6.675e-27 -25.643 -26.176 -0.533 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.501e-03 1.584e-03 -2.260 -2.800 -0.541 15.62 SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 15.62
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22
CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50
KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0) KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 (0)
HSO4- 1.128e-08 8.399e-09 -7.948 -8.076 -0.128 40.66 HSO4- 9.386e-09 6.990e-09 -8.028 -8.156 -0.128 40.66
CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) CaHSO4+ 1.424e-10 1.060e-10 -9.847 -9.975 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.206e-05 2.314e-05 -4.656 -4.636 0.021 52.08 H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 8.749e-08 6.257e-08 -7.058 -7.204 -0.146 28.37 H3SiO4- 1.050e-07 7.511e-08 -6.979 -7.124 -0.146 28.38
H2SiO4-2 2.553e-13 7.804e-14 -12.593 -13.108 -0.515 (0) H2SiO4-2 3.683e-13 1.125e-13 -12.434 -12.949 -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 -1.42 -5.70 -4.28 CaSO4 Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.38 -8.72 -8.34 CaCO3 Aragonite -0.25 -8.59 -8.34 CaCO3
Calcite -0.24 -8.72 -8.48 CaCO3 Calcite -0.11 -8.59 -8.48 CaCO3
CH4(g) -21.02 -23.86 -2.84 CH4 CH4(g) -20.57 -23.41 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 Chrysotile -4.33 27.87 32.20 Mg3Si2O5(OH)4
CO2(g) -2.20 -3.66 -1.46 CO2 CO2(g) -2.23 -3.69 -1.46 CO2
Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 Dolomite 0.51 -16.58 -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) -11.20 -14.30 -3.10 H2 H2(g) -11.08 -14.18 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -20.27 -28.26 -7.99 H2S H2S(g) -19.95 -27.94 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -60.89 -63.79 -2.89 O2 O2(g) -61.13 -64.03 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.90 10.86 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.80 10.86 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.05 -10.17 4.88 S Sulfur -14.85 -9.97 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2 Talc -2.79 18.61 21.40 Mg3Si4O10(OH)2
------------------ ------------------
@ -512,131 +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 -1.561e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.560e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.853e-03 Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.881e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.139e-03 3.139e-03 C 3.046e-03 3.046e-03
Ca 1.212e-02 1.212e-02 Ca 1.208e-02 1.208e-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 8.667e-03 8.667e-03 Mg 8.639e-03 8.639e-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 = 7.083 Charge balance pH = 7.053 Charge balance
pe = 10.853 Adjusted to redox equilibrium pe = -1.710 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18770 Specific Conductance (uS/cm, 25 oC) = 18785
Density (g/cm3) = 1.00534 Density (g/cm3) = 1.00533
Volume (L) = 1.00654 Volume (L) = 1.00653
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.090e-01 Ionic strength = 2.091e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.855e-03 Total alkalinity (eq/kg) = 2.718e-03
Total CO2 (mol/kg) = 3.139e-03 Total CO2 (mol/kg) = 3.046e-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 = 14 Iterations = 5
Total H = 1.110132e+02 Total H = 1.110131e+02
Total O = 5.554944e+01 Total O = 5.554916e+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- 1.733e-07 1.219e-07 -6.761 -6.914 -0.153 -3.48 OH- 1.616e-07 1.137e-07 -6.791 -6.944 -0.153 -3.48
H+ 1.037e-07 8.253e-08 -6.984 -7.083 -0.099 0.00 H+ 1.112e-07 8.850e-08 -6.954 -7.053 -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) 1.540e-22
CH4 0.000e+00 0.000e+00 -122.621 -122.600 0.021 32.22 CH4 1.540e-22 1.616e-22 -21.812 -21.792 0.021 32.22
C(4) 3.139e-03 C(4) 3.046e-03
HCO3- 2.235e-03 1.662e-03 -2.651 -2.779 -0.129 25.77 HCO3- 2.407e-03 1.789e-03 -2.619 -2.747 -0.129 25.61
NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 CO2 3.413e-04 3.582e-04 -3.467 -3.446 0.021 29.09
CO2 2.956e-04 3.102e-04 -3.529 -3.508 0.021 30.26 CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88
CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88 NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13
MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 MgHCO3+ 7.578e-05 5.418e-05 -4.120 -4.266 -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 3.091e-06 9.443e-07 -5.510 -6.025 -0.515 -2.44 CO3-2 3.104e-06 9.482e-07 -5.508 -6.023 -0.515 -3.81
NaCO3- 2.552e-06 1.900e-06 -5.593 -5.721 -0.128 0.73
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
NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 Ca 1.208e-02
Ca 1.212e-02 Ca+2 1.100e-02 3.494e-03 -1.958 -2.457 -0.498 -17.19
Ca+2 1.105e-02 3.508e-03 -1.957 -2.455 -0.498 -17.20 CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50
CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88
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+ 9.416e-09 7.012e-09 -8.026 -8.154 -0.128 (0) CaOH+ 8.745e-09 6.512e-09 -8.058 -8.186 -0.128 (0)
CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) CaHSO4+ 7.899e-10 5.882e-10 -9.102 -9.230 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.813e-39 H(0) 2.785e-14
H2 9.063e-40 9.510e-40 -39.043 -39.022 0.021 28.61 H2 1.393e-14 1.461e-14 -13.856 -13.835 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 9.35 K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0) KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 (0)
Mg 8.667e-03 Mg 8.639e-03
Mg+2 7.650e-03 2.598e-03 -2.116 -2.585 -0.469 -20.91 Mg+2 7.620e-03 2.588e-03 -2.118 -2.587 -0.469 -20.91
MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84
MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 MgHCO3+ 7.578e-05 5.418e-05 -4.120 -4.266 -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+ 1.491e-07 1.136e-07 -6.827 -6.944 -0.118 (0) MgOH+ 1.385e-07 1.055e-07 -6.859 -6.977 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22
NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13
NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 NaCO3- 2.552e-06 1.900e-06 -5.593 -5.721 -0.128 0.73
NaOH 1.248e-18 1.309e-18 -17.904 -17.883 0.021 (0) NaOH 1.166e-18 1.224e-18 -17.933 -17.912 0.021 (0)
O(0) 8.682e-15 O(0) 0.000e+00
O2 4.341e-15 4.555e-15 -14.362 -14.342 0.021 30.40 O2 0.000e+00 0.000e+00 -64.736 -64.715 0.021 30.40
S(-2) 0.000e+00 S(-2) 2.582e-19
HS- 0.000e+00 0.000e+00 -119.546 -119.699 -0.153 21.00 HS- 1.700e-19 1.196e-19 -18.769 -18.922 -0.153 21.00
H2S 0.000e+00 0.000e+00 -119.862 -119.841 0.021 37.16 H2S 8.819e-20 9.254e-20 -19.055 -19.034 0.021 37.16
S-2 0.000e+00 0.000e+00 -125.001 -125.534 -0.533 (0) S-2 5.565e-25 1.632e-25 -24.255 -24.787 -0.533 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.654e-03 1.627e-03 -2.248 -2.789 -0.541 15.62 SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 15.62
NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22
CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50
MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84
KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0) KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 (0)
HSO4- 1.753e-08 1.305e-08 -7.756 -7.884 -0.128 40.66 HSO4- 1.881e-08 1.400e-08 -7.726 -7.854 -0.128 40.66
CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) CaHSO4+ 7.899e-10 5.882e-10 -9.102 -9.230 -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- 5.791e-08 4.141e-08 -7.237 -7.383 -0.146 28.38 H3SiO4- 5.402e-08 3.862e-08 -7.267 -7.413 -0.146 28.38
H2SiO4-2 1.117e-13 3.413e-14 -12.952 -13.467 -0.515 (0) H2SiO4-2 9.719e-14 2.969e-14 -13.012 -13.527 -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 -0.97 -5.24 -4.28 CaSO4 Anhydrite -0.97 -5.25 -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) -119.76 -122.60 -2.84 CH4 CH4(g) -18.95 -21.79 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 Chrysotile -6.92 25.28 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.51 -1.46 CO2 CO2(g) -1.98 -3.45 -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) -35.92 -39.02 -3.10 H2 H2(g) -10.73 -13.84 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.79 -126.78 -7.99 H2S H2S(g) -17.98 -25.98 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.45 -14.34 -2.89 O2 O2(g) -61.82 -64.71 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.63 9.13 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.53 9.13 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.85 -83.97 4.88 S Sulfur -13.23 -8.35 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2 Talc -5.37 16.03 21.40 Mg3Si4O10(OH)2
