diff --git a/ex1.out b/ex1.out index 64164c89..43340719 100644 --- a/ex1.out +++ b/ex1.out @@ -111,7 +111,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) + O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -120,20 +120,20 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 + Specific Conductance (uS/cm, 25 oC) = 53276 Density (g/cm3) = 1.02327 - Volume (L) = 1.01473 + Volume (L) = 1.01472 Activity of water = 0.981 - Ionic strength = 6.745e-01 + Ionic strength = 6.747e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.257e-03 - Total CO2 (mol/kg) = 2.257e-03 + Total carbon (mol/kg) = 2.182e-03 + Total CO2 (mol/kg) = 2.182e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110149e+02 - Total O = 5.563077e+01 + Total H = 1.110147e+02 + Total O = 5.563054e+01 ---------------------------------Redox couples--------------------------------- @@ -148,173 +148,173 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + 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 -C(4) 2.257e-03 - HCO3- 1.238e-03 8.359e-04 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.34 - CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 - CO2 9.887e-06 1.155e-05 -5.005 -4.937 0.067 30.26 - UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) - MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) - MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) - UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) - FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) +C(4) 2.182e-03 + HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 27.06 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 2.13 + MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 3.18 + CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -2.23 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 29.09 + UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) + UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) + MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) + MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) + UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) + FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) + FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) Ca 1.066e-02 - Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.70 - CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 - CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) + Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -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 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 - MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) - MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) - FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 7.01 + MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 (0) + MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 (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) - 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) -Fe(2) 6.437e-19 - Fe+2 4.891e-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) +Fe(2) 6.492e-19 + Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66 + 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) - FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) - FeOH+ 8.697e-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)3- 7.283e-26 4.830e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0) + FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) + FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) + FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) + Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.170 (0) - Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) - FeOH+2 1.481e-13 2.865e-14 -12.830 -13.543 -0.713 (0) - FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) + Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) + FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) + FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (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) - Fe+3 3.431e-19 2.727e-20 -18.465 -19.564 -1.100 (0) - Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0) + Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (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) - Fe2(OH)2+4 2.360e-24 2.210e-26 -23.627 -25.656 -2.029 (0) - FeHSO4+2 4.039e-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) + Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) + FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 K 1.058e-02 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+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.127e-09 4.875e-10 -8.672 -9.312 -0.640 -15.99 - MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01 - MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) - MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 - MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) - MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) - MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) - MnOH+ 3.074e-12 2.039e-12 -11.512 -11.691 -0.178 (0) - Mn(OH)3- 5.020e-20 3.329e-20 -19.299 -19.478 -0.178 (0) - Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0) -Mn(3) 5.354e-26 - Mn+3 5.354e-26 4.255e-27 -25.271 -26.371 -1.100 (0) + Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -15.99 + MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 7.01 + MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) + MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 4.99 + MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 (0) + MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) + MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 (0) + MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0) + Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0) + Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 (0) +Mn(3) 5.279e-26 + Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0) N(-3) 1.724e-06 - NH4+ 1.610e-06 9.049e-07 -5.793 -6.043 -0.250 18.44 - NH3 7.327e-08 8.558e-08 -7.135 -7.068 0.067 24.46 + NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44 + 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) N(5) 4.847e-06 - NO3- 4.847e-06 2.845e-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) + NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.32 + Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 (0) Na 4.854e-01 - Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 - NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) -O(0) 4.377e-04 + Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.58 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.62 + NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 2.13 + NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 3.18 + NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) +O(0) 4.376e-04 O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 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 - NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.62 + 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 -0.171 (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 - MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 - CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) + MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 4.99 + 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) - 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) - FeHSO4+2 4.039e-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 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) Si 7.382e-05 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 - H2SiO4-2 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0) -U(4) 1.830e-21 - U(OH)5- 1.830e-21 1.367e-21 -20.738 -20.864 -0.127 (0) - U(OH)4 2.922e-25 3.413e-25 -24.534 -24.467 0.067 (0) - U+4 0.000e+00 0.000e+00 -46.746 -48.775 -2.029 (0) -U(5) 2.871e-18 - UO2+ 2.871e-18 2.144e-18 -17.542 -17.669 -0.127 (0) + H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) +U(4) 1.088e-21 + U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (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 -46.972 -49.000 -2.028 (0) +U(5) 1.707e-18 + UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) - UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) - UO2OH+ 5.991e-14 4.474e-14 -13.222 -13.349 -0.127 (0) - UO2+2 5.350e-16 1.664e-16 -15.272 -15.779 -0.507 (0) - (UO2)2(OH)2+2 5.579e-21 1.736e-21 -20.253 -20.761 -0.507 (0) - (UO2)3(OH)5+ 1.610e-22 1.203e-22 -21.793 -21.920 -0.127 (0) + UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) + UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) + UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) + UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0) + UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -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+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 + Anhydrite -0.93 -5.20 -4.28 CaSO4 + Aragonite 0.61 -7.73 -8.34 CaCO3 + Calcite 0.75 -7.73 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 + CO2(g) -3.40 -4.86 -1.46 CO2 + Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O Halite -2.48 -0.91 1.57 NaCl - Hausmannite 1.57 62.60 61.03 Mn3O4 + Hausmannite 1.55 62.58 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 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 NH3(g) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Pyrochroite -8.09 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 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(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 Sylvite -3.54 -2.64 0.90 KCl 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 ------------------ diff --git a/ex10.out b/ex10.out index ce0544df..8faf1298 100644 --- a/ex10.out +++ b/ex10.out @@ -145,11 +145,11 @@ Initial solution 1. C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 32.22 C(4) 7.864e-03 - HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.70 + HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.80 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 - CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 30.26 + CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 29.09 CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 - CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -4.08 + CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -5.23 Ca 3.932e-03 Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 @@ -187,60 +187,60 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.659e-03 -CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02 +Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.648e-03 +CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.980e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.443e-02 5.443e-02 - Ca 1.059e-02 1.059e-02 + C 5.432e-02 5.431e-02 + Ca 1.058e-02 1.058e-02 ----------------------------Description of solution---------------------------- - pH = 6.059 Charge balance - pe = 11.930 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1702 - Density (g/cm3) = 0.99887 - Volume (L) = 1.00686 + pH = 6.060 Charge balance + pe = 11.929 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1701 + Density (g/cm3) = 0.99891 + Volume (L) = 1.00681 Activity of water = 0.999 - Ionic strength = 2.921e-02 + Ionic strength = 2.918e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.118e-02 - Total CO2 (mol/kg) = 5.443e-02 + Total alkalinity (eq/kg) = 2.116e-02 + Total CO2 (mol/kg) = 5.432e-02 Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.800e-12 + Electrical balance (eq) = 3.773e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110200e+02 - Total O = 5.562944e+01 + Total O = 5.562920e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.966e-07 8.722e-07 -6.001 -6.059 -0.058 0.00 - OH- 1.371e-08 1.159e-08 -7.863 -7.936 -0.073 -3.95 + H+ 9.949e-07 8.707e-07 -6.002 -6.060 -0.058 0.00 + OH- 1.373e-08 1.161e-08 -7.862 -7.935 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.999 -120.996 0.003 32.22 -C(4) 5.443e-02 - CO2 3.326e-02 3.348e-02 -1.478 -1.475 0.003 30.26 - HCO3- 1.989e-02 1.705e-02 -1.701 -1.768 -0.067 24.83 - CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77 + CH4 0.000e+00 0.000e+00 -120.997 -120.994 0.003 32.22 +C(4) 5.432e-02 + CO2 3.317e-02 3.339e-02 -1.479 -1.476 0.003 29.09 + HCO3- 1.987e-02 1.704e-02 -1.702 -1.769 -0.067 24.91 + CaHCO3+ 1.270e-03 1.093e-03 -2.896 -2.961 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CO3-2 1.698e-06 9.170e-07 -5.770 -6.038 -0.268 -3.80 -Ca 1.059e-02 - Ca+2 9.313e-03 5.031e-03 -2.031 -2.298 -0.267 -17.74 - CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77 + CO3-2 1.699e-06 9.177e-07 -5.770 -6.037 -0.267 -4.97 +Ca 1.058e-02 + Ca+2 9.303e-03 5.027e-03 -2.031 -2.299 -0.267 -17.74 + CaHCO3+ 1.270e-03 1.093e-03 -2.896 -2.961 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CaOH+ 1.123e-09 9.562e-10 -8.949 -9.019 -0.070 (0) -H(0) 1.479e-39 - H2 7.397e-40 7.446e-40 -39.131 -39.128 0.003 28.61 -O(0) 1.490e-14 - O2 7.451e-15 7.502e-15 -14.128 -14.125 0.003 30.40 + CaOH+ 1.124e-09 9.571e-10 -8.949 -9.019 -0.070 (0) +H(0) 1.482e-39 + H2 7.410e-40 7.460e-40 -39.130 -39.127 0.003 28.61 +O(0) 1.485e-14 + O2 7.425e-15 7.475e-15 -14.129 -14.126 0.003 30.40 ------------------------------Saturation indices------------------------------- @@ -248,11 +248,11 @@ O(0) 1.490e-14 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -118.15 -121.00 -2.84 CH4 + CH4(g) -118.15 -120.99 -2.84 CH4 CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. H2(g) -36.03 -39.13 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -11.23 -14.12 -2.89 O2 + O2(g) -11.23 -14.13 -2.89 O2 ------------------ @@ -347,9 +347,9 @@ Reaction step number: 1 SrCO3 added: 1.0000e-05 Log Sigma pi: -8.3356e+00 XAragonite: 9.9996e-01 -XStrontianite: 4.1861e-05 +XStrontianite: 4.1907e-05 XCa: 9.9906e-01 -XSr: 9.4386e-04 +XSr: 9.4488e-04 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -360,9 +360,9 @@ Reaction step number: 2 SrCO3 added: 2.0000e-05 Log Sigma pi: -8.3352e+00 XAragonite: 9.9992e-01 -XStrontianite: 8.3830e-05 +XStrontianite: 8.3922e-05 XCa: 9.9811e-01 -XSr: 1.8871e-03 +XSr: 1.8891e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -373,9 +373,9 @@ Reaction step number: 3 SrCO3 added: 3.0000e-05 Log Sigma pi: -8.3348e+00 XAragonite: 9.9987e-01 -XStrontianite: 1.2591e-04 +XStrontianite: 1.2605e-04 XCa: 9.9717e-01 -XSr: 2.8296e-03 +XSr: 2.8326e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -386,9 +386,9 @@ Reaction step number: 4 SrCO3 added: 4.0000e-05 Log Sigma pi: -8.3345e+00 XAragonite: 9.9983e-01 -XStrontianite: 1.6809e-04 -XCa: 9.9623e-01 -XSr: 3.7714e-03 +XStrontianite: 1.6828e-04 +XCa: 9.9622e-01 +XSr: 3.7755e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -399,9 +399,9 @@ Reaction step number: 5 SrCO3 added: 5.0000e-05 Log Sigma pi: -8.3341e+00 XAragonite: 9.9979e-01 -XStrontianite: 2.1039e-04 -XCa: 9.9529e-01 -XSr: 4.7126e-03 +XStrontianite: 2.1062e-04 +XCa: 9.9528e-01 +XSr: 4.7177e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -412,9 +412,9 @@ Reaction step number: 6 SrCO3 added: 6.0000e-05 Log Sigma pi: -8.3337e+00 XAragonite: 9.9975e-01 -XStrontianite: 2.5279e-04 -XCa: 9.9435e-01 -XSr: 5.6532e-03 +XStrontianite: 2.5307e-04 +XCa: 9.9434e-01 +XSr: 5.6593e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -425,9 +425,9 @@ Reaction step number: 7 SrCO3 added: 7.0000e-05 Log Sigma pi: -8.3333e+00 XAragonite: 9.9970e-01 -XStrontianite: 2.9531e-04 -XCa: 9.9341e-01 -XSr: 6.5930e-03 +XStrontianite: 2.9564e-04 +XCa: 9.9340e-01 +XSr: 6.6001e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -438,9 +438,9 @@ Reaction step number: 8 SrCO3 added: 8.0000e-05 Log Sigma pi: -8.3329e+00 XAragonite: 9.9966e-01 -XStrontianite: 3.3794e-04 -XCa: 9.9247e-01 -XSr: 7.5322e-03 +XStrontianite: 3.3831e-04 +XCa: 9.9246e-01 +XSr: 7.5403e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -451,9 +451,9 @@ Reaction step number: 9 SrCO3 added: 9.0000e-05 Log Sigma pi: -8.3325e+00 XAragonite: 9.9962e-01 -XStrontianite: 3.8068e-04 -XCa: 9.9153e-01 -XSr: 8.4707e-03 +XStrontianite: 3.8110e-04 +XCa: 9.9152e-01 +XSr: 8.4799e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -464,9 +464,9 @@ Reaction step number: 10 SrCO3 added: 1.0000e-04 Log Sigma pi: -8.3322e+00 XAragonite: 9.9958e-01 -XStrontianite: 4.2353e-04 -XCa: 9.9059e-01 -XSr: 9.4086e-03 +XStrontianite: 4.2400e-04 +XCa: 9.9058e-01 +XSr: 9.4187e-03 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -477,9 +477,9 @@ Reaction step number: 11 SrCO3 added: 1.1000e-04 Log Sigma pi: -8.3318e+00 XAragonite: 9.9953e-01 -XStrontianite: 4.6649e-04 -XCa: 9.8965e-01 -XSr: 1.0346e-02 +XStrontianite: 4.6701e-04 +XCa: 9.8964e-01 +XSr: 1.0357e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -490,9 +490,9 @@ Reaction step number: 12 SrCO3 added: 1.2000e-04 Log Sigma pi: -8.3314e+00 XAragonite: 9.9949e-01 -XStrontianite: 5.0956e-04 -XCa: 9.8872e-01 -XSr: 1.1282e-02 +XStrontianite: 5.1013e-04 +XCa: 9.8871e-01 +XSr: 1.1294e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -503,9 +503,9 @@ Reaction step number: 13 SrCO3 added: 1.3000e-04 Log Sigma pi: -8.3310e+00 XAragonite: 9.9945e-01 -XStrontianite: 5.5275e-04 -XCa: 9.8778e-01 -XSr: 1.2218e-02 +XStrontianite: 5.5337e-04 +XCa: 9.8777e-01 +XSr: 1.2231e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -516,9 +516,9 @@ Reaction step number: 14 SrCO3 added: 1.4000e-04 Log Sigma pi: -8.3306e+00 XAragonite: 9.9940e-01 -XStrontianite: 5.9605e-04 -XCa: 9.8685e-01 -XSr: 1.3153e-02 +XStrontianite: 5.9672e-04 +XCa: 9.8683e-01 +XSr: 1.3167e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -529,9 +529,9 @@ Reaction step number: 15 SrCO3 added: 1.5000e-04 Log Sigma pi: -8.3302e+00 XAragonite: 9.9936e-01 -XStrontianite: 6.3947e-04 -XCa: 9.8591e-01 -XSr: 1.4088e-02 +XStrontianite: 6.4019e-04 +XCa: 9.8590e-01 +XSr: 1.4103e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -540,11 +540,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 16 SrCO3 added: 1.6000e-04 -Log Sigma pi: -8.3299e+00 +Log Sigma pi: -8.3298e+00 XAragonite: 9.9932e-01 -XStrontianite: 6.8300e-04 -XCa: 9.8498e-01 -XSr: 1.5022e-02 +XStrontianite: 6.8377e-04 +XCa: 9.8496e-01 +XSr: 1.5038e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -555,9 +555,9 @@ Reaction step number: 17 SrCO3 added: 1.7000e-04 Log Sigma pi: -8.3295e+00 XAragonite: 9.9927e-01 -XStrontianite: 7.2664e-04 -XCa: 9.8405e-01 -XSr: 1.5955e-02 +XStrontianite: 7.2746e-04 +XCa: 9.8403e-01 +XSr: 1.5972e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -568,9 +568,9 @@ Reaction step number: 18 SrCO3 added: 1.8000e-04 Log Sigma pi: -8.3291e+00 XAragonite: 9.9923e-01 -XStrontianite: 7.7041e-04 -XCa: 9.8311e-01 -XSr: 1.6887e-02 +XStrontianite: 7.7127e-04 +XCa: 9.8309e-01 +XSr: 1.6905e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -580,10 +580,10 @@ Simulation number: 4 Reaction step number: 19 SrCO3 added: 1.9000e-04 Log Sigma pi: -8.3287e+00 -XAragonite: 9.9919e-01 -XStrontianite: 8.1428e-04 -XCa: 9.8218e-01 -XSr: 1.7819e-02 +XAragonite: 9.9918e-01 +XStrontianite: 8.1520e-04 +XCa: 9.8216e-01 +XSr: 1.7838e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -594,9 +594,9 @@ Reaction step number: 20 SrCO3 added: 2.0000e-04 Log Sigma pi: -8.3283e+00 XAragonite: 9.9914e-01 -XStrontianite: 8.5828e-04 -XCa: 9.8125e-01 -XSr: 1.8750e-02 +XStrontianite: 8.5925e-04 +XCa: 9.8123e-01 +XSr: 1.8770e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -607,9 +607,9 @@ Reaction step number: 21 SrCO3 added: 2.1000e-04 Log Sigma pi: -8.3279e+00 XAragonite: 9.9910e-01 -XStrontianite: 9.0239e-04 -XCa: 9.8032e-01 -XSr: 1.9681e-02 +XStrontianite: 9.0341e-04 +XCa: 9.8030e-01 +XSr: 1.9702e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -620,9 +620,9 @@ Reaction step number: 22 SrCO3 added: 2.2000e-04 Log Sigma pi: -8.3275e+00 XAragonite: 9.9905e-01 -XStrontianite: 9.4662e-04 -XCa: 9.7939e-01 -XSr: 2.0611e-02 +XStrontianite: 9.4769e-04 +XCa: 9.7937e-01 +XSr: 2.0633e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -631,11 +631,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 23 SrCO3 added: 2.3000e-04 -Log Sigma pi: -8.3272e+00 +Log Sigma pi: -8.3271e+00 XAragonite: 9.9901e-01 -XStrontianite: 9.9096e-04 -XCa: 9.7846e-01 -XSr: 2.1540e-02 +XStrontianite: 9.9209e-04 +XCa: 9.7844e-01 +XSr: 2.1563e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -646,9 +646,9 @@ Reaction step number: 24 SrCO3 added: 2.4000e-04 Log Sigma pi: -8.3268e+00 XAragonite: 9.9896e-01 -XStrontianite: 1.0354e-03 -XCa: 9.7753e-01 -XSr: 2.2468e-02 +XStrontianite: 1.0366e-03 +XCa: 9.7751e-01 +XSr: 2.2492e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -659,9 +659,9 @@ Reaction step number: 25 SrCO3 added: 2.5000e-04 Log Sigma pi: -8.3264e+00 XAragonite: 9.9892e-01 -XStrontianite: 1.0800e-03 -XCa: 9.7660e-01 -XSr: 2.3396e-02 +XStrontianite: 1.0812e-03 +XCa: 9.7658e-01 +XSr: 2.3421e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -671,10 +671,10 @@ Simulation number: 4 Reaction step number: 26 SrCO3 added: 2.6000e-04 Log Sigma pi: -8.3260e+00 -XAragonite: 9.9888e-01 -XStrontianite: 1.1247e-03 -XCa: 9.7568e-01 -XSr: 2.4323e-02 +XAragonite: 9.9887e-01 +XStrontianite: 1.1260e-03 +XCa: 9.7565e-01 +XSr: 2.4349e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -685,9 +685,9 @@ Reaction step number: 27 SrCO3 added: 2.7000e-04 Log Sigma pi: -8.3256e+00 XAragonite: 9.9883e-01 -XStrontianite: 1.1695e-03 -XCa: 9.7475e-01 -XSr: 2.5250e-02 +XStrontianite: 1.1709e-03 +XCa: 9.7472e-01 +XSr: 2.5277e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -697,10 +697,10 @@ Simulation number: 4 Reaction step number: 28 SrCO3 added: 2.8000e-04 Log Sigma pi: -8.3252e+00 -XAragonite: 9.9879e-01 -XStrontianite: 1.2145e-03 -XCa: 9.7382e-01 -XSr: 2.6176e-02 +XAragonite: 9.9878e-01 +XStrontianite: 1.2159e-03 +XCa: 9.7380e-01 +XSr: 2.6204e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -711,9 +711,9 @@ Reaction step number: 29 SrCO3 added: 2.9000e-04 Log Sigma pi: -8.3248e+00 XAragonite: 9.9874e-01 -XStrontianite: 1.2596e-03 -XCa: 9.7290e-01 -XSr: 2.7101e-02 +XStrontianite: 1.2610e-03 +XCa: 9.7287e-01 +XSr: 2.7130e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -722,11 +722,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 30 SrCO3 added: 3.0000e-04 -Log Sigma pi: -8.3245e+00 -XAragonite: 9.9870e-01 -XStrontianite: 1.3047e-03 -XCa: 9.7197e-01 -XSr: 2.8025e-02 +Log Sigma pi: -8.3244e+00 +XAragonite: 9.9869e-01 +XStrontianite: 1.3062e-03 +XCa: 9.7194e-01 +XSr: 2.8055e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -737,9 +737,9 @@ Reaction step number: 31 SrCO3 added: 3.1000e-04 Log Sigma pi: -8.3241e+00 XAragonite: 9.9865e-01 -XStrontianite: 1.3501e-03 -XCa: 9.7105e-01 -XSr: 2.8949e-02 +XStrontianite: 1.3516e-03 +XCa: 9.7102e-01 +XSr: 2.8980e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -750,9 +750,9 @@ Reaction step number: 32 SrCO3 added: 3.2000e-04 Log Sigma pi: -8.3237e+00 XAragonite: 9.9860e-01 -XStrontianite: 1.3955e-03 -XCa: 9.7013e-01 -XSr: 2.9872e-02 +XStrontianite: 1.3971e-03 +XCa: 9.7010e-01 +XSr: 2.9904e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -763,9 +763,9 @@ Reaction step number: 33 SrCO3 added: 3.3000e-04 Log Sigma pi: -8.3233e+00 XAragonite: 9.9856e-01 -XStrontianite: 1.4410e-03 -XCa: 9.6921e-01 -XSr: 3.0795e-02 +XStrontianite: 1.4427e-03 +XCa: 9.6917e-01 +XSr: 3.0828e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -776,9 +776,9 @@ Reaction step number: 34 SrCO3 added: 3.4000e-04 Log Sigma pi: -8.3229e+00 XAragonite: 9.9851e-01 -XStrontianite: 1.4867e-03 -XCa: 9.6828e-01 -XSr: 3.1717e-02 +XStrontianite: 1.4884e-03 +XCa: 9.6825e-01 +XSr: 3.1751e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -789,9 +789,9 @@ Reaction step number: 35 SrCO3 added: 3.5000e-04 Log Sigma pi: -8.3225e+00 XAragonite: 9.9847e-01 -XStrontianite: 1.5325e-03 -XCa: 9.6736e-01 -XSr: 3.2638e-02 +XStrontianite: 1.5343e-03 +XCa: 9.6733e-01 +XSr: 3.2673e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -802,9 +802,9 @@ Reaction step number: 36 SrCO3 added: 3.6000e-04 Log Sigma pi: -8.3221e+00 XAragonite: 9.9842e-01 -XStrontianite: 1.5785e-03 -XCa: 9.6644e-01 -XSr: 3.3558e-02 +XStrontianite: 1.5803e-03 +XCa: 9.6641e-01 +XSr: 3.3594e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -813,11 +813,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 37 SrCO3 added: 3.7000e-04 -Log Sigma pi: -8.3218e+00 -XAragonite: 9.9838e-01 -XStrontianite: 1.6245e-03 -XCa: 9.6552e-01 -XSr: 3.4478e-02 +Log Sigma pi: -8.3217e+00 +XAragonite: 9.9837e-01 +XStrontianite: 1.6264e-03 +XCa: 9.6548e-01 +XSr: 3.4515e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -828,9 +828,9 @@ Reaction step number: 38 SrCO3 added: 3.8000e-04 Log Sigma pi: -8.3214e+00 XAragonite: 9.9833e-01 -XStrontianite: 1.6707e-03 -XCa: 9.6460e-01 -XSr: 3.5397e-02 +XStrontianite: 1.6726e-03 +XCa: 9.6456e-01 +XSr: 3.5435e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -841,9 +841,9 @@ Reaction step number: 39 SrCO3 added: 3.9000e-04 Log Sigma pi: -8.3210e+00 XAragonite: 9.9828e-01 -XStrontianite: 1.7170e-03 -XCa: 9.6368e-01 -XSr: 3.6316e-02 +XStrontianite: 1.7190e-03 +XCa: 9.6365e-01 +XSr: 3.6355e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -853,10 +853,10 @@ Simulation number: 4 Reaction step number: 40 SrCO3 added: 4.0000e-04 Log Sigma pi: -8.3206e+00 -XAragonite: 9.9824e-01 -XStrontianite: 1.7634e-03 -XCa: 9.6277e-01 -XSr: 3.7234e-02 +XAragonite: 9.9823e-01 +XStrontianite: 1.7655e-03 +XCa: 9.6273e-01 +XSr: 3.7273e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -867,9 +867,9 @@ Reaction step number: 41 SrCO3 added: 4.1000e-04 Log Sigma pi: -8.3202e+00 XAragonite: 9.9819e-01 -XStrontianite: 1.8100e-03 -XCa: 9.6185e-01 -XSr: 3.8151e-02 +XStrontianite: 1.8121e-03 +XCa: 9.6181e-01 +XSr: 3.8192e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -880,9 +880,9 @@ Reaction step number: 42 SrCO3 added: 4.2000e-04 Log Sigma pi: -8.3198e+00 XAragonite: 9.9814e-01 -XStrontianite: 1.8567e-03 -XCa: 9.6093e-01 -XSr: 3.9067e-02 +XStrontianite: 1.8589e-03 +XCa: 9.6089e-01 +XSr: 3.9109e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -892,10 +892,10 @@ Simulation number: 4 Reaction step number: 43 SrCO3 added: 4.3000e-04 Log Sigma pi: -8.3194e+00 -XAragonite: 9.9810e-01 -XStrontianite: 1.9035e-03 -XCa: 9.6002e-01 -XSr: 3.9983e-02 +XAragonite: 9.9809e-01 +XStrontianite: 1.9057e-03 +XCa: 9.5997e-01 +XSr: 4.0026e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -904,11 +904,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 44 SrCO3 added: 4.4000e-04 -Log Sigma pi: -8.3191e+00 +Log Sigma pi: -8.3190e+00 XAragonite: 9.9805e-01 -XStrontianite: 1.9505e-03 -XCa: 9.5910e-01 -XSr: 4.0898e-02 +XStrontianite: 1.9527e-03 +XCa: 9.5906e-01 +XSr: 4.0942e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -919,9 +919,9 @@ Reaction step number: 45 SrCO3 added: 4.5000e-04 Log Sigma pi: -8.3187e+00 XAragonite: 9.9800e-01 -XStrontianite: 1.9975e-03 -XCa: 9.5819e-01 -XSr: 4.1813e-02 +XStrontianite: 1.9999e-03 +XCa: 9.5814e-01 +XSr: 4.1857e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -931,10 +931,10 @@ Simulation number: 4 Reaction step number: 46 SrCO3 added: 4.6000e-04 Log Sigma pi: -8.3183e+00 -XAragonite: 9.9796e-01 -XStrontianite: 2.0448e-03 -XCa: 9.5727e-01 -XSr: 4.2727e-02 +XAragonite: 9.9795e-01 +XStrontianite: 2.0472e-03 +XCa: 9.5723e-01 +XSr: 4.2772e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -945,9 +945,9 @@ Reaction step number: 47 SrCO3 added: 4.7000e-04 Log Sigma pi: -8.3179e+00 XAragonite: 9.9791e-01 -XStrontianite: 2.0921e-03 -XCa: 9.5636e-01 -XSr: 4.3640e-02 +XStrontianite: 2.0946e-03 +XCa: 9.5631e-01 +XSr: 4.3686e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -958,9 +958,9 @@ Reaction step number: 48 SrCO3 added: 4.8000e-04 Log Sigma pi: -8.3175e+00 XAragonite: 9.9786e-01 -XStrontianite: 2.1396e-03 -XCa: 9.5545e-01 -XSr: 4.4552e-02 +XStrontianite: 2.1421e-03 +XCa: 9.5540e-01 +XSr: 4.4600e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -971,9 +971,9 @@ Reaction step number: 49 SrCO3 added: 4.9000e-04 Log Sigma pi: -8.3171e+00 XAragonite: 9.9781e-01 -XStrontianite: 2.1872e-03 -XCa: 9.5454e-01 -XSr: 4.5464e-02 +XStrontianite: 2.1898e-03 +XCa: 9.5449e-01 +XSr: 4.5513e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -983,10 +983,10 @@ Simulation number: 4 Reaction step number: 50 SrCO3 added: 5.0000e-04 Log Sigma pi: -8.3167e+00 -XAragonite: 9.9777e-01 -XStrontianite: 2.2349e-03 -XCa: 9.5362e-01 -XSr: 4.6375e-02 +XAragonite: 9.9776e-01 +XStrontianite: 2.2376e-03 +XCa: 9.5358e-01 +XSr: 4.6425e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -995,11 +995,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 51 SrCO3 added: 5.1000e-04 -Log Sigma pi: -8.3164e+00 -XAragonite: 9.9772e-01 -XStrontianite: 2.2828e-03 -XCa: 9.5271e-01 -XSr: 4.7286e-02 +Log Sigma pi: -8.3163e+00 +XAragonite: 9.9771e-01 +XStrontianite: 2.2855e-03 +XCa: 9.5266e-01 +XSr: 4.7336e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1008,11 +1008,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 52 SrCO3 added: 5.2000e-04 -Log Sigma pi: -8.3160e+00 +Log Sigma pi: -8.3159e+00 XAragonite: 9.9767e-01 -XStrontianite: 2.3308e-03 -XCa: 9.5180e-01 -XSr: 4.8196e-02 +XStrontianite: 2.3336e-03 +XCa: 9.5175e-01 +XSr: 4.8247e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1023,9 +1023,9 @@ Reaction step number: 53 SrCO3 added: 5.3000e-04 Log Sigma pi: -8.3156e+00 XAragonite: 9.9762e-01 -XStrontianite: 2.3790e-03 -XCa: 9.5090e-01 -XSr: 4.9105e-02 +XStrontianite: 2.3818e-03 +XCa: 9.5084e-01 +XSr: 4.9157e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1036,9 +1036,9 @@ Reaction step number: 54 SrCO3 added: 5.4000e-04 Log Sigma pi: -8.3152e+00 XAragonite: 9.9757e-01 -XStrontianite: 2.4272e-03 -XCa: 9.4999e-01 -XSr: 5.0013e-02 +XStrontianite: 2.4301e-03 +XCa: 9.4993e-01 +XSr: 5.0067e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1049,9 +1049,9 @@ Reaction step number: 55 SrCO3 added: 5.5000e-04 Log Sigma pi: -8.3148e+00 XAragonite: 9.9752e-01 -XStrontianite: 2.4756e-03 -XCa: 9.4908e-01 -XSr: 5.0921e-02 +XStrontianite: 2.4786e-03 +XCa: 9.4902e-01 +XSr: 5.0975e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1061,10 +1061,10 @@ Simulation number: 4 Reaction step number: 56 SrCO3 added: 5.6000e-04 Log Sigma pi: -8.3144e+00 -XAragonite: 9.9748e-01 -XStrontianite: 2.5242e-03 -XCa: 9.4817e-01 -XSr: 5.1828e-02 +XAragonite: 9.9747e-01 +XStrontianite: 2.5272e-03 +XCa: 9.4812e-01 +XSr: 5.1883e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1074,10 +1074,10 @@ Simulation number: 4 Reaction step number: 57 SrCO3 added: 5.7000e-04 Log Sigma pi: -8.3140e+00 -XAragonite: 9.9743e-01 -XStrontianite: 2.5729e-03 -XCa: 9.4727e-01 -XSr: 5.2735e-02 +XAragonite: 9.9742e-01 +XStrontianite: 2.5760e-03 +XCa: 9.4721e-01 +XSr: 5.2791e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1088,9 +1088,9 @@ Reaction step number: 58 SrCO3 added: 5.8000e-04 Log Sigma pi: -8.3136e+00 XAragonite: 9.9738e-01 -XStrontianite: 2.6217e-03 -XCa: 9.4636e-01 -XSr: 5.3641e-02 +XStrontianite: 2.6248e-03 +XCa: 9.4630e-01 +XSr: 5.3698e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1099,11 +1099,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 59 SrCO3 added: 5.9000e-04 -Log Sigma pi: -8.3133e+00 +Log Sigma pi: -8.3132e+00 XAragonite: 9.9733e-01 -XStrontianite: 2.6707e-03 -XCa: 9.4545e-01 -XSr: 5.4546e-02 +XStrontianite: 2.6739e-03 +XCa: 9.4540e-01 +XSr: 5.4604e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1112,11 +1112,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 60 SrCO3 added: 6.0000e-04 -Log Sigma pi: -8.3129e+00 +Log Sigma pi: -8.3128e+00 XAragonite: 9.9728e-01 -XStrontianite: 2.7198e-03 -XCa: 9.4455e-01 -XSr: 5.5450e-02 +XStrontianite: 2.7230e-03 +XCa: 9.4449e-01 +XSr: 5.5509e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1127,9 +1127,9 @@ Reaction step number: 61 SrCO3 added: 6.1000e-04 Log Sigma pi: -8.3125e+00 XAragonite: 9.9723e-01 -XStrontianite: 2.7690e-03 -XCa: 9.4365e-01 -XSr: 5.6354e-02 +XStrontianite: 2.7724e-03 +XCa: 9.4359e-01 +XSr: 5.6414e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1140,9 +1140,9 @@ Reaction step number: 62 SrCO3 added: 6.2000e-04 Log Sigma pi: -8.3121e+00 XAragonite: 9.9718e-01 -XStrontianite: 2.8184e-03 -XCa: 9.4274e-01 -XSr: 5.7257e-02 +XStrontianite: 2.8218e-03 +XCa: 9.4268e-01 +XSr: 5.7318e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1153,9 +1153,9 @@ Reaction step number: 63 SrCO3 added: 6.3000e-04 Log Sigma pi: -8.3117e+00 XAragonite: 9.9713e-01 -XStrontianite: 2.8680e-03 -XCa: 9.4184e-01 -XSr: 5.8160e-02 +XStrontianite: 2.8714e-03 +XCa: 9.4178e-01 +XSr: 5.8222e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1166,9 +1166,9 @@ Reaction step number: 64 SrCO3 added: 6.4000e-04 Log Sigma pi: -8.3113e+00 XAragonite: 9.9708e-01 -XStrontianite: 2.9176e-03 -XCa: 9.4094e-01 -XSr: 5.9062e-02 +XStrontianite: 2.9211e-03 +XCa: 9.4088e-01 +XSr: 5.9124e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1179,9 +1179,9 @@ Reaction step number: 65 SrCO3 added: 6.5000e-04 Log Sigma pi: -8.3109e+00 XAragonite: 9.9703e-01 -XStrontianite: 2.9674e-03 -XCa: 9.4004e-01 -XSr: 5.9963e-02 +XStrontianite: 2.9710e-03 +XCa: 9.3997e-01 +XSr: 6.0027e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1192,9 +1192,9 @@ Reaction step number: 66 SrCO3 added: 6.6000e-04 Log Sigma pi: -8.3105e+00 XAragonite: 9.9698e-01 -XStrontianite: 3.0174e-03 -XCa: 9.3914e-01 -XSr: 6.0863e-02 +XStrontianite: 3.0210e-03 +XCa: 9.3907e-01 +XSr: 6.0928e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1203,11 +1203,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 67 SrCO3 added: 6.7000e-04 -Log Sigma pi: -8.3102e+00 +Log Sigma pi: -8.3101e+00 XAragonite: 9.9693e-01 -XStrontianite: 3.0675e-03 -XCa: 9.3824e-01 -XSr: 6.1763e-02 +XStrontianite: 3.0712e-03 +XCa: 9.3817e-01 +XSr: 6.1829e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1216,11 +1216,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 68 SrCO3 added: 6.8000e-04 -Log Sigma pi: -8.3098e+00 +Log Sigma pi: -8.3097e+00 XAragonite: 9.9688e-01 -XStrontianite: 3.1178e-03 -XCa: 9.3734e-01 -XSr: 6.2662e-02 +XStrontianite: 3.1215e-03 +XCa: 9.3727e-01 +XSr: 6.2729e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1229,11 +1229,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 69 SrCO3 added: 6.9000e-04 -Log Sigma pi: -8.3094e+00 +Log Sigma pi: -8.3093e+00 XAragonite: 9.9683e-01 -XStrontianite: 3.1681e-03 -XCa: 9.3644e-01 -XSr: 6.3561e-02 +XStrontianite: 3.1720e-03 +XCa: 9.3637e-01 +XSr: 6.3628e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1244,9 +1244,9 @@ Reaction step number: 70 SrCO3 added: 7.0000e-04 Log Sigma pi: -8.3090e+00 XAragonite: 9.9678e-01 -XStrontianite: 3.2187e-03 -XCa: 9.3554e-01 -XSr: 6.4459e-02 +XStrontianite: 3.2226e-03 +XCa: 9.3547e-01 +XSr: 6.4527e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1257,9 +1257,9 @@ Reaction step number: 71 SrCO3 added: 7.1000e-04 Log Sigma pi: -8.3086e+00 XAragonite: 9.9673e-01 -XStrontianite: 3.2694e-03 -XCa: 9.3464e-01 -XSr: 6.5356e-02 +XStrontianite: 3.2733e-03 +XCa: 9.3457e-01 +XSr: 6.5425e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1270,9 +1270,9 @@ Reaction step number: 72 SrCO3 added: 7.2000e-04 Log Sigma pi: -8.3082e+00 XAragonite: 9.9668e-01 -XStrontianite: 3.3202e-03 -XCa: 9.3375e-01 -XSr: 6.6253e-02 +XStrontianite: 3.3242e-03 +XCa: 9.3368e-01 +XSr: 6.6323e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1282,10 +1282,10 @@ Simulation number: 4 Reaction step number: 73 SrCO3 added: 7.3000e-04 Log Sigma pi: -8.3078e+00 -XAragonite: 9.9663e-01 -XStrontianite: 3.3712e-03 -XCa: 9.3285e-01 -XSr: 6.7148e-02 +XAragonite: 9.9662e-01 +XStrontianite: 3.3753e-03 +XCa: 9.3278e-01 +XSr: 6.7219e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1295,10 +1295,10 @@ Simulation number: 4 Reaction step number: 74 SrCO3 added: 7.4000e-04 Log Sigma pi: -8.3074e+00 -XAragonite: 9.9658e-01 -XStrontianite: 3.4223e-03 -XCa: 9.3196e-01 -XSr: 6.8044e-02 +XAragonite: 9.9657e-01 +XStrontianite: 3.4265e-03 +XCa: 9.3188e-01 +XSr: 6.8116e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1307,11 +1307,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 75 SrCO3 added: 7.5000e-04 -Log Sigma pi: -8.3071e+00 -XAragonite: 9.9653e-01 -XStrontianite: 3.4736e-03 -XCa: 9.3106e-01 -XSr: 6.8938e-02 +Log Sigma pi: -8.3070e+00 +XAragonite: 9.9652e-01 +XStrontianite: 3.4778e-03 +XCa: 9.3099e-01 +XSr: 6.9011e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1320,11 +1320,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 76 SrCO3 added: 7.6000e-04 -Log Sigma pi: -8.3067e+00 +Log Sigma pi: -8.3066e+00 XAragonite: 9.9647e-01 -XStrontianite: 3.5250e-03 -XCa: 9.3017e-01 -XSr: 6.9832e-02 +XStrontianite: 3.5294e-03 +XCa: 9.3009e-01 +XSr: 6.9906e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1333,11 +1333,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 77 SrCO3 added: 7.7000e-04 -Log Sigma pi: -8.3063e+00 +Log Sigma pi: -8.3062e+00 XAragonite: 9.9642e-01 -XStrontianite: 3.5766e-03 -XCa: 9.2927e-01 -XSr: 7.0725e-02 +XStrontianite: 3.5810e-03 +XCa: 9.2920e-01 +XSr: 7.0800e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1348,9 +1348,9 @@ Reaction step number: 78 SrCO3 added: 7.8000e-04 Log Sigma pi: -8.3059e+00 XAragonite: 9.9637e-01 -XStrontianite: 3.6283e-03 -XCa: 9.2838e-01 -XSr: 7.1618e-02 +XStrontianite: 3.6328e-03 +XCa: 9.2831e-01 +XSr: 7.1693e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1361,9 +1361,9 @@ Reaction step number: 79 SrCO3 added: 7.9000e-04 Log Sigma pi: -8.3055e+00 XAragonite: 9.9632e-01 -XStrontianite: 3.6802e-03 -XCa: 9.2749e-01 -XSr: 7.2510e-02 +XStrontianite: 3.6848e-03 +XCa: 9.2741e-01 +XSr: 7.2586e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1373,10 +1373,10 @@ Simulation number: 4 Reaction step number: 80 SrCO3 added: 8.0000e-04 Log Sigma pi: -8.3051e+00 -XAragonite: 9.9627e-01 -XStrontianite: 3.7323e-03 -XCa: 9.2660e-01 -XSr: 7.3401e-02 +XAragonite: 9.9626e-01 +XStrontianite: 3.7369e-03 +XCa: 9.2652e-01 +XSr: 7.3478e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1386,10 +1386,10 @@ Simulation number: 4 Reaction step number: 81 SrCO3 added: 8.1000e-04 Log Sigma pi: -8.3047e+00 -XAragonite: 9.9622e-01 -XStrontianite: 3.7845e-03 -XCa: 9.2571e-01 -XSr: 7.4291e-02 +XAragonite: 9.9621e-01 +XStrontianite: 3.7891e-03 +XCa: 9.2563e-01 +XSr: 7.4370e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1400,9 +1400,9 @@ Reaction step number: 82 SrCO3 added: 8.2000e-04 Log Sigma pi: -8.3043e+00 XAragonite: 9.9616e-01 -XStrontianite: 3.8368e-03 -XCa: 9.2482e-01 -XSr: 7.5181e-02 +XStrontianite: 3.8416e-03 +XCa: 9.2474e-01 +XSr: 7.5261e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1413,9 +1413,9 @@ Reaction step number: 83 SrCO3 added: 8.3000e-04 Log Sigma pi: -8.3039e+00 XAragonite: 9.9611e-01 -XStrontianite: 3.8893e-03 -XCa: 9.2393e-01 -XSr: 7.6070e-02 +XStrontianite: 3.8942e-03 +XCa: 9.2385e-01 +XSr: 7.6151e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1424,11 +1424,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 84 SrCO3 added: 8.4000e-04 -Log Sigma pi: -8.3036e+00 -XAragonite: 9.9606e-01 -XStrontianite: 3.9420e-03 -XCa: 9.2304e-01 -XSr: 7.6959e-02 +Log Sigma pi: -8.3035e+00 +XAragonite: 9.9605e-01 +XStrontianite: 3.9469e-03 +XCa: 9.2296e-01 +XSr: 7.7040e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1437,11 +1437,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 85 SrCO3 added: 8.5000e-04 -Log Sigma pi: -8.3032e+00 -XAragonite: 9.9601e-01 -XStrontianite: 3.9948e-03 -XCa: 9.2215e-01 -XSr: 7.7847e-02 +Log Sigma pi: -8.3031e+00 +XAragonite: 9.9600e-01 +XStrontianite: 3.9998e-03 +XCa: 9.2207e-01 +XSr: 7.7929e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1450,11 +1450,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 86 SrCO3 added: 8.6000e-04 -Log Sigma pi: -8.3028e+00 +Log Sigma pi: -8.3027e+00 XAragonite: 9.9595e-01 -XStrontianite: 4.0478e-03 -XCa: 9.2127e-01 -XSr: 7.8734e-02 +XStrontianite: 4.0528e-03 +XCa: 9.2118e-01 +XSr: 7.8817e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1464,10 +1464,10 @@ Simulation number: 4 Reaction step number: 87 SrCO3 added: 8.7000e-04 Log Sigma pi: -8.3024e+00 -XAragonite: 9.9590e-01 -XStrontianite: 4.1009e-03 -XCa: 9.2038e-01 -XSr: 7.9621e-02 +XAragonite: 9.9589e-01 +XStrontianite: 4.1060e-03 +XCa: 9.2030e-01 +XSr: 7.9704e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1477,10 +1477,10 @@ Simulation number: 4 Reaction step number: 88 SrCO3 added: 8.8000e-04 Log Sigma pi: -8.3020e+00 -XAragonite: 9.9585e-01 -XStrontianite: 4.1542e-03 -XCa: 9.1949e-01 -XSr: 8.0506e-02 +XAragonite: 9.9584e-01 +XStrontianite: 4.1594e-03 +XCa: 9.1941e-01 +XSr: 8.0591e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1491,9 +1491,9 @@ Reaction step number: 89 SrCO3 added: 8.9000e-04 Log Sigma pi: -8.3016e+00 XAragonite: 9.9579e-01 -XStrontianite: 4.2077e-03 -XCa: 9.1861e-01 -XSr: 8.1392e-02 +XStrontianite: 4.2130e-03 +XCa: 9.1852e-01 +XSr: 8.1477e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1503,10 +1503,10 @@ Simulation number: 4 Reaction step number: 90 SrCO3 added: 9.0000e-04 Log Sigma pi: -8.3012e+00 -XAragonite: 9.9574e-01 -XStrontianite: 4.2613e-03 -XCa: 9.1772e-01 -XSr: 8.2276e-02 +XAragonite: 9.9573e-01 +XStrontianite: 4.2666e-03 +XCa: 9.1764e-01 +XSr: 8.2363e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1517,9 +1517,9 @@ Reaction step number: 91 SrCO3 added: 9.1000e-04 Log Sigma pi: -8.3008e+00 XAragonite: 9.9568e-01 -XStrontianite: 4.3151e-03 -XCa: 9.1684e-01 -XSr: 8.3160e-02 +XStrontianite: 4.3205e-03 +XCa: 9.1675e-01 +XSr: 8.3248e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1530,9 +1530,9 @@ Reaction step number: 92 SrCO3 added: 9.2000e-04 Log Sigma pi: -8.3004e+00 XAragonite: 9.9563e-01 -XStrontianite: 4.3690e-03 -XCa: 9.1596e-01 -XSr: 8.4043e-02 +XStrontianite: 4.3745e-03 +XCa: 9.1587e-01 +XSr: 8.4132e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1541,11 +1541,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 93 SrCO3 added: 9.3000e-04 -Log Sigma pi: -8.3001e+00 -XAragonite: 9.9558e-01 -XStrontianite: 4.4231e-03 -XCa: 9.1507e-01 -XSr: 8.4926e-02 +Log Sigma pi: -8.3000e+00 +XAragonite: 9.9557e-01 +XStrontianite: 4.4287e-03 +XCa: 9.1498e-01 +XSr: 8.5015e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1554,11 +1554,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 94 SrCO3 added: 9.4000e-04 -Log Sigma pi: -8.2997e+00 +Log Sigma pi: -8.2996e+00 XAragonite: 9.9552e-01 -XStrontianite: 4.4774e-03 -XCa: 9.1419e-01 -XSr: 8.5808e-02 +XStrontianite: 4.4831e-03 +XCa: 9.1410e-01 +XSr: 8.5898e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1567,11 +1567,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 95 SrCO3 added: 9.5000e-04 -Log Sigma pi: -8.2993e+00 -XAragonite: 9.9547e-01 -XStrontianite: 4.5319e-03 -XCa: 9.1331e-01 -XSr: 8.6689e-02 +Log Sigma pi: -8.2992e+00 +XAragonite: 9.9546e-01 +XStrontianite: 4.5376e-03 +XCa: 9.1322e-01 +XSr: 8.6780e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1582,9 +1582,9 @@ Reaction step number: 96 SrCO3 added: 9.6000e-04 Log Sigma pi: -8.2989e+00 XAragonite: 9.9541e-01 -XStrontianite: 4.5865e-03 -XCa: 9.1243e-01 -XSr: 8.7570e-02 +XStrontianite: 4.5923e-03 +XCa: 9.1234e-01 +XSr: 8.7662e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1594,10 +1594,10 @@ Simulation number: 4 Reaction step number: 97 SrCO3 added: 9.7000e-04 Log Sigma pi: -8.2985e+00 -XAragonite: 9.9536e-01 -XStrontianite: 4.6412e-03 -XCa: 9.1155e-01 -XSr: 8.8449e-02 +XAragonite: 9.9535e-01 +XStrontianite: 4.6471e-03 +XCa: 9.1146e-01 +XSr: 8.8542e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1608,9 +1608,9 @@ Reaction step number: 98 SrCO3 added: 9.8000e-04 Log Sigma pi: -8.2981e+00 XAragonite: 9.9530e-01 -XStrontianite: 4.6962e-03 -XCa: 9.1067e-01 -XSr: 8.9329e-02 +XStrontianite: 4.7021e-03 +XCa: 9.1058e-01 +XSr: 8.9423e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1620,10 +1620,10 @@ Simulation number: 4 Reaction step number: 99 SrCO3 added: 9.9000e-04 Log Sigma pi: -8.2977e+00 -XAragonite: 9.9525e-01 -XStrontianite: 4.7513e-03 -XCa: 9.0979e-01 -XSr: 9.0207e-02 +XAragonite: 9.9524e-01 +XStrontianite: 4.7573e-03 +XCa: 9.0970e-01 +XSr: 9.0302e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1633,10 +1633,10 @@ Simulation number: 4 Reaction step number: 100 SrCO3 added: 1.