------------------ ------------------
@ -672,14 +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 -8.465e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.138e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.317e-03 3.317e-03 C 3.248e-03 3.248e-03
Ca 4.443e-03 4.442e-03 Ca 4.398e-03 4.398e-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
@ -689,113 +689,113 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -8.465e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.472 Charge balance pH = 7.437 Charge balance
pe = 10.464 Adjusted to redox equilibrium pe = -2.095 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18719 Specific Conductance (uS/cm, 25 oC) = 18738
Density (g/cm3) = 1.00526 Density (g/cm3) = 1.00526
Volume (L) = 1.00652 Volume (L) = 1.00651
Activity of water = 0.994 Activity of water = 0.994
Ionic strength = 2.087e-01 Ionic strength = 2.089e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.210e-03 Total alkalinity (eq/kg) = 3.122e-03
Total CO2 (mol/kg) = 3.317e-03 Total CO2 (mol/kg) = 3.248e-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 = 3
Total H = 1.110132e+02 Total H = 1.110131e+02
Total O = 5.554997e+01 Total O = 5.554977e+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- 4.242e-07 2.984e-07 -6.372 -6.525 -0.153 -3.48 OH- 3.911e-07 2.751e-07 -6.408 -6.560 -0.153 -3.48
H+ 4.237e-08 3.372e-08 -7.373 -7.472 -0.099 0.00 H+ 4.595e-08 3.657e-08 -7.338 -7.437 -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) 7.346e-23
CH4 0.000e+00 0.000e+00 -122.967 -122.946 0.021 32.22 CH4 7.346e-23 7.708e-23 -22.134 -22.113 0.021 32.22
C(4) 3.317e-03 C(4) 3.248e-03
HCO3- 2.489e-03 1.851e-03 -2.604 -2.733 -0.129 25.77 HCO3- 2.730e-03 2.030e-03 -2.564 -2.693 -0.129 25.61
NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 MgHCO3+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72
MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 CO2 1.600e-04 1.679e-04 -3.796 -3.775 0.021 29.09
CO2 1.345e-04 1.411e-04 -3.871 -3.850 0.021 30.26 NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13
CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88 CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09
CO3-2 8.421e-06 2.574e-06 -5.075 -5.589 -0.515 -2.44 CO3-2 8.518e-06 2.603e-06 -5.070 -5.585 -0.515 -3.81
NaCO3- 7.005e-06 5.217e-06 -5.155 -5.283 -0.128 0.73
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
NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 Ca 4.398e-03
Ca 4.443e-03 Ca+2 4.008e-03 1.273e-03 -2.397 -2.895 -0.498 -17.20
Ca+2 4.052e-03 1.287e-03 -2.392 -2.890 -0.498 -17.20 CaSO4 3.415e-04 3.583e-04 -3.467 -3.446 0.021 7.50
CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
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+ 8.456e-09 6.297e-09 -8.073 -8.201 -0.128 (0) CaOH+ 7.710e-09 5.742e-09 -8.113 -8.241 -0.128 (0)
CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) CaHSO4+ 1.157e-10 8.614e-11 -9.937 -10.065 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.809e-39 H(0) 2.797e-14
H2 9.046e-40 9.491e-40 -39.044 -39.023 0.021 28.61 H2 1.399e-14 1.468e-14 -13.854 -13.833 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 9.35 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -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 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.91 Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91
MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 MgHCO3+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72
MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09
MgOH+ 6.968e-07 5.311e-07 -6.157 -6.275 -0.118 (0) MgOH+ 6.418e-07 4.891e-07 -6.193 -6.311 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22
NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13
NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 NaCO3- 7.005e-06 5.217e-06 -5.155 -5.283 -0.128 0.73
NaOH 3.054e-18 3.204e-18 -17.515 -17.494 0.021 (0) NaOH 2.822e-18 2.962e-18 -17.549 -17.528 0.021 (0)
O(0) 8.718e-15 O(0) 0.000e+00
O2 4.359e-15 4.573e-15 -14.361 -14.340 0.021 30.40 O2 0.000e+00 0.000e+00 -64.739 -64.718 0.021 30.40
S(-2) 0.000e+00 S(-2) 8.445e-20