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.9426e-01 -XStrontianite: 5.7398e-03 +XAragonite: 9.9256e-01 +XStrontianite: 7.4366e-03 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1646,10 +1646,10 @@ Simulation number: 4 Reaction step number: 101 SrCO3 added: 1.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.7912e-01 -XStrontianite: 2.0883e-02 +XAragonite: 9.7746e-01 +XStrontianite: 2.2543e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1659,10 +1659,10 @@ Simulation number: 4 Reaction step number: 102 SrCO3 added: 1.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.6443e-01 -XStrontianite: 3.5571e-02 +XAragonite: 9.6280e-01 +XStrontianite: 3.7196e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1672,10 +1672,10 @@ Simulation number: 4 Reaction step number: 103 SrCO3 added: 1.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.5017e-01 -XStrontianite: 4.9826e-02 +XAragonite: 9.4858e-01 +XStrontianite: 5.1416e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1685,10 +1685,10 @@ Simulation number: 4 Reaction step number: 104 SrCO3 added: 1.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.3633e-01 -XStrontianite: 6.3665e-02 +XAragonite: 9.3478e-01 +XStrontianite: 6.5223e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1698,10 +1698,10 @@ Simulation number: 4 Reaction step number: 105 SrCO3 added: 1.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.2289e-01 -XStrontianite: 7.7107e-02 +XAragonite: 9.2137e-01 +XStrontianite: 7.8633e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1711,10 +1711,10 @@ Simulation number: 4 Reaction step number: 106 SrCO3 added: 1.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 9.0983e-01 -XStrontianite: 9.0168e-02 +XAragonite: 9.0834e-01 +XStrontianite: 9.1664e-02 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1724,10 +1724,10 @@ Simulation number: 4 Reaction step number: 107 SrCO3 added: 1.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.9713e-01 -XStrontianite: 1.0287e-01 +XAragonite: 8.9567e-01 +XStrontianite: 1.0433e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1737,10 +1737,10 @@ Simulation number: 4 Reaction step number: 108 SrCO3 added: 1.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.8479e-01 -XStrontianite: 1.1521e-01 +XAragonite: 8.8335e-01 +XStrontianite: 1.1665e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1750,10 +1750,10 @@ Simulation number: 4 Reaction step number: 109 SrCO3 added: 1.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.7278e-01 -XStrontianite: 1.2722e-01 +XAragonite: 8.7137e-01 +XStrontianite: 1.2863e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1763,10 +1763,10 @@ Simulation number: 4 Reaction step number: 110 SrCO3 added: 1.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.6109e-01 -XStrontianite: 1.3891e-01 +XAragonite: 8.5970e-01 +XStrontianite: 1.4030e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1776,10 +1776,10 @@ Simulation number: 4 Reaction step number: 111 SrCO3 added: 1.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.4970e-01 -XStrontianite: 1.5030e-01 +XAragonite: 8.4835e-01 +XStrontianite: 1.5165e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1789,10 +1789,10 @@ Simulation number: 4 Reaction step number: 112 SrCO3 added: 1.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.3862e-01 -XStrontianite: 1.6138e-01 +XAragonite: 8.3729e-01 +XStrontianite: 1.6271e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1802,10 +1802,10 @@ Simulation number: 4 Reaction step number: 113 SrCO3 added: 1.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.2782e-01 -XStrontianite: 1.7218e-01 +XAragonite: 8.2651e-01 +XStrontianite: 1.7349e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1815,10 +1815,10 @@ Simulation number: 4 Reaction step number: 114 SrCO3 added: 1.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.1730e-01 -XStrontianite: 1.8270e-01 +XAragonite: 8.1601e-01 +XStrontianite: 1.8399e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1828,10 +1828,10 @@ Simulation number: 4 Reaction step number: 115 SrCO3 added: 1.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 8.0704e-01 -XStrontianite: 1.9296e-01 +XAragonite: 8.0577e-01 +XStrontianite: 1.9423e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1841,10 +1841,10 @@ Simulation number: 4 Reaction step number: 116 SrCO3 added: 1.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.9703e-01 -XStrontianite: 2.0297e-01 +XAragonite: 7.9579e-01 +XStrontianite: 2.0421e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1854,10 +1854,10 @@ Simulation number: 4 Reaction step number: 117 SrCO3 added: 1.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.8727e-01 -XStrontianite: 2.1273e-01 +XAragonite: 7.8605e-01 +XStrontianite: 2.1395e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1867,10 +1867,10 @@ Simulation number: 4 Reaction step number: 118 SrCO3 added: 1.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.7775e-01 -XStrontianite: 2.2225e-01 +XAragonite: 7.7654e-01 +XStrontianite: 2.2346e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1880,10 +1880,10 @@ Simulation number: 4 Reaction step number: 119 SrCO3 added: 1.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.6845e-01 -XStrontianite: 2.3155e-01 +XAragonite: 7.6727e-01 +XStrontianite: 2.3273e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1893,10 +1893,10 @@ Simulation number: 4 Reaction step number: 120 SrCO3 added: 1.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.5937e-01 -XStrontianite: 2.4063e-01 +XAragonite: 7.5821e-01 +XStrontianite: 2.4179e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1906,10 +1906,10 @@ Simulation number: 4 Reaction step number: 121 SrCO3 added: 1.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.5051e-01 -XStrontianite: 2.4949e-01 +XAragonite: 7.4936e-01 +XStrontianite: 2.5064e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1919,10 +1919,10 @@ Simulation number: 4 Reaction step number: 122 SrCO3 added: 1.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.4185e-01 -XStrontianite: 2.5815e-01 +XAragonite: 7.4072e-01 +XStrontianite: 2.5928e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1932,10 +1932,10 @@ Simulation number: 4 Reaction step number: 123 SrCO3 added: 1.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.3338e-01 -XStrontianite: 2.6662e-01 +XAragonite: 7.3227e-01 +XStrontianite: 2.6773e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1945,10 +1945,10 @@ Simulation number: 4 Reaction step number: 124 SrCO3 added: 1.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.2511e-01 -XStrontianite: 2.7489e-01 +XAragonite: 7.2402e-01 +XStrontianite: 2.7598e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1958,10 +1958,10 @@ Simulation number: 4 Reaction step number: 125 SrCO3 added: 1.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.1702e-01 -XStrontianite: 2.8298e-01 +XAragonite: 7.1595e-01 +XStrontianite: 2.8405e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1971,10 +1971,10 @@ Simulation number: 4 Reaction step number: 126 SrCO3 added: 1.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0911e-01 -XStrontianite: 2.9089e-01 +XAragonite: 7.0806e-01 +XStrontianite: 2.9194e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1984,10 +1984,10 @@ Simulation number: 4 Reaction step number: 127 SrCO3 added: 1.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 7.0138e-01 -XStrontianite: 2.9862e-01 +XAragonite: 7.0033e-01 +XStrontianite: 2.9967e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -1997,10 +1997,10 @@ Simulation number: 4 Reaction step number: 128 SrCO3 added: 1.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.9381e-01 -XStrontianite: 3.0619e-01 +XAragonite: 6.9278e-01 +XStrontianite: 3.0722e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2010,10 +2010,10 @@ Simulation number: 4 Reaction step number: 129 SrCO3 added: 1.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.8640e-01 -XStrontianite: 3.1360e-01 +XAragonite: 6.8539e-01 +XStrontianite: 3.1461e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2023,10 +2023,10 @@ Simulation number: 4 Reaction step number: 130 SrCO3 added: 1.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7915e-01 -XStrontianite: 3.2085e-01 +XAragonite: 6.7815e-01 +XStrontianite: 3.2185e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2036,10 +2036,10 @@ Simulation number: 4 Reaction step number: 131 SrCO3 added: 1.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.7205e-01 -XStrontianite: 3.2795e-01 +XAragonite: 6.7106e-01 +XStrontianite: 3.2894e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2049,10 +2049,10 @@ Simulation number: 4 Reaction step number: 132 SrCO3 added: 1.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.6510e-01 -XStrontianite: 3.3490e-01 +XAragonite: 6.6413e-01 +XStrontianite: 3.3587e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2062,10 +2062,10 @@ Simulation number: 4 Reaction step number: 133 SrCO3 added: 1.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5829e-01 -XStrontianite: 3.4171e-01 +XAragonite: 6.5733e-01 +XStrontianite: 3.4267e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2075,10 +2075,10 @@ Simulation number: 4 Reaction step number: 134 SrCO3 added: 1.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.5161e-01 -XStrontianite: 3.4839e-01 +XAragonite: 6.5067e-01 +XStrontianite: 3.4933e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2088,10 +2088,10 @@ Simulation number: 4 Reaction step number: 135 SrCO3 added: 1.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.4508e-01 -XStrontianite: 3.5492e-01 +XAragonite: 6.4414e-01 +XStrontianite: 3.5586e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2101,10 +2101,10 @@ Simulation number: 4 Reaction step number: 136 SrCO3 added: 1.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3867e-01 -XStrontianite: 3.6133e-01 +XAragonite: 6.3775e-01 +XStrontianite: 3.6225e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2114,10 +2114,10 @@ Simulation number: 4 Reaction step number: 137 SrCO3 added: 1.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.3238e-01 -XStrontianite: 3.6762e-01 +XAragonite: 6.3148e-01 +XStrontianite: 3.6852e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2127,10 +2127,10 @@ Simulation number: 4 Reaction step number: 138 SrCO3 added: 1.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2622e-01 -XStrontianite: 3.7378e-01 +XAragonite: 6.2533e-01 +XStrontianite: 3.7467e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2140,10 +2140,10 @@ Simulation number: 4 Reaction step number: 139 SrCO3 added: 1.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.2018e-01 -XStrontianite: 3.7982e-01 +XAragonite: 6.1930e-01 +XStrontianite: 3.8070e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2153,10 +2153,10 @@ Simulation number: 4 Reaction step number: 140 SrCO3 added: 1.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.1426e-01 -XStrontianite: 3.8574e-01 +XAragonite: 6.1338e-01 +XStrontianite: 3.8662e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2166,10 +2166,10 @@ Simulation number: 4 Reaction step number: 141 SrCO3 added: 1.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0844e-01 -XStrontianite: 3.9156e-01 +XAragonite: 6.0758e-01 +XStrontianite: 3.9242e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2179,10 +2179,10 @@ Simulation number: 4 Reaction step number: 142 SrCO3 added: 1.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 6.0274e-01 -XStrontianite: 3.9726e-01 +XAragonite: 6.0189e-01 +XStrontianite: 3.9811e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2192,10 +2192,10 @@ Simulation number: 4 Reaction step number: 143 SrCO3 added: 1.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9714e-01 -XStrontianite: 4.0286e-01 +XAragonite: 5.9630e-01 +XStrontianite: 4.0370e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2205,10 +2205,10 @@ Simulation number: 4 Reaction step number: 144 SrCO3 added: 1.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.9164e-01 -XStrontianite: 4.0836e-01 +XAragonite: 5.9081e-01 +XStrontianite: 4.0919e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2218,10 +2218,10 @@ Simulation number: 4 Reaction step number: 145 SrCO3 added: 1.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8625e-01 -XStrontianite: 4.1375e-01 +XAragonite: 5.8543e-01 +XStrontianite: 4.1457e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2231,10 +2231,10 @@ Simulation number: 4 Reaction step number: 146 SrCO3 added: 1.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.8095e-01 -XStrontianite: 4.1905e-01 +XAragonite: 5.8014e-01 +XStrontianite: 4.1986e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2244,10 +2244,10 @@ Simulation number: 4 Reaction step number: 147 SrCO3 added: 1.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7575e-01 -XStrontianite: 4.2425e-01 +XAragonite: 5.7495e-01 +XStrontianite: 4.2505e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2257,10 +2257,10 @@ Simulation number: 4 Reaction step number: 148 SrCO3 added: 1.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.7064e-01 -XStrontianite: 4.2936e-01 +XAragonite: 5.6984e-01 +XStrontianite: 4.3016e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2270,10 +2270,10 @@ Simulation number: 4 Reaction step number: 149 SrCO3 added: 1.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6562e-01 -XStrontianite: 4.3438e-01 +XAragonite: 5.6483e-01 +XStrontianite: 4.3517e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2283,10 +2283,10 @@ Simulation number: 4 Reaction step number: 150 SrCO3 added: 1.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.6068e-01 -XStrontianite: 4.3932e-01 +XAragonite: 5.5991e-01 +XStrontianite: 4.4009e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2296,10 +2296,10 @@ Simulation number: 4 Reaction step number: 151 SrCO3 added: 1.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5584e-01 -XStrontianite: 4.4416e-01 +XAragonite: 5.5507e-01 +XStrontianite: 4.4493e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2309,10 +2309,10 @@ Simulation number: 4 Reaction step number: 152 SrCO3 added: 1.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.5107e-01 -XStrontianite: 4.4893e-01 +XAragonite: 5.5031e-01 +XStrontianite: 4.4969e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2322,10 +2322,10 @@ Simulation number: 4 Reaction step number: 153 SrCO3 added: 1.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4639e-01 -XStrontianite: 4.5361e-01 +XAragonite: 5.4564e-01 +XStrontianite: 4.5436e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2335,10 +2335,10 @@ Simulation number: 4 Reaction step number: 154 SrCO3 added: 1.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.4178e-01 -XStrontianite: 4.5822e-01 +XAragonite: 5.4104e-01 +XStrontianite: 4.5896e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2348,10 +2348,10 @@ Simulation number: 4 Reaction step number: 155 SrCO3 added: 1.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3726e-01 -XStrontianite: 4.6274e-01 +XAragonite: 5.3652e-01 +XStrontianite: 4.6348e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2361,10 +2361,10 @@ Simulation number: 4 Reaction step number: 156 SrCO3 added: 1.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.3280e-01 -XStrontianite: 4.6720e-01 +XAragonite: 5.3208e-01 +XStrontianite: 4.6792e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2374,10 +2374,10 @@ Simulation number: 4 Reaction step number: 157 SrCO3 added: 1.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2842e-01 -XStrontianite: 4.7158e-01 +XAragonite: 5.2771e-01 +XStrontianite: 4.7229e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2387,10 +2387,10 @@ Simulation number: 4 Reaction step number: 158 SrCO3 added: 1.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.2412e-01 -XStrontianite: 4.7588e-01 +XAragonite: 5.2340e-01 +XStrontianite: 4.7660e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2400,10 +2400,10 @@ Simulation number: 4 Reaction step number: 159 SrCO3 added: 1.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1988e-01 -XStrontianite: 4.8012e-01 +XAragonite: 5.1917e-01 +XStrontianite: 4.8083e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2413,10 +2413,10 @@ Simulation number: 4 Reaction step number: 160 SrCO3 added: 1.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1571e-01 -XStrontianite: 4.8429e-01 +XAragonite: 5.1501e-01 +XStrontianite: 4.8499e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2426,10 +2426,10 @@ Simulation number: 4 Reaction step number: 161 SrCO3 added: 1.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.1160e-01 -XStrontianite: 4.8840e-01 +XAragonite: 5.1091e-01 +XStrontianite: 4.8909e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2439,10 +2439,10 @@ Simulation number: 4 Reaction step number: 162 SrCO3 added: 1.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0756e-01 -XStrontianite: 4.9244e-01 +XAragonite: 5.0688e-01 +XStrontianite: 4.9312e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2452,10 +2452,10 @@ Simulation number: 4 Reaction step number: 163 SrCO3 added: 1.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 5.0359e-01 -XStrontianite: 4.9641e-01 +XAragonite: 5.0291e-01 +XStrontianite: 4.9709e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2465,10 +2465,10 @@ Simulation number: 4 Reaction step number: 164 SrCO3 added: 1.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9967e-01 -XStrontianite: 5.0033e-01 +XAragonite: 4.9900e-01 +XStrontianite: 5.0100e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2478,10 +2478,10 @@ Simulation number: 4 Reaction step number: 165 SrCO3 added: 1.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9582e-01 -XStrontianite: 5.0418e-01 +XAragonite: 4.9516e-01 +XStrontianite: 5.0484e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2491,10 +2491,10 @@ Simulation number: 4 Reaction step number: 166 SrCO3 added: 1.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.9202e-01 -XStrontianite: 5.0798e-01 +XAragonite: 4.9137e-01 +XStrontianite: 5.0863e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2504,10 +2504,10 @@ Simulation number: 4 Reaction step number: 167 SrCO3 added: 1.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8829e-01 -XStrontianite: 5.1171e-01 +XAragonite: 4.8764e-01 +XStrontianite: 5.1236e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2517,10 +2517,10 @@ Simulation number: 4 Reaction step number: 168 SrCO3 added: 1.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8461e-01 -XStrontianite: 5.1539e-01 +XAragonite: 4.8396e-01 +XStrontianite: 5.1604e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2530,10 +2530,10 @@ Simulation number: 4 Reaction step number: 169 SrCO3 added: 1.