HS- 0.000e+00 0.000e+00 -119.950 -120.103 -0.153 21.00 HS- 6.954e-20 4.891e-20 -19.158 -19.311 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.654 -120.634 0.021 37.16 H2S 1.491e-20 1.564e-20 -19.827 -19.806 0.021 37.16
S-2 0.000e+00 0.000e+00 -125.017 -125.549 -0.532 (0) S-2 5.507e-25 1.615e-25 -24.259 -24.792 -0.533 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.498e-03 1.583e-03 -2.260 -2.801 -0.541 15.62 SO4-2 5.501e-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 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22
CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 CaSO4 3.415e-04 3.583e-04 -3.467 -3.446 0.021 7.50
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0) KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
HSO4- 6.968e-09 5.189e-09 -8.157 -8.285 -0.128 40.66 HSO4- 7.559e-09 5.629e-09 -8.122 -8.250 -0.128 40.66
CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) CaHSO4+ 1.157e-10 8.614e-11 -9.937 -10.065 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.201e-05 2.309e-05 -4.657 -4.637 0.021 52.08 H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.412e-07 1.010e-07 -6.850 -6.996 -0.146 28.37 H3SiO4- 1.303e-07 9.314e-08 -6.885 -7.031 -0.146 28.37
H2SiO4-2 6.664e-13 2.037e-13 -12.176 -12.691 -0.515 (0) H2SiO4-2 5.670e-13 1.732e-13 -12.246 -12.761 -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 -1.41 -5.69 -4.28 CaSO4 Anhydrite -1.42 -5.70 -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) -120.10 -122.95 -2.84 CH4 CH4(g) -19.27 -22.11 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 Chrysotile -3.77 28.43 32.20 Mg3Si2O5(OH)4
CO2(g) -2.39 -3.85 -1.46 CO2 CO2(g) -2.31 -3.77 -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) -35.92 -39.02 -3.10 H2 H2(g) -10.73 -13.83 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.58 -127.58 -7.99 H2S H2S(g) -18.76 -26.75 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.45 -14.34 -2.89 O2 O2(g) -61.83 -64.72 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.64 -84.76 4.88 S Sulfur -14.00 -9.12 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 Talc -2.23 19.17 21.40 Mg3Si4O10(OH)2
------------------ ------------------

126
ex4.out
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@ -54,7 +54,7 @@ Initial solution 1. Precipitation from Central Oklahoma
Elements Molality Moles Elements Molality Moles
C(4) 1.112e-05 1.112e-05 Equilibrium with CO2(g) C(4) 1.109e-05 1.109e-05 Equilibrium with CO2(g)
Ca 9.581e-06 9.581e-06 Ca 9.581e-06 9.581e-06
Cl 6.657e-06 6.657e-06 Cl 6.657e-06 6.657e-06
K 9.207e-07 9.207e-07 K 9.207e-07 9.207e-07
@ -75,7 +75,7 @@ Initial solution 1. Precipitation from Central Oklahoma
Ionic strength = 8.839e-05 Ionic strength = 8.839e-05
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.185e-05 Total alkalinity (eq/kg) = -3.185e-05
Total CO2 (mol/kg) = 1.112e-05 Total CO2 (mol/kg) = 1.109e-05
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|) = 20.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
@ -97,23 +97,23 @@ Initial solution 1. Precipitation from Central Oklahoma
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- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 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) 1.109e-05
CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 CO2 1.093e-05 1.093e-05 -4.961 -4.961 0.000 29.09
HCO3- 1.558e-07 1.541e-07 -6.807 -6.812 -0.005 24.57 HCO3- 1.554e-07 1.537e-07 -6.809 -6.813 -0.005 24.69
CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 CaHCO3+ 1.815e-11 1.795e-11 -10.741 -10.746 -0.005 9.65
MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 MgHCO3+ 3.071e-12 3.038e-12 -11.513 -11.517 -0.005 5.46
NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 NaHCO3 5.244e-13 5.244e-13 -12.280 -12.280 0.000 2.13
CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.46 CO3-2 2.381e-13 2.280e-13 -12.623 -12.642 -0.019 -5.59
CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 CaCO3 3.506e-15 3.506e-15 -14.455 -14.455 0.000 -14.60
MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 MgCO3 3.674e-16 3.674e-16 -15.435 -15.435 0.000 -17.09
NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 NaCO3- 2.604e-17 2.575e-17 -16.584 -16.589 -0.005 -0.64