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.8098e-01 -XStrontianite: 5.1902e-01 +XAragonite: 4.8034e-01 +XStrontianite: 5.1966e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2543,10 +2543,10 @@ Simulation number: 4 Reaction step number: 170 SrCO3 added: 1.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7741e-01 -XStrontianite: 5.2259e-01 +XAragonite: 4.7678e-01 +XStrontianite: 5.2322e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2556,10 +2556,10 @@ Simulation number: 4 Reaction step number: 171 SrCO3 added: 1.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7389e-01 -XStrontianite: 5.2611e-01 +XAragonite: 4.7327e-01 +XStrontianite: 5.2673e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2569,10 +2569,10 @@ Simulation number: 4 Reaction step number: 172 SrCO3 added: 1.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.7042e-01 -XStrontianite: 5.2958e-01 +XAragonite: 4.6980e-01 +XStrontianite: 5.3020e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2582,10 +2582,10 @@ Simulation number: 4 Reaction step number: 173 SrCO3 added: 1.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6700e-01 -XStrontianite: 5.3300e-01 +XAragonite: 4.6639e-01 +XStrontianite: 5.3361e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2595,10 +2595,10 @@ Simulation number: 4 Reaction step number: 174 SrCO3 added: 1.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6364e-01 -XStrontianite: 5.3636e-01 +XAragonite: 4.6303e-01 +XStrontianite: 5.3697e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2608,10 +2608,10 @@ Simulation number: 4 Reaction step number: 175 SrCO3 added: 1.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.6032e-01 -XStrontianite: 5.3968e-01 +XAragonite: 4.5971e-01 +XStrontianite: 5.4029e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2621,10 +2621,10 @@ Simulation number: 4 Reaction step number: 176 SrCO3 added: 1.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5704e-01 -XStrontianite: 5.4296e-01 +XAragonite: 4.5645e-01 +XStrontianite: 5.4355e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2634,10 +2634,10 @@ Simulation number: 4 Reaction step number: 177 SrCO3 added: 1.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5382e-01 -XStrontianite: 5.4618e-01 +XAragonite: 4.5323e-01 +XStrontianite: 5.4677e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2647,10 +2647,10 @@ Simulation number: 4 Reaction step number: 178 SrCO3 added: 1.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.5064e-01 -XStrontianite: 5.4936e-01 +XAragonite: 4.5005e-01 +XStrontianite: 5.4995e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2660,10 +2660,10 @@ Simulation number: 4 Reaction step number: 179 SrCO3 added: 1.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4750e-01 -XStrontianite: 5.5250e-01 +XAragonite: 4.4692e-01 +XStrontianite: 5.5308e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2673,10 +2673,10 @@ Simulation number: 4 Reaction step number: 180 SrCO3 added: 1.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4441e-01 -XStrontianite: 5.5559e-01 +XAragonite: 4.4383e-01 +XStrontianite: 5.5617e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2686,10 +2686,10 @@ Simulation number: 4 Reaction step number: 181 SrCO3 added: 1.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.4136e-01 -XStrontianite: 5.5864e-01 +XAragonite: 4.4078e-01 +XStrontianite: 5.5922e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2699,10 +2699,10 @@ Simulation number: 4 Reaction step number: 182 SrCO3 added: 1.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3835e-01 -XStrontianite: 5.6165e-01 +XAragonite: 4.3778e-01 +XStrontianite: 5.6222e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2712,10 +2712,10 @@ Simulation number: 4 Reaction step number: 183 SrCO3 added: 1.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3538e-01 -XStrontianite: 5.6462e-01 +XAragonite: 4.3482e-01 +XStrontianite: 5.6518e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2725,10 +2725,10 @@ Simulation number: 4 Reaction step number: 184 SrCO3 added: 1.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.3245e-01 -XStrontianite: 5.6755e-01 +XAragonite: 4.3189e-01 +XStrontianite: 5.6811e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2738,10 +2738,10 @@ Simulation number: 4 Reaction step number: 185 SrCO3 added: 1.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2956e-01 -XStrontianite: 5.7044e-01 +XAragonite: 4.2901e-01 +XStrontianite: 5.7099e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2751,10 +2751,10 @@ Simulation number: 4 Reaction step number: 186 SrCO3 added: 1.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2671e-01 -XStrontianite: 5.7329e-01 +XAragonite: 4.2616e-01 +XStrontianite: 5.7384e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2764,10 +2764,10 @@ Simulation number: 4 Reaction step number: 187 SrCO3 added: 1.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2389e-01 -XStrontianite: 5.7611e-01 +XAragonite: 4.2335e-01 +XStrontianite: 5.7665e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2777,10 +2777,10 @@ Simulation number: 4 Reaction step number: 188 SrCO3 added: 1.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.2112e-01 -XStrontianite: 5.7888e-01 +XAragonite: 4.2058e-01 +XStrontianite: 5.7942e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2790,10 +2790,10 @@ Simulation number: 4 Reaction step number: 189 SrCO3 added: 1.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1838e-01 -XStrontianite: 5.8162e-01 +XAragonite: 4.1784e-01 +XStrontianite: 5.8216e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2803,10 +2803,10 @@ Simulation number: 4 Reaction step number: 190 SrCO3 added: 1.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1567e-01 -XStrontianite: 5.8433e-01 +XAragonite: 4.1514e-01 +XStrontianite: 5.8486e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2816,10 +2816,10 @@ Simulation number: 4 Reaction step number: 191 SrCO3 added: 1.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1300e-01 -XStrontianite: 5.8700e-01 +XAragonite: 4.1248e-01 +XStrontianite: 5.8752e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2829,10 +2829,10 @@ Simulation number: 4 Reaction step number: 192 SrCO3 added: 1.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.1037e-01 -XStrontianite: 5.8963e-01 +XAragonite: 4.0984e-01 +XStrontianite: 5.9016e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2842,10 +2842,10 @@ Simulation number: 4 Reaction step number: 193 SrCO3 added: 1.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0776e-01 -XStrontianite: 5.9224e-01 +XAragonite: 4.0724e-01 +XStrontianite: 5.9276e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2855,10 +2855,10 @@ Simulation number: 4 Reaction step number: 194 SrCO3 added: 1.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0519e-01 -XStrontianite: 5.9481e-01 +XAragonite: 4.0468e-01 +XStrontianite: 5.9532e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2868,10 +2868,10 @@ Simulation number: 4 Reaction step number: 195 SrCO3 added: 1.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0265e-01 -XStrontianite: 5.9735e-01 +XAragonite: 4.0214e-01 +XStrontianite: 5.9786e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2881,10 +2881,10 @@ Simulation number: 4 Reaction step number: 196 SrCO3 added: 1.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 4.0015e-01 -XStrontianite: 5.9985e-01 +XAragonite: 3.9964e-01 +XStrontianite: 6.0036e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2894,10 +2894,10 @@ Simulation number: 4 Reaction step number: 197 SrCO3 added: 1.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9767e-01 -XStrontianite: 6.0233e-01 +XAragonite: 3.9717e-01 +XStrontianite: 6.0283e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2907,10 +2907,10 @@ Simulation number: 4 Reaction step number: 198 SrCO3 added: 1.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9523e-01 -XStrontianite: 6.0477e-01 +XAragonite: 3.9473e-01 +XStrontianite: 6.0527e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2920,10 +2920,10 @@ Simulation number: 4 Reaction step number: 199 SrCO3 added: 1.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9281e-01 -XStrontianite: 6.0719e-01 +XAragonite: 3.9232e-01 +XStrontianite: 6.0768e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2933,10 +2933,10 @@ Simulation number: 4 Reaction step number: 200 SrCO3 added: 2.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.9043e-01 -XStrontianite: 6.0957e-01 +XAragonite: 3.8994e-01 +XStrontianite: 6.1006e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2946,10 +2946,10 @@ Simulation number: 4 Reaction step number: 201 SrCO3 added: 2.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8807e-01 -XStrontianite: 6.1193e-01 +XAragonite: 3.8758e-01 +XStrontianite: 6.1242e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2959,10 +2959,10 @@ Simulation number: 4 Reaction step number: 202 SrCO3 added: 2.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8574e-01 -XStrontianite: 6.1426e-01 +XAragonite: 3.8526e-01 +XStrontianite: 6.1474e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2972,10 +2972,10 @@ Simulation number: 4 Reaction step number: 203 SrCO3 added: 2.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8344e-01 -XStrontianite: 6.1656e-01 +XAragonite: 3.8296e-01 +XStrontianite: 6.1704e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2985,10 +2985,10 @@ Simulation number: 4 Reaction step number: 204 SrCO3 added: 2.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.8117e-01 -XStrontianite: 6.1883e-01 +XAragonite: 3.8069e-01 +XStrontianite: 6.1931e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -2998,10 +2998,10 @@ Simulation number: 4 Reaction step number: 205 SrCO3 added: 2.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7892e-01 -XStrontianite: 6.2108e-01 +XAragonite: 3.7845e-01 +XStrontianite: 6.2155e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3011,10 +3011,10 @@ Simulation number: 4 Reaction step number: 206 SrCO3 added: 2.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7670e-01 -XStrontianite: 6.2330e-01 +XAragonite: 3.7623e-01 +XStrontianite: 6.2377e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3024,10 +3024,10 @@ Simulation number: 4 Reaction step number: 207 SrCO3 added: 2.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7451e-01 -XStrontianite: 6.2549e-01 +XAragonite: 3.7404e-01 +XStrontianite: 6.2596e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3037,10 +3037,10 @@ Simulation number: 4 Reaction step number: 208 SrCO3 added: 2.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7234e-01 -XStrontianite: 6.2766e-01 +XAragonite: 3.7187e-01 +XStrontianite: 6.2813e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3050,10 +3050,10 @@ Simulation number: 4 Reaction step number: 209 SrCO3 added: 2.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.7019e-01 -XStrontianite: 6.2981e-01 +XAragonite: 3.6973e-01 +XStrontianite: 6.3027e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3063,10 +3063,10 @@ Simulation number: 4 Reaction step number: 210 SrCO3 added: 2.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6807e-01 -XStrontianite: 6.3193e-01 +XAragonite: 3.6762e-01 +XStrontianite: 6.3238e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3076,10 +3076,10 @@ Simulation number: 4 Reaction step number: 211 SrCO3 added: 2.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6598e-01 -XStrontianite: 6.3402e-01 +XAragonite: 3.6553e-01 +XStrontianite: 6.3447e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3089,10 +3089,10 @@ Simulation number: 4 Reaction step number: 212 SrCO3 added: 2.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6391e-01 -XStrontianite: 6.3609e-01 +XAragonite: 3.6346e-01 +XStrontianite: 6.3654e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3102,10 +3102,10 @@ Simulation number: 4 Reaction step number: 213 SrCO3 added: 2.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.6186e-01 -XStrontianite: 6.3814e-01 +XAragonite: 3.6141e-01 +XStrontianite: 6.3859e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3115,10 +3115,10 @@ Simulation number: 4 Reaction step number: 214 SrCO3 added: 2.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5983e-01 -XStrontianite: 6.4017e-01 +XAragonite: 3.5939e-01 +XStrontianite: 6.4061e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3128,10 +3128,10 @@ Simulation number: 4 Reaction step number: 215 SrCO3 added: 2.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5783e-01 -XStrontianite: 6.4217e-01 +XAragonite: 3.5739e-01 +XStrontianite: 6.4261e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3141,10 +3141,10 @@ Simulation number: 4 Reaction step number: 216 SrCO3 added: 2.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5585e-01 -XStrontianite: 6.4415e-01 +XAragonite: 3.5541e-01 +XStrontianite: 6.4459e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3154,10 +3154,10 @@ Simulation number: 4 Reaction step number: 217 SrCO3 added: 2.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5389e-01 -XStrontianite: 6.4611e-01 +XAragonite: 3.5346e-01 +XStrontianite: 6.4654e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3167,10 +3167,10 @@ Simulation number: 4 Reaction step number: 218 SrCO3 added: 2.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5195e-01 -XStrontianite: 6.4805e-01 +XAragonite: 3.5152e-01 +XStrontianite: 6.4848e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3180,10 +3180,10 @@ Simulation number: 4 Reaction step number: 219 SrCO3 added: 2.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.5004e-01 -XStrontianite: 6.4996e-01 +XAragonite: 3.4961e-01 +XStrontianite: 6.5039e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3193,10 +3193,10 @@ Simulation number: 4 Reaction step number: 220 SrCO3 added: 2.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4814e-01 -XStrontianite: 6.5186e-01 +XAragonite: 3.4771e-01 +XStrontianite: 6.5229e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3206,10 +3206,10 @@ Simulation number: 4 Reaction step number: 221 SrCO3 added: 2.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4627e-01 -XStrontianite: 6.5373e-01 +XAragonite: 3.4584e-01 +XStrontianite: 6.5416e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3219,10 +3219,10 @@ Simulation number: 4 Reaction step number: 222 SrCO3 added: 2.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4441e-01 -XStrontianite: 6.5559e-01 +XAragonite: 3.4399e-01 +XStrontianite: 6.5601e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3232,10 +3232,10 @@ Simulation number: 4 Reaction step number: 223 SrCO3 added: 2.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4258e-01 -XStrontianite: 6.5742e-01 +XAragonite: 3.4216e-01 +XStrontianite: 6.5784e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3245,10 +3245,10 @@ Simulation number: 4 Reaction step number: 224 SrCO3 added: 2.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.4076e-01 -XStrontianite: 6.5924e-01 +XAragonite: 3.4034e-01 +XStrontianite: 6.5966e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3258,10 +3258,10 @@ Simulation number: 4 Reaction step number: 225 SrCO3 added: 2.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3896e-01 -XStrontianite: 6.6104e-01 +XAragonite: 3.3855e-01 +XStrontianite: 6.6145e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3271,10 +3271,10 @@ Simulation number: 4 Reaction step number: 226 SrCO3 added: 2.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3718e-01 -XStrontianite: 6.6282e-01 +XAragonite: 3.3677e-01 +XStrontianite: 6.6323e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3284,10 +3284,10 @@ Simulation number: 4 Reaction step number: 227 SrCO3 added: 2.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3543e-01 -XStrontianite: 6.6457e-01 +XAragonite: 3.3502e-01 +XStrontianite: 6.6498e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3297,10 +3297,10 @@ Simulation number: 4 Reaction step number: 228 SrCO3 added: 2.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3368e-01 -XStrontianite: 6.6632e-01 +XAragonite: 3.3328e-01 +XStrontianite: 6.6672e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3310,10 +3310,10 @@ Simulation number: 4 Reaction step number: 229 SrCO3 added: 2.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3196e-01 -XStrontianite: 6.6804e-01 +XAragonite: 3.3156e-01 +XStrontianite: 6.6844e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3323,10 +3323,10 @@ Simulation number: 4 Reaction step number: 230 SrCO3 added: 2.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.3026e-01 -XStrontianite: 6.6974e-01 +XAragonite: 3.2986e-01 +XStrontianite: 6.7014e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3336,10 +3336,10 @@ Simulation number: 4 Reaction step number: 231 SrCO3 added: 2.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2857e-01 -XStrontianite: 6.7143e-01 +XAragonite: 3.2817e-01 +XStrontianite: 6.7183e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3349,10 +3349,10 @@ Simulation number: 4 Reaction step number: 232 SrCO3 added: 2.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2690e-01 -XStrontianite: 6.7310e-01 +XAragonite: 3.2650e-01 +XStrontianite: 6.7350e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3362,10 +3362,10 @@ Simulation number: 4 Reaction step number: 233 SrCO3 added: 2.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2524e-01 -XStrontianite: 6.7476e-01 +XAragonite: 3.2485e-01 +XStrontianite: 6.7515e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3375,10 +3375,10 @@ Simulation number: 4 Reaction step number: 234 SrCO3 added: 2.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2361e-01 -XStrontianite: 6.7639e-01 +XAragonite: 3.2322e-01 +XStrontianite: 6.7678e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3388,10 +3388,10 @@ Simulation number: 4 Reaction step number: 235 SrCO3 added: 2.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2199e-01 -XStrontianite: 6.7801e-01 +XAragonite: 3.2160e-01 +XStrontianite: 6.7840e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3401,10 +3401,10 @@ Simulation number: 4 Reaction step number: 236 SrCO3 added: 2.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.2038e-01 -XStrontianite: 6.7962e-01 +XAragonite: 3.2000e-01 +XStrontianite: 6.8000e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3414,10 +3414,10 @@ Simulation number: 4 Reaction step number: 237 SrCO3 added: 2.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1879e-01 -XStrontianite: 6.8121e-01 +XAragonite: 3.1841e-01 +XStrontianite: 6.8159e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3427,10 +3427,10 @@ Simulation number: 4 Reaction step number: 238 SrCO3 added: 2.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1722e-01 -XStrontianite: 6.8278e-01 +XAragonite: 3.1684e-01 +XStrontianite: 6.8316e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3440,10 +3440,10 @@ Simulation number: 4 Reaction step number: 239 SrCO3 added: 2.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1566e-01 -XStrontianite: 6.8434e-01 +XAragonite: 3.1528e-01 +XStrontianite: 6.8472e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3453,10 +3453,10 @@ Simulation number: 4 Reaction step number: 240 SrCO3 added: 2.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1412e-01 -XStrontianite: 6.8588e-01 +XAragonite: 3.1374e-01 +XStrontianite: 6.8626e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3466,10 +3466,10 @@ Simulation number: 4 Reaction step number: 241 SrCO3 added: 2.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1259e-01 -XStrontianite: 6.8741e-01 +XAragonite: 3.1222e-01 +XStrontianite: 6.8778e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3479,10 +3479,10 @@ Simulation number: 4 Reaction step number: 242 SrCO3 added: 2.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.1108e-01 -XStrontianite: 6.8892e-01 +XAragonite: 3.1071e-01 +XStrontianite: 6.8929e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3492,10 +3492,10 @@ Simulation number: 4 Reaction step number: 243 SrCO3 added: 2.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0958e-01 -XStrontianite: 6.9042e-01 +XAragonite: 3.0921e-01 +XStrontianite: 6.9079e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3505,10 +3505,10 @@ Simulation number: 4 Reaction step number: 244 SrCO3 added: 2.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0810e-01 -XStrontianite: 6.9190e-01 +XAragonite: 3.0773e-01 +XStrontianite: 6.9227e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3518,10 +3518,10 @@ Simulation number: 4 Reaction step number: 245 SrCO3 added: 2.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0663e-01 -XStrontianite: 6.9337e-01 +XAragonite: 3.0626e-01 +XStrontianite: 6.9374e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3531,10 +3531,10 @@ Simulation number: 4 Reaction step number: 246 SrCO3 added: 2.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0517e-01 -XStrontianite: 6.9483e-01 +XAragonite: 3.0481e-01 +XStrontianite: 6.9519e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3544,10 +3544,10 @@ Simulation number: 4 Reaction step number: 247 SrCO3 added: 2.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0373e-01 -XStrontianite: 6.9627e-01 +XAragonite: 3.0337e-01 +XStrontianite: 6.9663e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3557,10 +3557,10 @@ Simulation number: 4 Reaction step number: 248 SrCO3 added: 2.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0230e-01 -XStrontianite: 6.9770e-01 +XAragonite: 3.0194e-01 +XStrontianite: 6.9806e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3570,10 +3570,10 @@ Simulation number: 4 Reaction step number: 249 SrCO3 added: 2.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 3.0089e-01 -XStrontianite: 6.9911e-01 +XAragonite: 3.0053e-01 +XStrontianite: 6.9947e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3583,10 +3583,10 @@ Simulation number: 4 Reaction step number: 250 SrCO3 added: 2.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9949e-01 -XStrontianite: 7.0051e-01 +XAragonite: 2.9913e-01 +XStrontianite: 7.0087e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3596,10 +3596,10 @@ Simulation number: 4 Reaction step number: 251 SrCO3 added: 2.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9810e-01 -XStrontianite: 7.0190e-01 +XAragonite: 2.9774e-01 +XStrontianite: 7.0226e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3609,10 +3609,10 @@ Simulation number: 4 Reaction step number: 252 SrCO3 added: 2.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9672e-01 -XStrontianite: 7.0328e-01 +XAragonite: 2.9637e-01 +XStrontianite: 7.0363e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3622,10 +3622,10 @@ Simulation number: 4 Reaction step number: 253 SrCO3 added: 2.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9536e-01 -XStrontianite: 7.0464e-01 +XAragonite: 2.9501e-01 +XStrontianite: 7.0499e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3635,10 +3635,10 @@ Simulation number: 4 Reaction step number: 254 SrCO3 added: 2.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9401e-01 -XStrontianite: 7.0599e-01 +XAragonite: 2.9366e-01 +XStrontianite: 7.0634e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3648,10 +3648,10 @@ Simulation number: 4 Reaction step number: 255 SrCO3 added: 2.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9267e-01 -XStrontianite: 7.0733e-01 +XAragonite: 2.9232e-01 +XStrontianite: 7.0768e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3661,10 +3661,10 @@ Simulation number: 4 Reaction step number: 256 SrCO3 added: 2.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9134e-01 -XStrontianite: 7.0866e-01 +XAragonite: 2.9100e-01 +XStrontianite: 7.0900e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3674,10 +3674,10 @@ Simulation number: 4 Reaction step number: 257 SrCO3 added: 2.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.9003e-01 -XStrontianite: 7.0997e-01 +XAragonite: 2.8969e-01 +XStrontianite: 7.1031e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3687,10 +3687,10 @@ Simulation number: 4 Reaction step number: 258 SrCO3 added: 2.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8873e-01 -XStrontianite: 7.1127e-01 +XAragonite: 2.8838e-01 +XStrontianite: 7.1162e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3700,10 +3700,10 @@ Simulation number: 4 Reaction step number: 259 SrCO3 added: 2.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8743e-01 -XStrontianite: 7.1257e-01 +XAragonite: 2.8710e-01 +XStrontianite: 7.1290e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3713,10 +3713,10 @@ Simulation number: 4 Reaction step number: 260 SrCO3 added: 2.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8615e-01 -XStrontianite: 7.1385e-01 +XAragonite: 2.8582e-01 +XStrontianite: 7.1418e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3726,10 +3726,10 @@ Simulation number: 4 Reaction step number: 261 SrCO3 added: 2.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8489e-01 -XStrontianite: 7.1511e-01 +XAragonite: 2.8455e-01 +XStrontianite: 7.1545e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3739,10 +3739,10 @@ Simulation number: 4 Reaction step number: 262 SrCO3 added: 2.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8363e-01 -XStrontianite: 7.1637e-01 +XAragonite: 2.8330e-01 +XStrontianite: 7.1670e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3752,10 +3752,10 @@ Simulation number: 4 Reaction step number: 263 SrCO3 added: 2.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8238e-01 -XStrontianite: 7.1762e-01 +XAragonite: 2.8205e-01 +XStrontianite: 7.1795e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3765,10 +3765,10 @@ Simulation number: 4 Reaction step number: 264 SrCO3 added: 2.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.8115e-01 -XStrontianite: 7.1885e-01 +XAragonite: 2.8082e-01 +XStrontianite: 7.1918e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3778,10 +3778,10 @@ Simulation number: 4 Reaction step number: 265 SrCO3 added: 2.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7992e-01 -XStrontianite: 7.2008e-01 +XAragonite: 2.7960e-01 +XStrontianite: 7.2040e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3791,10 +3791,10 @@ Simulation number: 4 Reaction step number: 266 SrCO3 added: 2.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7871e-01 -XStrontianite: 7.2129e-01 +XAragonite: 2.7838e-01 +XStrontianite: 7.2162e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3804,10 +3804,10 @@ Simulation number: 4 Reaction step number: 267 SrCO3 added: 2.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7751e-01 -XStrontianite: 7.2249e-01 +XAragonite: 2.7718e-01 +XStrontianite: 7.2282e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3817,10 +3817,10 @@ Simulation number: 4 Reaction step number: 268 SrCO3 added: 2.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7632e-01 -XStrontianite: 7.2368e-01 +XAragonite: 2.7599e-01 +XStrontianite: 7.2401e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3830,10 +3830,10 @@ Simulation number: 4 Reaction step number: 269 SrCO3 added: 2.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7513e-01 -XStrontianite: 7.2487e-01 +XAragonite: 2.7481e-01 +XStrontianite: 7.2519e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3843,10 +3843,10 @@ Simulation number: 4 Reaction step number: 270 SrCO3 added: 2.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7396e-01 -XStrontianite: 7.2604e-01 +XAragonite: 2.7364e-01 +XStrontianite: 7.2636e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3856,10 +3856,10 @@ Simulation number: 4 Reaction step number: 271 SrCO3 added: 2.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7280e-01 -XStrontianite: 7.2720e-01 +XAragonite: 2.7248e-01 +XStrontianite: 7.2752e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3869,10 +3869,10 @@ Simulation number: 4 Reaction step number: 272 SrCO3 added: 2.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7165e-01 -XStrontianite: 7.2835e-01 +XAragonite: 2.7133e-01 +XStrontianite: 7.2867e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3882,10 +3882,10 @@ Simulation number: 4 Reaction step number: 273 SrCO3 added: 2.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.7050e-01 -XStrontianite: 7.2950e-01 +XAragonite: 2.7019e-01 +XStrontianite: 7.2981e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3895,10 +3895,10 @@ Simulation number: 4 Reaction step number: 274 SrCO3 added: 2.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6937e-01 -XStrontianite: 7.3063e-01 +XAragonite: 2.6905e-01 +XStrontianite: 7.3095e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3908,10 +3908,10 @@ Simulation number: 4 Reaction step number: 275 SrCO3 added: 2.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6824e-01 -XStrontianite: 7.3176e-01 +XAragonite: 2.6793e-01 +XStrontianite: 7.3207e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3921,10 +3921,10 @@ Simulation number: 4 Reaction step number: 276 SrCO3 added: 2.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6713e-01 -XStrontianite: 7.3287e-01 +XAragonite: 2.6682e-01 +XStrontianite: 7.3318e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3934,10 +3934,10 @@ Simulation number: 4 Reaction step number: 277 SrCO3 added: 2.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6602e-01 -XStrontianite: 7.3398e-01 +XAragonite: 2.6572e-01 +XStrontianite: 7.3428e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3947,10 +3947,10 @@ Simulation number: 4 Reaction step number: 278 SrCO3 added: 2.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6493e-01 -XStrontianite: 7.3507e-01 +XAragonite: 2.6462e-01 +XStrontianite: 7.3538e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3960,10 +3960,10 @@ Simulation number: 4 Reaction step number: 279 SrCO3 added: 2.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6384e-01 -XStrontianite: 7.3616e-01 +XAragonite: 2.6353e-01 +XStrontianite: 7.3647e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3973,10 +3973,10 @@ Simulation number: 4 Reaction step number: 280 SrCO3 added: 2.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6276e-01 -XStrontianite: 7.3724e-01 +XAragonite: 2.6246e-01 +XStrontianite: 7.3754e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3986,10 +3986,10 @@ Simulation number: 4 Reaction step number: 281 SrCO3 added: 2.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6169e-01 -XStrontianite: 7.3831e-01 +XAragonite: 2.6139e-01 +XStrontianite: 7.3861e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -3999,10 +3999,10 @@ Simulation number: 4 Reaction step number: 282 SrCO3 added: 2.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.6063e-01 -XStrontianite: 7.3937e-01 +XAragonite: 2.6033e-01 +XStrontianite: 7.3967e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4012,10 +4012,10 @@ Simulation number: 4 Reaction step number: 283 SrCO3 added: 2.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5958e-01 -XStrontianite: 7.4042e-01 +XAragonite: 2.5928e-01 +XStrontianite: 7.4072e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4025,10 +4025,10 @@ Simulation number: 4 Reaction step number: 284 SrCO3 added: 2.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5854e-01 -XStrontianite: 7.4146e-01 +XAragonite: 2.5824e-01 +XStrontianite: 7.4176e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4038,10 +4038,10 @@ Simulation number: 4 Reaction step number: 285 SrCO3 added: 2.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5750e-01 -XStrontianite: 7.4250e-01 +XAragonite: 2.5720e-01 +XStrontianite: 7.4280e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4051,10 +4051,10 @@ Simulation number: 4 Reaction step number: 286 SrCO3 added: 2.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5647e-01 -XStrontianite: 7.4353e-01 +XAragonite: 2.5618e-01 +XStrontianite: 7.4382e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4064,10 +4064,10 @@ Simulation number: 4 Reaction step number: 287 SrCO3 added: 2.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5545e-01 -XStrontianite: 7.4455e-01 +XAragonite: 2.5516e-01 +XStrontianite: 7.4484e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4077,10 +4077,10 @@ Simulation number: 4 Reaction step number: 288 SrCO3 added: 2.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5444e-01 -XStrontianite: 7.4556e-01 +XAragonite: 2.5415e-01 +XStrontianite: 7.4585e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4090,10 +4090,10 @@ Simulation number: 4 Reaction step number: 289 SrCO3 added: 2.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5344e-01 -XStrontianite: 7.4656e-01 +XAragonite: 2.5315e-01 +XStrontianite: 7.4685e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4103,10 +4103,10 @@ Simulation number: 4 Reaction step number: 290 SrCO3 added: 2.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5244e-01 -XStrontianite: 7.4756e-01 +XAragonite: 2.5215e-01 +XStrontianite: 7.4785e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4116,10 +4116,10 @@ Simulation number: 4 Reaction step number: 291 SrCO3 added: 2.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5146e-01 -XStrontianite: 7.4854e-01 +XAragonite: 2.5117e-01 +XStrontianite: 7.4883e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4129,10 +4129,10 @@ Simulation number: 4 Reaction step number: 292 SrCO3 added: 2.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.5048e-01 -XStrontianite: 7.4952e-01 +XAragonite: 2.5019e-01 +XStrontianite: 7.4981e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4142,10 +4142,10 @@ Simulation number: 4 Reaction step number: 293 SrCO3 added: 2.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4951e-01 -XStrontianite: 7.5049e-01 +XAragonite: 2.4922e-01 +XStrontianite: 7.5078e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4155,10 +4155,10 @@ Simulation number: 4 Reaction step number: 294 SrCO3 added: 2.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4854e-01 -XStrontianite: 7.5146e-01 +XAragonite: 2.4825e-01 +XStrontianite: 7.5175e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4168,10 +4168,10 @@ Simulation number: 4 Reaction step number: 295 SrCO3 added: 2.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4758e-01 -XStrontianite: 7.5242e-01 +XAragonite: 2.4730e-01 +XStrontianite: 7.5270e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4181,10 +4181,10 @@ Simulation number: 4 Reaction step number: 296 SrCO3 added: 2.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4663e-01 -XStrontianite: 7.5337e-01 +XAragonite: 2.4635e-01 +XStrontianite: 7.5365e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4194,10 +4194,10 @@ Simulation number: 4 Reaction step number: 297 SrCO3 added: 2.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4569e-01 -XStrontianite: 7.5431e-01 +XAragonite: 2.4541e-01 +XStrontianite: 7.5459e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4207,10 +4207,10 @@ Simulation number: 4 Reaction step number: 298 SrCO3 added: 2.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4476e-01 -XStrontianite: 7.5524e-01 +XAragonite: 2.4447e-01 +XStrontianite: 7.5553e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4220,10 +4220,10 @@ Simulation number: 4 Reaction step number: 299 SrCO3 added: 2.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4383e-01 -XStrontianite: 7.5617e-01 +XAragonite: 2.4355e-01 +XStrontianite: 7.5645e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4233,10 +4233,10 @@ Simulation number: 4 Reaction step number: 300 SrCO3 added: 3.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4291e-01 -XStrontianite: 7.5709e-01 +XAragonite: 2.4263e-01 +XStrontianite: 7.5737e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4246,10 +4246,10 @@ Simulation number: 4 Reaction step number: 301 SrCO3 added: 3.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4199e-01 -XStrontianite: 7.5801e-01 +XAragonite: 2.4171e-01 +XStrontianite: 7.5829e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4259,10 +4259,10 @@ Simulation number: 4 Reaction step number: 302 SrCO3 added: 3.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4108e-01 -XStrontianite: 7.5892e-01 +XAragonite: 2.4081e-01 +XStrontianite: 7.5919e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4272,10 +4272,10 @@ Simulation number: 4 Reaction step number: 303 SrCO3 added: 3.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.4018e-01 -XStrontianite: 7.5982e-01 +XAragonite: 2.3991e-01 +XStrontianite: 7.6009e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4285,10 +4285,10 @@ Simulation number: 4 Reaction step number: 304 SrCO3 added: 3.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3929e-01 -XStrontianite: 7.6071e-01 +XAragonite: 2.3902e-01 +XStrontianite: 7.6098e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4298,10 +4298,10 @@ Simulation number: 4 Reaction step number: 305 SrCO3 added: 3.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3840e-01 -XStrontianite: 7.6160e-01 +XAragonite: 2.3813e-01 +XStrontianite: 7.6187e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4311,10 +4311,10 @@ Simulation number: 4 Reaction step number: 306 SrCO3 added: 3.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3752e-01 -XStrontianite: 7.6248e-01 +XAragonite: 2.3725e-01 +XStrontianite: 7.6275e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4324,10 +4324,10 @@ Simulation number: 4 Reaction step number: 307 SrCO3 added: 3.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3665e-01 -XStrontianite: 7.6335e-01 +XAragonite: 2.3638e-01 +XStrontianite: 7.6362e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4337,10 +4337,10 @@ Simulation number: 4 Reaction step number: 308 SrCO3 added: 3.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3578e-01 -XStrontianite: 7.6422e-01 +XAragonite: 2.3551e-01 +XStrontianite: 7.6449e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4350,10 +4350,10 @@ Simulation number: 4 Reaction step number: 309 SrCO3 added: 3.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3492e-01 -XStrontianite: 7.6508e-01 +XAragonite: 2.3465e-01 +XStrontianite: 7.6535e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4363,10 +4363,10 @@ Simulation number: 4 Reaction step number: 310 SrCO3 added: 3.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3406e-01 -XStrontianite: 7.6594e-01 +XAragonite: 2.3380e-01 +XStrontianite: 7.6620e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4376,10 +4376,10 @@ Simulation number: 4 Reaction step number: 311 SrCO3 added: 3.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3321e-01 -XStrontianite: 7.6679e-01 +XAragonite: 2.3295e-01 +XStrontianite: 7.6705e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4389,10 +4389,10 @@ Simulation number: 4 Reaction step number: 312 SrCO3 added: 3.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3237e-01 -XStrontianite: 7.6763e-01 +XAragonite: 2.3211e-01 +XStrontianite: 7.6789e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4402,10 +4402,10 @@ Simulation number: 4 Reaction step number: 313 SrCO3 added: 3.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3153e-01 -XStrontianite: 7.6847e-01 +XAragonite: 2.3127e-01 +XStrontianite: 7.6873e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4415,10 +4415,10 @@ Simulation number: 4 Reaction step number: 314 SrCO3 added: 3.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.3070e-01 -XStrontianite: 7.6930e-01 +XAragonite: 2.3044e-01 +XStrontianite: 7.6956e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4428,10 +4428,10 @@ Simulation number: 4 Reaction step number: 315 SrCO3 added: 3.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2988e-01 -XStrontianite: 7.7012e-01 +XAragonite: 2.2962e-01 +XStrontianite: 7.7038e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4441,10 +4441,10 @@ Simulation number: 4 Reaction step number: 316 SrCO3 added: 3.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2906e-01 -XStrontianite: 7.7094e-01 +XAragonite: 2.2880e-01 +XStrontianite: 7.7120e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4454,10 +4454,10 @@ Simulation number: 4 Reaction step number: 317 SrCO3 added: 3.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2824e-01 -XStrontianite: 7.7176e-01 +XAragonite: 2.2799e-01 +XStrontianite: 7.7201e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4467,10 +4467,10 @@ Simulation number: 4 Reaction step number: 318 SrCO3 added: 3.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2744e-01 -XStrontianite: 7.7256e-01 +XAragonite: 2.2718e-01 +XStrontianite: 7.7282e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4480,10 +4480,10 @@ Simulation number: 4 Reaction step number: 319 SrCO3 added: 3.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2664e-01 -XStrontianite: 7.7336e-01 +XAragonite: 2.2638e-01 +XStrontianite: 7.7362e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4493,10 +4493,10 @@ Simulation number: 4 Reaction step number: 320 SrCO3 added: 3.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2584e-01 -XStrontianite: 7.7416e-01 +XAragonite: 2.2558e-01 +XStrontianite: 7.7442e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4506,10 +4506,10 @@ Simulation number: 4 Reaction step number: 321 SrCO3 added: 3.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2505e-01 -XStrontianite: 7.7495e-01 +XAragonite: 2.2479e-01 +XStrontianite: 7.7521e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4519,10 +4519,10 @@ Simulation number: 4 Reaction step number: 322 SrCO3 added: 3.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2426e-01 -XStrontianite: 7.7574e-01 +XAragonite: 2.2401e-01 +XStrontianite: 7.7599e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4532,10 +4532,10 @@ Simulation number: 4 Reaction step number: 323 SrCO3 added: 3.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2348e-01 -XStrontianite: 7.7652e-01 +XAragonite: 2.2323e-01 +XStrontianite: 7.7677e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4545,10 +4545,10 @@ Simulation number: 4 Reaction step number: 324 SrCO3 added: 3.