Ca 9.581e-06 Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 Ca+2 9.560e-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+ 1.815e-11 1.795e-11 -10.741 -10.746 -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 3.506e-15 3.506e-15 -14.455 -14.455 0.000 -14.60
Cl 6.657e-06 Cl 6.657e-06
Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05
H(0) 1.416e-20 H(0) 1.416e-20
@ -124,9 +124,9 @@ K 9.207e-07
Mg 1.769e-06 Mg 1.769e-06
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 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+ 3.071e-12 3.038e-12 -11.513 -11.517 -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 3.674e-16 3.674e-16 -15.435 -15.435 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 17.94 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)
@ -136,8 +136,8 @@ N(5) 1.692e-05
Na 6.133e-06 Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.41 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 18.39 NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 18.39
NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 NaHCO3 5.244e-13 5.244e-13 -12.280 -12.280 0.000 2.13
NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 NaCO3- 2.604e-17 2.575e-17 -16.584 -16.589 -0.005 -0.64
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) 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
@ -159,7 +159,7 @@ S(6) 1.353e-05
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.
Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2 Dolomite -19.01 -36.10 -17.09 CaMg(CO3)2
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
@ -196,7 +196,7 @@ Reaction 1.
Elements Molality Moles Elements Molality Moles
C 2.222e-04 1.112e-05 C 2.216e-04 1.109e-05
Ca 1.916e-04 9.581e-06 Ca 1.916e-04 9.581e-06
Cl 1.331e-04 6.657e-06 Cl 1.331e-04 6.657e-06
K 1.841e-05 9.207e-07 K 1.841e-05 9.207e-07
@ -216,7 +216,7 @@ Reaction 1.
Ionic strength = 1.531e-03 Ionic strength = 1.531e-03
Mass of water (kg) = 5.002e-02 Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.222e-04 Total CO2 (mol/kg) = 2.216e-04
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
@ -229,28 +229,28 @@ Reaction 1.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 H+ 7.405e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 CH4 0.000e+00 0.000e+00 -136.687 -136.687 0.000 32.22
C(4) 2.222e-04 C(4) 2.216e-04
CO2 2.221e-04 2.222e-04 -3.653 -3.653 0.000 30.26 CO2 2.215e-04 2.216e-04 -3.655 -3.655 0.000 29.09
HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 HCO3- 1.448e-07 1.387e-07 -6.839 -6.858 -0.019 24.72
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.852e-11 4.644e-11 -10.314 -10.333 -0.019 5.48
NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13
CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 CO3-2 1.087e-14 9.151e-15 -13.964 -14.039 -0.075 -5.48
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09
NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-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+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68
CaOH+ 3.814e-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 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+00 H(0) 0.000e+00
@ -261,9 +261,9 @@ K 1.841e-05
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 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+ 4.852e-11 4.644e-11 -10.314 -10.333 -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 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 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)
@ -277,10 +277,10 @@ N(5) 1.601e-04
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38 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 18.45 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13
NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
O(0) 8.551e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16
@ -305,7 +305,7 @@ S(6) 2.706e-04
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
CO2(g) -2.19 -3.65 -1.46 CO2 CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 Dolomite -19.34 -36.43 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
@ -353,7 +353,7 @@ Mixture 1.
Elements Molality Moles Elements Molality Moles
C 2.222e-04 2.223e-04 C 2.216e-04 2.217e-04
Ca 1.916e-04 1.916e-04 Ca 1.916e-04 1.916e-04
Cl 1.331e-04 1.331e-04 Cl 1.331e-04 1.331e-04
K 1.841e-05 1.841e-05 K 1.841e-05 1.841e-05
@ -373,7 +373,7 @@ Mixture 1.