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2271e-01 -XStrontianite: 7.7729e-01 +XAragonite: 2.2246e-01 +XStrontianite: 7.7754e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4558,10 +4558,10 @@ Simulation number: 4 Reaction step number: 325 SrCO3 added: 3.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2194e-01 -XStrontianite: 7.7806e-01 +XAragonite: 2.2169e-01 +XStrontianite: 7.7831e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4571,10 +4571,10 @@ Simulation number: 4 Reaction step number: 326 SrCO3 added: 3.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2118e-01 -XStrontianite: 7.7882e-01 +XAragonite: 2.2093e-01 +XStrontianite: 7.7907e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4584,10 +4584,10 @@ Simulation number: 4 Reaction step number: 327 SrCO3 added: 3.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.2042e-01 -XStrontianite: 7.7958e-01 +XAragonite: 2.2017e-01 +XStrontianite: 7.7983e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4597,10 +4597,10 @@ Simulation number: 4 Reaction step number: 328 SrCO3 added: 3.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1967e-01 -XStrontianite: 7.8033e-01 +XAragonite: 2.1942e-01 +XStrontianite: 7.8058e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4610,10 +4610,10 @@ Simulation number: 4 Reaction step number: 329 SrCO3 added: 3.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1892e-01 -XStrontianite: 7.8108e-01 +XAragonite: 2.1867e-01 +XStrontianite: 7.8133e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4623,10 +4623,10 @@ Simulation number: 4 Reaction step number: 330 SrCO3 added: 3.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1817e-01 -XStrontianite: 7.8183e-01 +XAragonite: 2.1793e-01 +XStrontianite: 7.8207e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4636,10 +4636,10 @@ Simulation number: 4 Reaction step number: 331 SrCO3 added: 3.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1744e-01 -XStrontianite: 7.8256e-01 +XAragonite: 2.1719e-01 +XStrontianite: 7.8281e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4649,10 +4649,10 @@ Simulation number: 4 Reaction step number: 332 SrCO3 added: 3.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1670e-01 -XStrontianite: 7.8330e-01 +XAragonite: 2.1646e-01 +XStrontianite: 7.8354e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4662,10 +4662,10 @@ Simulation number: 4 Reaction step number: 333 SrCO3 added: 3.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1598e-01 -XStrontianite: 7.8402e-01 +XAragonite: 2.1573e-01 +XStrontianite: 7.8427e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4675,10 +4675,10 @@ Simulation number: 4 Reaction step number: 334 SrCO3 added: 3.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1525e-01 -XStrontianite: 7.8475e-01 +XAragonite: 2.1501e-01 +XStrontianite: 7.8499e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4688,10 +4688,10 @@ Simulation number: 4 Reaction step number: 335 SrCO3 added: 3.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1453e-01 -XStrontianite: 7.8547e-01 +XAragonite: 2.1429e-01 +XStrontianite: 7.8571e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4701,10 +4701,10 @@ Simulation number: 4 Reaction step number: 336 SrCO3 added: 3.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1382e-01 -XStrontianite: 7.8618e-01 +XAragonite: 2.1358e-01 +XStrontianite: 7.8642e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4714,10 +4714,10 @@ Simulation number: 4 Reaction step number: 337 SrCO3 added: 3.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1311e-01 -XStrontianite: 7.8689e-01 +XAragonite: 2.1287e-01 +XStrontianite: 7.8713e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4727,10 +4727,10 @@ Simulation number: 4 Reaction step number: 338 SrCO3 added: 3.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1241e-01 -XStrontianite: 7.8759e-01 +XAragonite: 2.1217e-01 +XStrontianite: 7.8783e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4740,10 +4740,10 @@ Simulation number: 4 Reaction step number: 339 SrCO3 added: 3.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1171e-01 -XStrontianite: 7.8829e-01 +XAragonite: 2.1147e-01 +XStrontianite: 7.8853e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4753,10 +4753,10 @@ Simulation number: 4 Reaction step number: 340 SrCO3 added: 3.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1101e-01 -XStrontianite: 7.8899e-01 +XAragonite: 2.1078e-01 +XStrontianite: 7.8922e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4766,10 +4766,10 @@ Simulation number: 4 Reaction step number: 341 SrCO3 added: 3.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.1032e-01 -XStrontianite: 7.8968e-01 +XAragonite: 2.1009e-01 +XStrontianite: 7.8991e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4779,10 +4779,10 @@ Simulation number: 4 Reaction step number: 342 SrCO3 added: 3.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0964e-01 -XStrontianite: 7.9036e-01 +XAragonite: 2.0940e-01 +XStrontianite: 7.9060e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4792,10 +4792,10 @@ Simulation number: 4 Reaction step number: 343 SrCO3 added: 3.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0896e-01 -XStrontianite: 7.9104e-01 +XAragonite: 2.0872e-01 +XStrontianite: 7.9128e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4805,10 +4805,10 @@ Simulation number: 4 Reaction step number: 344 SrCO3 added: 3.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0828e-01 -XStrontianite: 7.9172e-01 +XAragonite: 2.0805e-01 +XStrontianite: 7.9195e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4818,10 +4818,10 @@ Simulation number: 4 Reaction step number: 345 SrCO3 added: 3.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0761e-01 -XStrontianite: 7.9239e-01 +XAragonite: 2.0737e-01 +XStrontianite: 7.9263e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4831,10 +4831,10 @@ Simulation number: 4 Reaction step number: 346 SrCO3 added: 3.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0694e-01 -XStrontianite: 7.9306e-01 +XAragonite: 2.0671e-01 +XStrontianite: 7.9329e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4844,10 +4844,10 @@ Simulation number: 4 Reaction step number: 347 SrCO3 added: 3.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0627e-01 -XStrontianite: 7.9373e-01 +XAragonite: 2.0604e-01 +XStrontianite: 7.9396e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4857,10 +4857,10 @@ Simulation number: 4 Reaction step number: 348 SrCO3 added: 3.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0561e-01 -XStrontianite: 7.9439e-01 +XAragonite: 2.0538e-01 +XStrontianite: 7.9462e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4870,10 +4870,10 @@ Simulation number: 4 Reaction step number: 349 SrCO3 added: 3.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0496e-01 -XStrontianite: 7.9504e-01 +XAragonite: 2.0473e-01 +XStrontianite: 7.9527e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4883,10 +4883,10 @@ Simulation number: 4 Reaction step number: 350 SrCO3 added: 3.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0431e-01 -XStrontianite: 7.9569e-01 +XAragonite: 2.0408e-01 +XStrontianite: 7.9592e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4896,10 +4896,10 @@ Simulation number: 4 Reaction step number: 351 SrCO3 added: 3.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0366e-01 -XStrontianite: 7.9634e-01 +XAragonite: 2.0343e-01 +XStrontianite: 7.9657e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4909,10 +4909,10 @@ Simulation number: 4 Reaction step number: 352 SrCO3 added: 3.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0302e-01 -XStrontianite: 7.9698e-01 +XAragonite: 2.0279e-01 +XStrontianite: 7.9721e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4922,10 +4922,10 @@ Simulation number: 4 Reaction step number: 353 SrCO3 added: 3.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0238e-01 -XStrontianite: 7.9762e-01 +XAragonite: 2.0215e-01 +XStrontianite: 7.9785e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4935,10 +4935,10 @@ Simulation number: 4 Reaction step number: 354 SrCO3 added: 3.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0174e-01 -XStrontianite: 7.9826e-01 +XAragonite: 2.0152e-01 +XStrontianite: 7.9848e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4948,10 +4948,10 @@ Simulation number: 4 Reaction step number: 355 SrCO3 added: 3.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0111e-01 -XStrontianite: 7.9889e-01 +XAragonite: 2.0089e-01 +XStrontianite: 7.9911e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4961,10 +4961,10 @@ Simulation number: 4 Reaction step number: 356 SrCO3 added: 3.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 2.0048e-01 -XStrontianite: 7.9952e-01 +XAragonite: 2.0026e-01 +XStrontianite: 7.9974e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4974,10 +4974,10 @@ Simulation number: 4 Reaction step number: 357 SrCO3 added: 3.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9986e-01 -XStrontianite: 8.0014e-01 +XAragonite: 1.9964e-01 +XStrontianite: 8.0036e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -4987,10 +4987,10 @@ Simulation number: 4 Reaction step number: 358 SrCO3 added: 3.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9924e-01 -XStrontianite: 8.0076e-01 +XAragonite: 1.9902e-01 +XStrontianite: 8.0098e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5000,10 +5000,10 @@ Simulation number: 4 Reaction step number: 359 SrCO3 added: 3.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9863e-01 -XStrontianite: 8.0137e-01 +XAragonite: 1.9841e-01 +XStrontianite: 8.0159e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5013,10 +5013,10 @@ Simulation number: 4 Reaction step number: 360 SrCO3 added: 3.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9801e-01 -XStrontianite: 8.0199e-01 +XAragonite: 1.9779e-01 +XStrontianite: 8.0221e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5026,10 +5026,10 @@ Simulation number: 4 Reaction step number: 361 SrCO3 added: 3.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9741e-01 -XStrontianite: 8.0259e-01 +XAragonite: 1.9719e-01 +XStrontianite: 8.0281e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5039,10 +5039,10 @@ Simulation number: 4 Reaction step number: 362 SrCO3 added: 3.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9680e-01 -XStrontianite: 8.0320e-01 +XAragonite: 1.9658e-01 +XStrontianite: 8.0342e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5052,10 +5052,10 @@ Simulation number: 4 Reaction step number: 363 SrCO3 added: 3.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9620e-01 -XStrontianite: 8.0380e-01 +XAragonite: 1.9598e-01 +XStrontianite: 8.0402e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5065,10 +5065,10 @@ Simulation number: 4 Reaction step number: 364 SrCO3 added: 3.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9560e-01 -XStrontianite: 8.0440e-01 +XAragonite: 1.9539e-01 +XStrontianite: 8.0461e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5078,10 +5078,10 @@ Simulation number: 4 Reaction step number: 365 SrCO3 added: 3.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9501e-01 -XStrontianite: 8.0499e-01 +XAragonite: 1.9479e-01 +XStrontianite: 8.0521e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5091,10 +5091,10 @@ Simulation number: 4 Reaction step number: 366 SrCO3 added: 3.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9442e-01 -XStrontianite: 8.0558e-01 +XAragonite: 1.9421e-01 +XStrontianite: 8.0579e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5104,10 +5104,10 @@ Simulation number: 4 Reaction step number: 367 SrCO3 added: 3.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9384e-01 -XStrontianite: 8.0616e-01 +XAragonite: 1.9362e-01 +XStrontianite: 8.0638e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5117,10 +5117,10 @@ Simulation number: 4 Reaction step number: 368 SrCO3 added: 3.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9325e-01 -XStrontianite: 8.0675e-01 +XAragonite: 1.9304e-01 +XStrontianite: 8.0696e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5130,10 +5130,10 @@ Simulation number: 4 Reaction step number: 369 SrCO3 added: 3.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9267e-01 -XStrontianite: 8.0733e-01 +XAragonite: 1.9246e-01 +XStrontianite: 8.0754e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5143,10 +5143,10 @@ Simulation number: 4 Reaction step number: 370 SrCO3 added: 3.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9210e-01 -XStrontianite: 8.0790e-01 +XAragonite: 1.9188e-01 +XStrontianite: 8.0812e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5156,10 +5156,10 @@ Simulation number: 4 Reaction step number: 371 SrCO3 added: 3.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9153e-01 -XStrontianite: 8.0847e-01 +XAragonite: 1.9131e-01 +XStrontianite: 8.0869e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5169,10 +5169,10 @@ Simulation number: 4 Reaction step number: 372 SrCO3 added: 3.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9096e-01 -XStrontianite: 8.0904e-01 +XAragonite: 1.9074e-01 +XStrontianite: 8.0926e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5182,10 +5182,10 @@ Simulation number: 4 Reaction step number: 373 SrCO3 added: 3.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.9039e-01 -XStrontianite: 8.0961e-01 +XAragonite: 1.9018e-01 +XStrontianite: 8.0982e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5195,10 +5195,10 @@ Simulation number: 4 Reaction step number: 374 SrCO3 added: 3.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8983e-01 -XStrontianite: 8.1017e-01 +XAragonite: 1.8962e-01 +XStrontianite: 8.1038e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5208,10 +5208,10 @@ Simulation number: 4 Reaction step number: 375 SrCO3 added: 3.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8927e-01 -XStrontianite: 8.1073e-01 +XAragonite: 1.8906e-01 +XStrontianite: 8.1094e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5221,10 +5221,10 @@ Simulation number: 4 Reaction step number: 376 SrCO3 added: 3.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8871e-01 -XStrontianite: 8.1129e-01 +XAragonite: 1.8851e-01 +XStrontianite: 8.1149e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5234,10 +5234,10 @@ Simulation number: 4 Reaction step number: 377 SrCO3 added: 3.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8816e-01 -XStrontianite: 8.1184e-01 +XAragonite: 1.8795e-01 +XStrontianite: 8.1205e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5247,10 +5247,10 @@ Simulation number: 4 Reaction step number: 378 SrCO3 added: 3.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8761e-01 -XStrontianite: 8.1239e-01 +XAragonite: 1.8741e-01 +XStrontianite: 8.1259e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5260,10 +5260,10 @@ Simulation number: 4 Reaction step number: 379 SrCO3 added: 3.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8707e-01 -XStrontianite: 8.1293e-01 +XAragonite: 1.8686e-01 +XStrontianite: 8.1314e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5273,10 +5273,10 @@ Simulation number: 4 Reaction step number: 380 SrCO3 added: 3.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8652e-01 -XStrontianite: 8.1348e-01 +XAragonite: 1.8632e-01 +XStrontianite: 8.1368e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5286,10 +5286,10 @@ Simulation number: 4 Reaction step number: 381 SrCO3 added: 3.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8598e-01 -XStrontianite: 8.1402e-01 +XAragonite: 1.8578e-01 +XStrontianite: 8.1422e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5299,10 +5299,10 @@ Simulation number: 4 Reaction step number: 382 SrCO3 added: 3.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8545e-01 -XStrontianite: 8.1455e-01 +XAragonite: 1.8524e-01 +XStrontianite: 8.1476e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5312,10 +5312,10 @@ Simulation number: 4 Reaction step number: 383 SrCO3 added: 3.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8491e-01 -XStrontianite: 8.1509e-01 +XAragonite: 1.8471e-01 +XStrontianite: 8.1529e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5325,10 +5325,10 @@ Simulation number: 4 Reaction step number: 384 SrCO3 added: 3.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8438e-01 -XStrontianite: 8.1562e-01 +XAragonite: 1.8418e-01 +XStrontianite: 8.1582e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5338,10 +5338,10 @@ Simulation number: 4 Reaction step number: 385 SrCO3 added: 3.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8386e-01 -XStrontianite: 8.1614e-01 +XAragonite: 1.8365e-01 +XStrontianite: 8.1635e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5351,10 +5351,10 @@ Simulation number: 4 Reaction step number: 386 SrCO3 added: 3.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8333e-01 -XStrontianite: 8.1667e-01 +XAragonite: 1.8313e-01 +XStrontianite: 8.1687e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5364,10 +5364,10 @@ Simulation number: 4 Reaction step number: 387 SrCO3 added: 3.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8281e-01 -XStrontianite: 8.1719e-01 +XAragonite: 1.8261e-01 +XStrontianite: 8.1739e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5377,10 +5377,10 @@ Simulation number: 4 Reaction step number: 388 SrCO3 added: 3.8800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8229e-01 -XStrontianite: 8.1771e-01 +XAragonite: 1.8209e-01 +XStrontianite: 8.1791e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5390,10 +5390,10 @@ Simulation number: 4 Reaction step number: 389 SrCO3 added: 3.8900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8178e-01 -XStrontianite: 8.1822e-01 +XAragonite: 1.8158e-01 +XStrontianite: 8.1842e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5403,10 +5403,10 @@ Simulation number: 4 Reaction step number: 390 SrCO3 added: 3.9000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8126e-01 -XStrontianite: 8.1874e-01 +XAragonite: 1.8107e-01 +XStrontianite: 8.1893e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5416,10 +5416,10 @@ Simulation number: 4 Reaction step number: 391 SrCO3 added: 3.9100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8076e-01 -XStrontianite: 8.1924e-01 +XAragonite: 1.8056e-01 +XStrontianite: 8.1944e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5429,10 +5429,10 @@ Simulation number: 4 Reaction step number: 392 SrCO3 added: 3.9200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.8025e-01 -XStrontianite: 8.1975e-01 +XAragonite: 1.8005e-01 +XStrontianite: 8.1995e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5442,10 +5442,10 @@ Simulation number: 4 Reaction step number: 393 SrCO3 added: 3.9300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7974e-01 -XStrontianite: 8.2026e-01 +XAragonite: 1.7955e-01 +XStrontianite: 8.2045e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5455,10 +5455,10 @@ Simulation number: 4 Reaction step number: 394 SrCO3 added: 3.9400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7924e-01 -XStrontianite: 8.2076e-01 +XAragonite: 1.7905e-01 +XStrontianite: 8.2095e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5468,10 +5468,10 @@ Simulation number: 4 Reaction step number: 395 SrCO3 added: 3.9500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7874e-01 -XStrontianite: 8.2126e-01 +XAragonite: 1.7855e-01 +XStrontianite: 8.2145e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5481,10 +5481,10 @@ Simulation number: 4 Reaction step number: 396 SrCO3 added: 3.9600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7825e-01 -XStrontianite: 8.2175e-01 +XAragonite: 1.7805e-01 +XStrontianite: 8.2195e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5494,10 +5494,10 @@ Simulation number: 4 Reaction step number: 397 SrCO3 added: 3.9700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7776e-01 -XStrontianite: 8.2224e-01 +XAragonite: 1.7756e-01 +XStrontianite: 8.2244e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5507,10 +5507,10 @@ Simulation number: 4 Reaction step number: 398 SrCO3 added: 3.9800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7727e-01 -XStrontianite: 8.2273e-01 +XAragonite: 1.7707e-01 +XStrontianite: 8.2293e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5520,10 +5520,10 @@ Simulation number: 4 Reaction step number: 399 SrCO3 added: 3.9900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7678e-01 -XStrontianite: 8.2322e-01 +XAragonite: 1.7658e-01 +XStrontianite: 8.2342e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5533,10 +5533,10 @@ Simulation number: 4 Reaction step number: 400 SrCO3 added: 4.0000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7629e-01 -XStrontianite: 8.2371e-01 +XAragonite: 1.7610e-01 +XStrontianite: 8.2390e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5546,10 +5546,10 @@ Simulation number: 4 Reaction step number: 401 SrCO3 added: 4.0100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7581e-01 -XStrontianite: 8.2419e-01 +XAragonite: 1.7562e-01 +XStrontianite: 8.2438e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5559,10 +5559,10 @@ Simulation number: 4 Reaction step number: 402 SrCO3 added: 4.0200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7533e-01 -XStrontianite: 8.2467e-01 +XAragonite: 1.7514e-01 +XStrontianite: 8.2486e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5572,10 +5572,10 @@ Simulation number: 4 Reaction step number: 403 SrCO3 added: 4.0300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7486e-01 -XStrontianite: 8.2514e-01 +XAragonite: 1.7466e-01 +XStrontianite: 8.2534e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5585,10 +5585,10 @@ Simulation number: 4 Reaction step number: 404 SrCO3 added: 4.0400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7438e-01 -XStrontianite: 8.2562e-01 +XAragonite: 1.7419e-01 +XStrontianite: 8.2581e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5598,10 +5598,10 @@ Simulation number: 4 Reaction step number: 405 SrCO3 added: 4.0500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7391e-01 -XStrontianite: 8.2609e-01 +XAragonite: 1.7372e-01 +XStrontianite: 8.2628e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5611,10 +5611,10 @@ Simulation number: 4 Reaction step number: 406 SrCO3 added: 4.0600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7344e-01 -XStrontianite: 8.2656e-01 +XAragonite: 1.7325e-01 +XStrontianite: 8.2675e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5624,10 +5624,10 @@ Simulation number: 4 Reaction step number: 407 SrCO3 added: 4.0700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7297e-01 -XStrontianite: 8.2703e-01 +XAragonite: 1.7278e-01 +XStrontianite: 8.2722e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5637,10 +5637,10 @@ Simulation number: 4 Reaction step number: 408 SrCO3 added: 4.0800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7251e-01 -XStrontianite: 8.2749e-01 +XAragonite: 1.7232e-01 +XStrontianite: 8.2768e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5650,10 +5650,10 @@ Simulation number: 4 Reaction step number: 409 SrCO3 added: 4.0900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7205e-01 -XStrontianite: 8.2795e-01 +XAragonite: 1.7186e-01 +XStrontianite: 8.2814e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5663,10 +5663,10 @@ Simulation number: 4 Reaction step number: 410 SrCO3 added: 4.1000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7159e-01 -XStrontianite: 8.2841e-01 +XAragonite: 1.7140e-01 +XStrontianite: 8.2860e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5676,10 +5676,10 @@ Simulation number: 4 Reaction step number: 411 SrCO3 added: 4.1100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7113e-01 -XStrontianite: 8.2887e-01 +XAragonite: 1.7094e-01 +XStrontianite: 8.2906e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5689,10 +5689,10 @@ Simulation number: 4 Reaction step number: 412 SrCO3 added: 4.1200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7068e-01 -XStrontianite: 8.2932e-01 +XAragonite: 1.7049e-01 +XStrontianite: 8.2951e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5702,10 +5702,10 @@ Simulation number: 4 Reaction step number: 413 SrCO3 added: 4.1300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.7023e-01 -XStrontianite: 8.2977e-01 +XAragonite: 1.7004e-01 +XStrontianite: 8.2996e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5715,10 +5715,10 @@ Simulation number: 4 Reaction step number: 414 SrCO3 added: 4.1400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6978e-01 -XStrontianite: 8.3022e-01 +XAragonite: 1.6959e-01 +XStrontianite: 8.3041e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5728,10 +5728,10 @@ Simulation number: 4 Reaction step number: 415 SrCO3 added: 4.1500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6933e-01 -XStrontianite: 8.3067e-01 +XAragonite: 1.6914e-01 +XStrontianite: 8.3086e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5741,10 +5741,10 @@ Simulation number: 4 Reaction step number: 416 SrCO3 added: 4.1600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6888e-01 -XStrontianite: 8.3112e-01 +XAragonite: 1.6870e-01 +XStrontianite: 8.3130e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5754,10 +5754,10 @@ Simulation number: 4 Reaction step number: 417 SrCO3 added: 4.1700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6844e-01 -XStrontianite: 8.3156e-01 +XAragonite: 1.6826e-01 +XStrontianite: 8.3174e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5767,10 +5767,10 @@ Simulation number: 4 Reaction step number: 418 SrCO3 added: 4.1800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6800e-01 -XStrontianite: 8.3200e-01 +XAragonite: 1.6782e-01 +XStrontianite: 8.3218e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5780,10 +5780,10 @@ Simulation number: 4 Reaction step number: 419 SrCO3 added: 4.1900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6756e-01 -XStrontianite: 8.3244e-01 +XAragonite: 1.6738e-01 +XStrontianite: 8.3262e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5793,10 +5793,10 @@ Simulation number: 4 Reaction step number: 420 SrCO3 added: 4.2000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6713e-01 -XStrontianite: 8.3287e-01 +XAragonite: 1.6695e-01 +XStrontianite: 8.3305e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5806,10 +5806,10 @@ Simulation number: 4 Reaction step number: 421 SrCO3 added: 4.2100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6669e-01 -XStrontianite: 8.3331e-01 +XAragonite: 1.6651e-01 +XStrontianite: 8.3349e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5819,10 +5819,10 @@ Simulation number: 4 Reaction step number: 422 SrCO3 added: 4.2200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6626e-01 -XStrontianite: 8.3374e-01 +XAragonite: 1.6608e-01 +XStrontianite: 8.3392e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5832,10 +5832,10 @@ Simulation number: 4 Reaction step number: 423 SrCO3 added: 4.2300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6583e-01 -XStrontianite: 8.3417e-01 +XAragonite: 1.6565e-01 +XStrontianite: 8.3435e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5845,10 +5845,10 @@ Simulation number: 4 Reaction step number: 424 SrCO3 added: 4.2400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6541e-01 -XStrontianite: 8.3459e-01 +XAragonite: 1.6523e-01 +XStrontianite: 8.3477e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5858,10 +5858,10 @@ Simulation number: 4 Reaction step number: 425 SrCO3 added: 4.2500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6498e-01 -XStrontianite: 8.3502e-01 +XAragonite: 1.6480e-01 +XStrontianite: 8.3520e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5871,10 +5871,10 @@ Simulation number: 4 Reaction step number: 426 SrCO3 added: 4.2600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6456e-01 -XStrontianite: 8.3544e-01 +XAragonite: 1.6438e-01 +XStrontianite: 8.3562e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5884,10 +5884,10 @@ Simulation number: 4 Reaction step number: 427 SrCO3 added: 4.2700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6414e-01 -XStrontianite: 8.3586e-01 +XAragonite: 1.6396e-01 +XStrontianite: 8.3604e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5897,10 +5897,10 @@ Simulation number: 4 Reaction step number: 428 SrCO3 added: 4.2800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6372e-01 -XStrontianite: 8.3628e-01 +XAragonite: 1.6354e-01 +XStrontianite: 8.3646e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5910,10 +5910,10 @@ Simulation number: 4 Reaction step number: 429 SrCO3 added: 4.2900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6331e-01 -XStrontianite: 8.3669e-01 +XAragonite: 1.6313e-01 +XStrontianite: 8.3687e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5923,10 +5923,10 @@ Simulation number: 4 Reaction step number: 430 SrCO3 added: 4.3000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6289e-01 -XStrontianite: 8.3711e-01 +XAragonite: 1.6272e-01 +XStrontianite: 8.3728e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5936,10 +5936,10 @@ Simulation number: 4 Reaction step number: 431 SrCO3 added: 4.3100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6248e-01 -XStrontianite: 8.3752e-01 +XAragonite: 1.6230e-01 +XStrontianite: 8.3770e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5949,10 +5949,10 @@ Simulation number: 4 Reaction step number: 432 SrCO3 added: 4.3200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6207e-01 -XStrontianite: 8.3793e-01 +XAragonite: 1.6190e-01 +XStrontianite: 8.3810e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5962,10 +5962,10 @@ Simulation number: 4 Reaction step number: 433 SrCO3 added: 4.3300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6166e-01 -XStrontianite: 8.3834e-01 +XAragonite: 1.6149e-01 +XStrontianite: 8.3851e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5975,10 +5975,10 @@ Simulation number: 4 Reaction step number: 434 SrCO3 added: 4.3400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6126e-01 -XStrontianite: 8.3874e-01 +XAragonite: 1.6108e-01 +XStrontianite: 8.3892e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -5988,10 +5988,10 @@ Simulation number: 4 Reaction step number: 435 SrCO3 added: 4.3500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6086e-01 -XStrontianite: 8.3914e-01 +XAragonite: 1.6068e-01 +XStrontianite: 8.3932e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6001,10 +6001,10 @@ Simulation number: 4 Reaction step number: 436 SrCO3 added: 4.3600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6045e-01 -XStrontianite: 8.3955e-01 +XAragonite: 1.6028e-01 +XStrontianite: 8.3972e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6014,10 +6014,10 @@ Simulation number: 4 Reaction step number: 437 SrCO3 added: 4.3700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.6005e-01 -XStrontianite: 8.3995e-01 +XAragonite: 1.5988e-01 +XStrontianite: 8.4012e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6027,10 +6027,10 @@ Simulation number: 4 Reaction step number: 438 SrCO3 added: 4.3800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5966e-01 -XStrontianite: 8.4034e-01 +XAragonite: 1.5948e-01 +XStrontianite: 8.4052e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6040,10 +6040,10 @@ Simulation number: 4 Reaction step number: 439 SrCO3 added: 4.3900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5926e-01 -XStrontianite: 8.4074e-01 +XAragonite: 1.5909e-01 +XStrontianite: 8.4091e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6053,10 +6053,10 @@ Simulation number: 4 Reaction step number: 440 SrCO3 added: 4.4000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5887e-01 -XStrontianite: 8.4113e-01 +XAragonite: 1.5870e-01 +XStrontianite: 8.4130e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6066,10 +6066,10 @@ Simulation number: 4 Reaction step number: 441 SrCO3 added: 4.4100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5848e-01 -XStrontianite: 8.4152e-01 +XAragonite: 1.5830e-01 +XStrontianite: 8.4170e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6079,10 +6079,10 @@ Simulation number: 4 Reaction step number: 442 SrCO3 added: 4.4200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5809e-01 -XStrontianite: 8.4191e-01 +XAragonite: 1.5792e-01 +XStrontianite: 8.4208e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6092,10 +6092,10 @@ Simulation number: 4 Reaction step number: 443 SrCO3 added: 4.4300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5770e-01 -XStrontianite: 8.4230e-01 +XAragonite: 1.5753e-01 +XStrontianite: 8.4247e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6105,10 +6105,10 @@ Simulation number: 4 Reaction step number: 444 SrCO3 added: 4.4400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5731e-01 -XStrontianite: 8.4269e-01 +XAragonite: 1.5714e-01 +XStrontianite: 8.4286e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6118,10 +6118,10 @@ Simulation number: 4 Reaction step number: 445 SrCO3 added: 4.4500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5693e-01 -XStrontianite: 8.4307e-01 +XAragonite: 1.5676e-01 +XStrontianite: 8.4324e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6131,10 +6131,10 @@ Simulation number: 4 Reaction step number: 446 SrCO3 added: 4.4600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5655e-01 -XStrontianite: 8.4345e-01 +XAragonite: 1.5638e-01 +XStrontianite: 8.4362e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6144,10 +6144,10 @@ Simulation number: 4 Reaction step number: 447 SrCO3 added: 4.4700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5617e-01 -XStrontianite: 8.4383e-01 +XAragonite: 1.5600e-01 +XStrontianite: 8.4400e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6157,10 +6157,10 @@ Simulation number: 4 Reaction step number: 448 SrCO3 added: 4.4800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5579e-01 -XStrontianite: 8.4421e-01 +XAragonite: 1.5562e-01 +XStrontianite: 8.4438e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6170,10 +6170,10 @@ Simulation number: 4 Reaction step number: 449 SrCO3 added: 4.4900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5541e-01 -XStrontianite: 8.4459e-01 +XAragonite: 1.5524e-01 +XStrontianite: 8.4476e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6183,10 +6183,10 @@ Simulation number: 4 Reaction step number: 450 SrCO3 added: 4.5000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5504e-01 -XStrontianite: 8.4496e-01 +XAragonite: 1.5487e-01 +XStrontianite: 8.4513e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6196,10 +6196,10 @@ Simulation number: 4 Reaction step number: 451 SrCO3 added: 4.5100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5466e-01 -XStrontianite: 8.4534e-01 +XAragonite: 1.5450e-01 +XStrontianite: 8.4550e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6209,10 +6209,10 @@ Simulation number: 4 Reaction step number: 452 SrCO3 added: 4.5200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5429e-01 -XStrontianite: 8.4571e-01 +XAragonite: 1.5413e-01 +XStrontianite: 8.4587e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6222,10 +6222,10 @@ Simulation number: 4 Reaction step number: 453 SrCO3 added: 4.5300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5392e-01 -XStrontianite: 8.4608e-01 +XAragonite: 1.5376e-01 +XStrontianite: 8.4624e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6235,10 +6235,10 @@ Simulation number: 4 Reaction step number: 454 SrCO3 added: 4.5400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5355e-01 -XStrontianite: 8.4645e-01 +XAragonite: 1.5339e-01 +XStrontianite: 8.4661e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6248,10 +6248,10 @@ Simulation number: 4 Reaction step number: 455 SrCO3 added: 4.5500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5319e-01 -XStrontianite: 8.4681e-01 +XAragonite: 1.5302e-01 +XStrontianite: 8.4698e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6261,10 +6261,10 @@ Simulation number: 4 Reaction step number: 456 SrCO3 added: 4.5600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5282e-01 -XStrontianite: 8.4718e-01 +XAragonite: 1.5266e-01 +XStrontianite: 8.4734e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6274,10 +6274,10 @@ Simulation number: 4 Reaction step number: 457 SrCO3 added: 4.5700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5246e-01 -XStrontianite: 8.4754e-01 +XAragonite: 1.5230e-01 +XStrontianite: 8.4770e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6287,10 +6287,10 @@ Simulation number: 4 Reaction step number: 458 SrCO3 added: 4.5800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5210e-01 -XStrontianite: 8.4790e-01 +XAragonite: 1.5194e-01 +XStrontianite: 8.4806e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6300,10 +6300,10 @@ Simulation number: 4 Reaction step number: 459 SrCO3 added: 4.5900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5174e-01 -XStrontianite: 8.4826e-01 +XAragonite: 1.5158e-01 +XStrontianite: 8.4842e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6313,10 +6313,10 @@ Simulation number: 4 Reaction step number: 460 SrCO3 added: 4.6000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5139e-01 -XStrontianite: 8.4861e-01 +XAragonite: 1.5122e-01 +XStrontianite: 8.4878e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6326,10 +6326,10 @@ Simulation number: 4 Reaction step number: 461 SrCO3 added: 4.6100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5103e-01 -XStrontianite: 8.4897e-01 +XAragonite: 1.5087e-01 +XStrontianite: 8.4913e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6339,10 +6339,10 @@ Simulation number: 4 Reaction step number: 462 SrCO3 added: 4.6200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5068e-01 -XStrontianite: 8.4932e-01 +XAragonite: 1.5051e-01 +XStrontianite: 8.4949e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6352,10 +6352,10 @@ Simulation number: 4 Reaction step number: 463 SrCO3 added: 4.6300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.5032e-01 -XStrontianite: 8.4968e-01 +XAragonite: 1.5016e-01 +XStrontianite: 8.4984e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6365,10 +6365,10 @@ Simulation number: 4 Reaction step number: 464 SrCO3 added: 4.6400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4997e-01 -XStrontianite: 8.5003e-01 +XAragonite: 1.4981e-01 +XStrontianite: 8.5019e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6378,10 +6378,10 @@ Simulation number: 4 Reaction step number: 465 SrCO3 added: 4.6500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4962e-01 -XStrontianite: 8.5038e-01 +XAragonite: 1.4946e-01 +XStrontianite: 8.5054e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6391,10 +6391,10 @@ Simulation number: 4 Reaction step number: 466 SrCO3 added: 4.6600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4928e-01 -XStrontianite: 8.5072e-01 +XAragonite: 1.4912e-01 +XStrontianite: 8.5088e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6404,10 +6404,10 @@ Simulation number: 4 Reaction step number: 467 SrCO3 added: 4.6700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4893e-01 -XStrontianite: 8.5107e-01 +XAragonite: 1.4877e-01 +XStrontianite: 8.5123e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6417,10 +6417,10 @@ Simulation number: 4 Reaction step number: 468 SrCO3 added: 4.6800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4859e-01 -XStrontianite: 8.5141e-01 +XAragonite: 1.4843e-01 +XStrontianite: 8.5157e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6430,10 +6430,10 @@ Simulation number: 4 Reaction step number: 469 SrCO3 added: 4.6900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4824e-01 -XStrontianite: 8.5176e-01 +XAragonite: 1.4808e-01 +XStrontianite: 8.5192e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6443,10 +6443,10 @@ Simulation number: 4 Reaction step number: 470 SrCO3 added: 4.7000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4790e-01 -XStrontianite: 8.5210e-01 +XAragonite: 1.4774e-01 +XStrontianite: 8.5226e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6456,10 +6456,10 @@ Simulation number: 4 Reaction step number: 471 SrCO3 added: 4.7100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4756e-01 -XStrontianite: 8.5244e-01 +XAragonite: 1.4740e-01 +XStrontianite: 8.5260e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6469,10 +6469,10 @@ Simulation number: 4 Reaction step number: 472 SrCO3 added: 4.7200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4723e-01 -XStrontianite: 8.5277e-01 +XAragonite: 1.4707e-01 +XStrontianite: 8.5293e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6482,10 +6482,10 @@ Simulation number: 4 Reaction step number: 473 SrCO3 added: 4.7300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4689e-01 -XStrontianite: 8.5311e-01 +XAragonite: 1.4673e-01 +XStrontianite: 8.5327e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6495,10 +6495,10 @@ Simulation number: 4 Reaction step number: 474 SrCO3 added: 4.7400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4655e-01 -XStrontianite: 8.5345e-01 +XAragonite: 1.4640e-01 +XStrontianite: 8.5360e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6508,10 +6508,10 @@ Simulation number: 4 Reaction step number: 475 SrCO3 added: 4.7500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4622e-01 -XStrontianite: 8.5378e-01 +XAragonite: 1.4606e-01 +XStrontianite: 8.5394e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6521,10 +6521,10 @@ Simulation number: 4 Reaction step number: 476 SrCO3 added: 4.7600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4589e-01 -XStrontianite: 8.5411e-01 +XAragonite: 1.4573e-01 +XStrontianite: 8.5427e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6534,10 +6534,10 @@ Simulation number: 4 Reaction step number: 477 SrCO3 added: 4.7700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4556e-01 -XStrontianite: 8.5444e-01 +XAragonite: 1.4540e-01 +XStrontianite: 8.5460e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6547,10 +6547,10 @@ Simulation number: 4 Reaction step number: 478 SrCO3 added: 4.7800e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4523e-01 -XStrontianite: 8.5477e-01 +XAragonite: 