Ionic strength = 1.531e-03 Ionic strength = 1.531e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.222e-04 Total CO2 (mol/kg) = 2.216e-04
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
@ -386,28 +386,28 @@ Mixture 1.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 H+ 7.405e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 CH4 0.000e+00 0.000e+00 -136.687 -136.687 0.000 32.22
C(4) 2.222e-04 C(4) 2.216e-04
CO2 2.221e-04 2.222e-04 -3.653 -3.653 0.000 30.26 CO2 2.215e-04 2.216e-04 -3.655 -3.655 0.000 29.09
HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 HCO3- 1.448e-07 1.387e-07 -6.839 -6.858 -0.019 24.72
CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 CaHCO3+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68
MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgHCO3+ 4.852e-11 4.644e-11 -10.314 -10.333 -0.019 5.48
NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13
CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 CO3-2 1.087e-14 9.151e-15 -13.964 -14.039 -0.075 -5.48
CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 CaCO3 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60
MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 MgCO3 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09
NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-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+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68
CaOH+ 3.814e-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 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+00 H(0) 0.000e+00
@ -418,9 +418,9 @@ K 1.841e-05
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 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+ 4.852e-11 4.644e-11 -10.314 -10.333 -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 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 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)
@ -434,10 +434,10 @@ N(5) 1.601e-04
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38 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 18.45 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13
NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
O(0) 8.551e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16
@ -462,7 +462,7 @@ S(6) 2.706e-04
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
CO2(g) -2.19 -3.65 -1.46 CO2 CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 Dolomite -19.34 -36.43 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O

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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 -4.9023e-04 0.0000e+00 0.0000e+00 -6.1259 1 react 1 -99 0 1 8.27477 -4.93739 0.0000e+00 1.0000e+01 -3.1358e-08 1.0000e+01 1.0519e-08 9.9995e+00 -4.9597e-04 9.9995e+00 -4.8974e-04 0.0000e+00 0.0000e+00 -6.1261
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 2 8.16638 -4.28067 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2943e-04 1.0000e+01 1.3983e-04 0.0000e+00 0.0000e+00 -2.0137
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 3 7.97604 -3.96197 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9379e-03 1.0002e+01 2.3943e-03 0.0000e+00 0.0000e+00 -1.0513
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 4 7.87735 -3.80774 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5595e-03 1.0005e+01 5.1050e-03 0.0000e+00 0.0000e+00 -0.6352
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 5 7.72175 -3.569 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6175e-02 1.0016e+01 1.5822e-02 0.0000e+00 0.0000e+00 -0.0132
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 1 react 1 -99 0 6 7.71597 -3.56133 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6843e-02 1.0026e+01 2.6488e-02 9.5494e-03 9.5494e-03 0.0000

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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 -21.5011 -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 -21.5054 -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 -1.3563 -0.4572 -3.9820 -8.3834 1.1000e+00 0.0000e+00 1.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2487 -0.1562 -3.7284 -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 -1.2482 -0.1562 -3.7283 -8.1842 1.1000e+00 0.0000e+00 1.0000e+00 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 1.8633e-08 0.0000e+00 2 react 3.0000e-03 -1.1626 -0.0015 -3.5875 -8.0879 1.1000e+00 7.9439e-05 1.7620e-03 4.9947e-06 7.2146e-05 1.8670e-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 2.3392e-07 0.0000e+00 2 react 4.0000e-03 -1.0970 -0.0065 -3.4061 -8.0237 1.1000e+00 6.5573e-04 1.4544e-02 4.7955e-05 5.8872e-04 2.3398e-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 2.9215e-06 0.0000e+00 2 react 8.0000e-03 -0.9158 -0.0255 -2.9823 -7.8869 1.1000e+00 3.0856e-03 6.8432e-02 3.4251e-04 2.6516e-03 2.9216e-06 0.0000e+00
2 react 1.6000e-02 -0.7240 -0.0587 -2.5486 -7.7549 1.1000e+00 8.4999e-03 2.5500e-04 1.4676e-03 6.7663e-03 2.1844e-05 0.0000e+00 2 react 1.6000e-02 -0.7232 -0.0589 -2.5486 -7.7548 1.1000e+00 8.5037e-03 1.8855e-01 1.4708e-03 6.7668e-03 2.1854e-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 1.5071e-04 0.0000e+00 2 react 3.2000e-02 -0.5539 -0.1092 -2.1056 -7.6157 1.1000e+00 2.1170e-02 4.6927e-01 5.4077e-03 1.5003e-02 1.5085e-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 7.9724e-04 0.0000e+00 2 react 6.4000e-02 -0.4371 -0.1663 -1.7633 -7.5097 1.1000e+00 5.0908e-02 1.1282e+00 1.7016e-02 3.1631e-02 7.9790e-04 0.0000e+00
2 react 1.2500e-01 -0.3752 -0.2095 -1.5908 -7.4633 1.1000e+00 1.1308e-01 3.3924e-03 4.3587e-02 6.3606e-02 2.6364e-03 0.0000e+00 2 react 1.2500e-01 -0.3751 -0.2096 -1.5907 -7.4630 1.1000e+00 1.1312e-01 2.5064e+00 4.3619e-02 6.3607e-02 2.6376e-03 0.0000e+00
2 react 2.5000e-01 -0.3434 -0.2366 -1.5108 -7.4455 1.1000e+00 2.4474e-01 7.3422e-03 1.0151e-01 1.2933e-01 6.8598e-03 0.0000e+00 2 react 2.5000e-01 -0.3433 -0.2367 -1.5107 -7.4451 1.1000e+00 2.4478e-01 5.4233e+00 1.0155e-01 1.2933e-01 6.8613e-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 -0.3280 -0.2511 -1.4748 -7.4383 1.1000e+00 5.1043e-01 1.1308e+01 2.1934e-01 2.6087e-01 1.5540e-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 -7.4354 1.1000e+00 1.0429e+00 2.3104e+01 4.5589e-01 5.2398e-01 3.3006e-02 0.0000e+00
3 i_gas -99 -1.5001 -21.5011 -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 -21.5054 -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 6.4109e-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 -9.6170 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2433e-04 3.3469e-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 -4.1497 -9.3552 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0488e-03 6.7158e-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 -9.2032 6.6249e-02 6.2828e-02 2.3190e+01 3.1335e-02 1.5734e-03 1.0091e-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 -9.0960 6.7318e-02 6.3843e-02 2.3190e+01 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 -8.8412 7.1596e-02 6.7900e-02 2.3190e+01 3.3613e-02 4.1962e-03 2.6991e-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 -8.5943 8.0151e-02 7.6014e-02 2.3190e+01 3.7259e-02 8.3928e-03 5.4032e-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 -2.9434 -8.3602 9.7258e-02 9.2241e-02 2.3190e+01 4.4548e-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 -8.1435 1.3145e-01 1.2468e-01 2.3190e+01 5.9121e-02 3.3566e-02 2.1543e-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 -7.9529 1.9656e-01 1.8647e-01 2.3190e+01 8.6886e-02 6.5544e-02 4.1873e-03 0.0000e+00
3 react 2.5000e-01 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-01 3.1299e-01 9.3896e-03 1.4373e-01 1.3105e-01 8.3180e-03 0.0000e+00 3 react 2.5000e-01 -0.8205 -0.8601 -2.0572 -7.7730 3.2978e-01 3.1300e-01 2.3190e+01 1.4374e-01 1.3105e-01 8.3183e-03 0.0000e+00
3 react 5.0000e-01 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-01 5.6590e-01 1.6977e-02 2.5739e-01 2.6201e-01 1.6532e-02 0.0000e+00 3 react 5.0000e-01 -0.5685 -0.5599 -1.7592 -7.6060 5.9572e-01 5.6593e-01 2.3190e+01 2.5741e-01 2.6201e-01 1.6532e-02 0.0000e+00
3 react 1.0000e+00 -0.2957 -0.2602 -1.4603 -7.4470 1.1261e+00 1.0718e+00 3.2154e-02 4.8477e-01 5.2395e-01 3.2958e-02 0.0000e+00 3 react 1.0000e+00 -0.2956 -0.2602 -1.4603 -7.4466 1.1262e+00 1.0718e+00 2.3190e+01 4.8482e-01 5.2395e-01 3.2960e-02 0.0000e+00