1.4507e-01 +XStrontianite: 8.5493e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6560,10 +6560,10 @@ Simulation number: 4 Reaction step number: 479 SrCO3 added: 4.7900e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4490e-01 -XStrontianite: 8.5510e-01 +XAragonite: 1.4475e-01 +XStrontianite: 8.5525e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6573,10 +6573,10 @@ Simulation number: 4 Reaction step number: 480 SrCO3 added: 4.8000e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4458e-01 -XStrontianite: 8.5542e-01 +XAragonite: 1.4442e-01 +XStrontianite: 8.5558e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6586,10 +6586,10 @@ Simulation number: 4 Reaction step number: 481 SrCO3 added: 4.8100e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4425e-01 -XStrontianite: 8.5575e-01 +XAragonite: 1.4410e-01 +XStrontianite: 8.5590e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6599,10 +6599,10 @@ Simulation number: 4 Reaction step number: 482 SrCO3 added: 4.8200e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4393e-01 -XStrontianite: 8.5607e-01 +XAragonite: 1.4377e-01 +XStrontianite: 8.5623e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6612,10 +6612,10 @@ Simulation number: 4 Reaction step number: 483 SrCO3 added: 4.8300e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4361e-01 -XStrontianite: 8.5639e-01 +XAragonite: 1.4345e-01 +XStrontianite: 8.5655e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6625,10 +6625,10 @@ Simulation number: 4 Reaction step number: 484 SrCO3 added: 4.8400e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4329e-01 -XStrontianite: 8.5671e-01 +XAragonite: 1.4313e-01 +XStrontianite: 8.5687e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6638,10 +6638,10 @@ Simulation number: 4 Reaction step number: 485 SrCO3 added: 4.8500e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4297e-01 -XStrontianite: 8.5703e-01 +XAragonite: 1.4282e-01 +XStrontianite: 8.5718e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6651,10 +6651,10 @@ Simulation number: 4 Reaction step number: 486 SrCO3 added: 4.8600e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4265e-01 -XStrontianite: 8.5735e-01 +XAragonite: 1.4250e-01 +XStrontianite: 8.5750e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6664,10 +6664,10 @@ Simulation number: 4 Reaction step number: 487 SrCO3 added: 4.8700e-03 Log Sigma pi: -8.2974e+00 -XAragonite: 1.4234e-01 -XStrontianite: 8.5766e-01 +XAragonite: 1.4218e-01 +XStrontianite: 8.5782e-01 XCa: 9.0897e-01 -XSr: 9.1032e-02 +XSr: 9.1030e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6676,11 +6676,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 488 SrCO3 added: 4.8800e-03 -Log Sigma pi: -8.2974e+00 -XAragonite: 1.4212e-01 -XStrontianite: 8.5788e-01 -XCa: 9.0896e-01 -XSr: 9.1043e-02 +Log Sigma pi: -8.2975e+00 +XAragonite: 1.4210e-01 +XStrontianite: 8.5790e-01 +XCa: 9.0894e-01 +XSr: 9.1058e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6689,11 +6689,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 489 SrCO3 added: 4.8900e-03 -Log Sigma pi: -8.2975e+00 -XAragonite: 1.4208e-01 -XStrontianite: 8.5792e-01 -XCa: 9.0892e-01 -XSr: 9.1075e-02 +Log Sigma pi: -8.2976e+00 +XAragonite: 1.4206e-01 +XStrontianite: 8.5794e-01 +XCa: 9.0891e-01 +XSr: 9.1089e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6703,10 +6703,10 @@ Simulation number: 4 Reaction step number: 490 SrCO3 added: 4.9000e-03 Log Sigma pi: -8.2977e+00 -XAragonite: 1.4204e-01 -XStrontianite: 8.5796e-01 -XCa: 9.0889e-01 -XSr: 9.1107e-02 +XAragonite: 1.4202e-01 +XStrontianite: 8.5798e-01 +XCa: 9.0888e-01 +XSr: 9.1121e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6715,11 +6715,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 491 SrCO3 added: 4.9100e-03 -Log Sigma pi: -8.2978e+00 -XAragonite: 1.4200e-01 -XStrontianite: 8.5800e-01 -XCa: 9.0886e-01 -XSr: 9.1139e-02 +Log Sigma pi: -8.2979e+00 +XAragonite: 1.4197e-01 +XStrontianite: 8.5803e-01 +XCa: 9.0885e-01 +XSr: 9.1153e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6728,11 +6728,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 492 SrCO3 added: 4.9200e-03 -Log Sigma pi: -8.2979e+00 -XAragonite: 1.4195e-01 -XStrontianite: 8.5805e-01 -XCa: 9.0883e-01 -XSr: 9.1171e-02 +Log Sigma pi: -8.2980e+00 +XAragonite: 1.4193e-01 +XStrontianite: 8.5807e-01 +XCa: 9.0882e-01 +XSr: 9.1185e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6741,11 +6741,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 493 SrCO3 added: 4.9300e-03 -Log Sigma pi: -8.2980e+00 -XAragonite: 1.4191e-01 -XStrontianite: 8.5809e-01 -XCa: 9.0880e-01 -XSr: 9.1202e-02 +Log Sigma pi: -8.2981e+00 +XAragonite: 1.4189e-01 +XStrontianite: 8.5811e-01 +XCa: 9.0878e-01 +XSr: 9.1217e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6755,10 +6755,10 @@ Simulation number: 4 Reaction step number: 494 SrCO3 added: 4.9400e-03 Log Sigma pi: -8.2982e+00 -XAragonite: 1.4187e-01 -XStrontianite: 8.5813e-01 -XCa: 9.0877e-01 -XSr: 9.1234e-02 +XAragonite: 1.4185e-01 +XStrontianite: 8.5815e-01 +XCa: 9.0875e-01 +XSr: 9.1249e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6767,11 +6767,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 495 SrCO3 added: 4.9500e-03 -Log Sigma pi: -8.2983e+00 -XAragonite: 1.4183e-01 -XStrontianite: 8.5817e-01 -XCa: 9.0873e-01 -XSr: 9.1266e-02 +Log Sigma pi: -8.2984e+00 +XAragonite: 1.4181e-01 +XStrontianite: 8.5819e-01 +XCa: 9.0872e-01 +XSr: 9.1280e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6780,11 +6780,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 496 SrCO3 added: 4.9600e-03 -Log Sigma pi: -8.2984e+00 -XAragonite: 1.4179e-01 -XStrontianite: 8.5821e-01 -XCa: 9.0870e-01 -XSr: 9.1298e-02 +Log Sigma pi: -8.2985e+00 +XAragonite: 1.4176e-01 +XStrontianite: 8.5824e-01 +XCa: 9.0869e-01 +XSr: 9.1312e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6794,10 +6794,10 @@ Simulation number: 4 Reaction step number: 497 SrCO3 added: 4.9700e-03 Log Sigma pi: -8.2986e+00 -XAragonite: 1.4174e-01 -XStrontianite: 8.5826e-01 -XCa: 9.0867e-01 -XSr: 9.1330e-02 +XAragonite: 1.4172e-01 +XStrontianite: 8.5828e-01 +XCa: 9.0866e-01 +XSr: 9.1344e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6806,11 +6806,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 498 SrCO3 added: 4.9800e-03 -Log Sigma pi: -8.2987e+00 -XAragonite: 1.4170e-01 -XStrontianite: 8.5830e-01 -XCa: 9.0864e-01 -XSr: 9.1361e-02 +Log Sigma pi: -8.2988e+00 +XAragonite: 1.4168e-01 +XStrontianite: 8.5832e-01 +XCa: 9.0862e-01 +XSr: 9.1376e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6819,11 +6819,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 499 SrCO3 added: 4.9900e-03 -Log Sigma pi: -8.2988e+00 -XAragonite: 1.4166e-01 -XStrontianite: 8.5834e-01 -XCa: 9.0861e-01 -XSr: 9.1393e-02 +Log Sigma pi: -8.2989e+00 +XAragonite: 1.4164e-01 +XStrontianite: 8.5836e-01 +XCa: 9.0859e-01 +XSr: 9.1407e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6832,11 +6832,11 @@ Misc 2: 8.5786e-01 Simulation number: 4 Reaction step number: 500 SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2989e+00 -XAragonite: 1.4162e-01 -XStrontianite: 8.5838e-01 -XCa: 9.0858e-01 -XSr: 9.1425e-02 +Log Sigma pi: -8.2990e+00 +XAragonite: 1.4160e-01 +XStrontianite: 8.5840e-01 +XCa: 9.0856e-01 +XSr: 9.1439e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6851,11 +6851,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 1 SrCO3 added: 5.0000e-03 -Log Sigma pi: -8.2989e+00 -XAragonite: 1.4162e-01 -XStrontianite: 8.5838e-01 -XCa: 9.0858e-01 -XSr: 9.1425e-02 +Log Sigma pi: -8.2990e+00 +XAragonite: 1.4160e-01 +XStrontianite: 8.5840e-01 +XCa: 9.0856e-01 +XSr: 9.1439e-02 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6864,11 +6864,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 2 SrCO3 added: 1.0000e-02 -Log Sigma pi: -8.3554e+00 -XAragonite: 1.2447e-01 -XStrontianite: 8.7553e-01 -XCa: 8.9362e-01 -XSr: 1.0638e-01 +Log Sigma pi: -8.3555e+00 +XAragonite: 1.2444e-01 +XStrontianite: 8.7556e-01 +XCa: 8.9359e-01 +XSr: 1.0641e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6877,11 +6877,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 3 SrCO3 added: 1.5000e-02 -Log Sigma pi: -8.4009e+00 -XAragonite: 1.1217e-01 -XStrontianite: 8.8783e-01 -XCa: 8.8002e-01 -XSr: 1.1998e-01 +Log Sigma pi: -8.4011e+00 +XAragonite: 1.1213e-01 +XStrontianite: 8.8787e-01 +XCa: 8.7998e-01 +XSr: 1.2002e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6890,11 +6890,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 4 SrCO3 added: 2.0000e-02 -Log Sigma pi: -8.4394e+00 -XAragonite: 1.0269e-01 -XStrontianite: 8.9731e-01 -XCa: 8.6737e-01 -XSr: 1.3263e-01 +Log Sigma pi: -8.4395e+00 +XAragonite: 1.0265e-01 +XStrontianite: 8.9735e-01 +XCa: 8.6732e-01 +XSr: 1.3268e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6903,11 +6903,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 5 SrCO3 added: 2.5000e-02 -Log Sigma pi: -8.4726e+00 -XAragonite: 9.5063e-02 -XStrontianite: 9.0494e-01 -XCa: 8.5547e-01 -XSr: 1.4453e-01 +Log Sigma pi: -8.4728e+00 +XAragonite: 9.5023e-02 +XStrontianite: 9.0498e-01 +XCa: 8.5540e-01 +XSr: 1.4460e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6916,11 +6916,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 6 SrCO3 added: 3.0000e-02 -Log Sigma pi: -8.5020e+00 -XAragonite: 8.8733e-02 -XStrontianite: 9.1127e-01 -XCa: 8.4417e-01 -XSr: 1.5583e-01 +Log Sigma pi: -8.5022e+00 +XAragonite: 8.8692e-02 +XStrontianite: 9.1131e-01 +XCa: 8.4409e-01 +XSr: 1.5591e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6929,11 +6929,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 7 SrCO3 added: 3.5000e-02 -Log Sigma pi: -8.5282e+00 -XAragonite: 8.3362e-02 -XStrontianite: 9.1664e-01 -XCa: 8.3338e-01 -XSr: 1.6662e-01 +Log Sigma pi: -8.5284e+00 +XAragonite: 8.3322e-02 +XStrontianite: 9.1668e-01 +XCa: 8.3330e-01 +XSr: 1.6670e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6942,11 +6942,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 8 SrCO3 added: 4.0000e-02 -Log Sigma pi: -8.5520e+00 -XAragonite: 7.8729e-02 -XStrontianite: 9.2127e-01 -XCa: 8.2306e-01 -XSr: 1.7694e-01 +Log Sigma pi: -8.5522e+00 +XAragonite: 7.8688e-02 +XStrontianite: 9.2131e-01 +XCa: 8.2296e-01 +XSr: 1.7704e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6955,11 +6955,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 9 SrCO3 added: 4.5000e-02 -Log Sigma pi: -8.5736e+00 -XAragonite: 7.4675e-02 -XStrontianite: 9.2532e-01 -XCa: 8.1313e-01 -XSr: 1.8687e-01 +Log Sigma pi: -8.5738e+00 +XAragonite: 7.4636e-02 +XStrontianite: 9.2536e-01 +XCa: 8.1303e-01 +XSr: 1.8697e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6968,11 +6968,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 10 SrCO3 added: 5.0000e-02 -Log Sigma pi: -8.5934e+00 -XAragonite: 7.1091e-02 -XStrontianite: 9.2891e-01 -XCa: 8.0358e-01 -XSr: 1.9642e-01 +Log Sigma pi: -8.5936e+00 +XAragonite: 7.1051e-02 +XStrontianite: 9.2895e-01 +XCa: 8.0347e-01 +XSr: 1.9653e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6981,11 +6981,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 11 SrCO3 added: 5.5000e-02 -Log Sigma pi: -8.6117e+00 -XAragonite: 6.7891e-02 -XStrontianite: 9.3211e-01 -XCa: 7.9435e-01 -XSr: 2.0565e-01 +Log Sigma pi: -8.6120e+00 +XAragonite: 6.7852e-02 +XStrontianite: 9.3215e-01 +XCa: 7.9424e-01 +XSr: 2.0576e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -6994,11 +6994,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 12 SrCO3 added: 6.0000e-02 -Log Sigma pi: -8.6288e+00 -XAragonite: 6.5012e-02 -XStrontianite: 9.3499e-01 -XCa: 7.8543e-01 -XSr: 2.1457e-01 +Log Sigma pi: -8.6290e+00 +XAragonite: 6.4974e-02 +XStrontianite: 9.3503e-01 +XCa: 7.8531e-01 +XSr: 2.1469e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7007,11 +7007,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 13 SrCO3 added: 6.5000e-02 -Log Sigma pi: -8.6446e+00 -XAragonite: 6.2405e-02 -XStrontianite: 9.3760e-01 -XCa: 7.7679e-01 -XSr: 2.2321e-01 +Log Sigma pi: -8.6448e+00 +XAragonite: 6.2367e-02 +XStrontianite: 9.3763e-01 +XCa: 7.7667e-01 +XSr: 2.2333e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7020,11 +7020,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 14 SrCO3 added: 7.0000e-02 -Log Sigma pi: -8.6594e+00 -XAragonite: 6.0029e-02 -XStrontianite: 9.3997e-01 -XCa: 7.6842e-01 -XSr: 2.3158e-01 +Log Sigma pi: -8.6597e+00 +XAragonite: 5.9992e-02 +XStrontianite: 9.4001e-01 +XCa: 7.6829e-01 +XSr: 2.3171e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7033,11 +7033,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 15 SrCO3 added: 7.5000e-02 -Log Sigma pi: -8.6734e+00 -XAragonite: 5.7853e-02 -XStrontianite: 9.4215e-01 -XCa: 7.6029e-01 -XSr: 2.3971e-01 +Log Sigma pi: -8.6736e+00 +XAragonite: 5.7816e-02 +XStrontianite: 9.4218e-01 +XCa: 7.6015e-01 +XSr: 2.3985e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7046,11 +7046,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 16 SrCO3 added: 8.0000e-02 -Log Sigma pi: -8.6865e+00 -XAragonite: 5.5851e-02 -XStrontianite: 9.4415e-01 -XCa: 7.5239e-01 -XSr: 2.4761e-01 +Log Sigma pi: -8.6867e+00 +XAragonite: 5.5815e-02 +XStrontianite: 9.4419e-01 +XCa: 7.5225e-01 +XSr: 2.4775e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7059,11 +7059,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 17 SrCO3 added: 8.5000e-02 -Log Sigma pi: -8.6989e+00 -XAragonite: 5.4001e-02 -XStrontianite: 9.4600e-01 -XCa: 7.4471e-01 -XSr: 2.5529e-01 +Log Sigma pi: -8.6991e+00 +XAragonite: 5.3966e-02 +XStrontianite: 9.4603e-01 +XCa: 7.4456e-01 +XSr: 2.5544e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7072,11 +7072,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 18 SrCO3 added: 9.0000e-02 -Log Sigma pi: -8.7106e+00 -XAragonite: 5.2285e-02 -XStrontianite: 9.4771e-01 -XCa: 7.3723e-01 -XSr: 2.6277e-01 +Log Sigma pi: -8.7108e+00 +XAragonite: 5.2251e-02 +XStrontianite: 9.4775e-01 +XCa: 7.3708e-01 +XSr: 2.6292e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7085,11 +7085,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 19 SrCO3 added: 9.5000e-02 -Log Sigma pi: -8.7217e+00 -XAragonite: 5.0689e-02 -XStrontianite: 9.4931e-01 -XCa: 7.2995e-01 -XSr: 2.7005e-01 +Log Sigma pi: -8.7220e+00 +XAragonite: 5.0655e-02 +XStrontianite: 9.4934e-01 +XCa: 7.2980e-01 +XSr: 2.7020e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7098,11 +7098,11 @@ Misc 2: 8.5786e-01 Simulation number: 5 Reaction step number: 20 SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7323e+00 -XAragonite: 4.9199e-02 -XStrontianite: 9.5080e-01 -XCa: 7.2285e-01 -XSr: 2.7715e-01 +Log Sigma pi: -8.7325e+00 +XAragonite: 4.9166e-02 +XStrontianite: 9.5083e-01 +XCa: 7.2269e-01 +XSr: 2.7731e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7117,11 +7117,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 1 SrCO3 added: 1.0000e-01 -Log Sigma pi: -8.7323e+00 -XAragonite: 4.9199e-02 -XStrontianite: 9.5080e-01 -XCa: 7.2285e-01 -XSr: 2.7715e-01 +Log Sigma pi: -8.7325e+00 +XAragonite: 4.9166e-02 +XStrontianite: 9.5083e-01 +XCa: 7.2269e-01 +XSr: 2.7731e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7130,11 +7130,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 2 SrCO3 added: 2.0000e-01 -Log Sigma pi: -8.8736e+00 -XAragonite: 3.1644e-02 -XStrontianite: 9.6836e-01 -XCa: 6.0934e-01 -XSr: 3.9066e-01 +Log Sigma pi: -8.8738e+00 +XAragonite: 3.1620e-02 +XStrontianite: 9.6838e-01 +XCa: 6.0914e-01 +XSr: 3.9086e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7143,11 +7143,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 3 SrCO3 added: 3.0000e-01 -Log Sigma pi: -8.9506e+00 -XAragonite: 2.3703e-02 -XStrontianite: 9.7630e-01 -XCa: 5.3013e-01 -XSr: 4.6987e-01 +Log Sigma pi: -8.9508e+00 +XAragonite: 2.3684e-02 +XStrontianite: 9.7632e-01 +XCa: 5.2990e-01 +XSr: 4.7010e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7156,11 +7156,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 4 SrCO3 added: 4.0000e-01 -Log Sigma pi: -9.0006e+00 -XAragonite: 1.9069e-02 -XStrontianite: 9.8093e-01 -XCa: 4.7057e-01 -XSr: 5.2943e-01 +Log Sigma pi: -9.0008e+00 +XAragonite: 1.9053e-02 +XStrontianite: 9.8095e-01 +XCa: 4.7034e-01 +XSr: 5.2966e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7169,11 +7169,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 5 SrCO3 added: 5.0000e-01 -Log Sigma pi: -9.0363e+00 -XAragonite: 1.6001e-02 -XStrontianite: 9.8400e-01 -XCa: 4.2376e-01 -XSr: 5.7624e-01 +Log Sigma pi: -9.0365e+00 +XAragonite: 1.5987e-02 +XStrontianite: 9.8401e-01 +XCa: 4.2353e-01 +XSr: 5.7647e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7182,11 +7182,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 6 SrCO3 added: 6.0000e-01 -Log Sigma pi: -9.0633e+00 -XAragonite: 1.3808e-02 -XStrontianite: 9.8619e-01 -XCa: 3.8581e-01 -XSr: 6.1419e-01 +Log Sigma pi: -9.0634e+00 +XAragonite: 1.3796e-02 +XStrontianite: 9.8620e-01 +XCa: 3.8559e-01 +XSr: 6.1441e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7195,11 +7195,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 7 SrCO3 added: 7.0000e-01 -Log Sigma pi: -9.0844e+00 -XAragonite: 1.2157e-02 -XStrontianite: 9.8784e-01 -XCa: 3.5434e-01 -XSr: 6.4566e-01 +Log Sigma pi: -9.0846e+00 +XAragonite: 1.2146e-02 +XStrontianite: 9.8785e-01 +XCa: 3.5412e-01 +XSr: 6.4588e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7208,11 +7208,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 8 SrCO3 added: 8.0000e-01 -Log Sigma pi: -9.1015e+00 -XAragonite: 1.0867e-02 -XStrontianite: 9.8913e-01 -XCa: 3.2777e-01 -XSr: 6.7223e-01 +Log Sigma pi: -9.1017e+00 +XAragonite: 1.0857e-02 +XStrontianite: 9.8914e-01 +XCa: 3.2755e-01 +XSr: 6.7245e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7221,11 +7221,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 9 SrCO3 added: 9.0000e-01 -Log Sigma pi: -9.1156e+00 -XAragonite: 9.8291e-03 -XStrontianite: 9.9017e-01 -XCa: 3.0500e-01 -XSr: 6.9500e-01 +Log Sigma pi: -9.1158e+00 +XAragonite: 9.8198e-03 +XStrontianite: 9.9018e-01 +XCa: 3.0479e-01 +XSr: 6.9521e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7234,11 +7234,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 10 SrCO3 added: 1 -Log Sigma pi: -9.1275e+00 -XAragonite: 8.9753e-03 -XStrontianite: 9.9102e-01 -XCa: 2.8526e-01 -XSr: 7.1474e-01 +Log Sigma pi: -9.1277e+00 +XAragonite: 8.9667e-03 +XStrontianite: 9.9103e-01 +XCa: 2.8506e-01 +XSr: 7.1494e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7247,11 +7247,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 11 SrCO3 added: 1.1000e+00 -Log Sigma pi: -9.1377e+00 -XAragonite: 8.2601e-03 -XStrontianite: 9.9174e-01 -XCa: 2.6796e-01 -XSr: 7.3204e-01 +Log Sigma pi: -9.1378e+00 +XAragonite: 8.2521e-03 +XStrontianite: 9.9175e-01 +XCa: 2.6777e-01 +XSr: 7.3223e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7260,11 +7260,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 12 SrCO3 added: 1.2000e+00 -Log Sigma pi: -9.1465e+00 -XAragonite: 7.6520e-03 -XStrontianite: 9.9235e-01 -XCa: 2.5268e-01 -XSr: 7.4732e-01 +Log Sigma pi: -9.1466e+00 +XAragonite: 7.6445e-03 +XStrontianite: 9.9236e-01 +XCa: 2.5249e-01 +XSr: 7.4751e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7273,11 +7273,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 13 SrCO3 added: 1.3000e+00 -Log Sigma pi: -9.1542e+00 -XAragonite: 7.1283e-03 -XStrontianite: 9.9287e-01 -XCa: 2.3907e-01 -XSr: 7.6093e-01 +Log Sigma pi: -9.1543e+00 +XAragonite: 7.1213e-03 +XStrontianite: 9.9288e-01 +XCa: 2.3889e-01 +XSr: 7.6111e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7286,11 +7286,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 14 SrCO3 added: 1.4000e+00 -Log Sigma pi: -9.1610e+00 -XAragonite: 6.6725e-03 +Log Sigma pi: -9.1611e+00 +XAragonite: 6.6659e-03 XStrontianite: 9.9333e-01 -XCa: 2.2688e-01 -XSr: 7.7312e-01 +XCa: 2.2670e-01 +XSr: 7.7330e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7299,11 +7299,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 15 SrCO3 added: 1.5000e+00 -Log Sigma pi: -9.1670e+00 -XAragonite: 6.2720e-03 +Log Sigma pi: -9.1671e+00 +XAragonite: 6.2658e-03 XStrontianite: 9.9373e-01 -XCa: 2.1588e-01 -XSr: 7.8412e-01 +XCa: 2.1571e-01 +XSr: 7.8429e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7312,11 +7312,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 16 SrCO3 added: 1.6000e+00 -Log Sigma pi: -9.1724e+00 -XAragonite: 5.9173e-03 -XStrontianite: 9.9408e-01 -XCa: 2.0591e-01 -XSr: 7.9409e-01 +Log Sigma pi: -9.1725e+00 +XAragonite: 5.9115e-03 +XStrontianite: 9.9409e-01 +XCa: 2.0574e-01 +XSr: 7.9426e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7325,11 +7325,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 17 SrCO3 added: 1.7000e+00 -Log Sigma pi: -9.1772e+00 -XAragonite: 5.6010e-03 +Log Sigma pi: -9.1773e+00 +XAragonite: 5.5954e-03 XStrontianite: 9.9440e-01 -XCa: 1.9683e-01 -XSr: 8.0317e-01 +XCa: 1.9667e-01 +XSr: 8.0333e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7338,11 +7338,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 18 SrCO3 added: 1.8000e+00 -Log Sigma pi: -9.1816e+00 -XAragonite: 5.3170e-03 -XStrontianite: 9.9468e-01 -XCa: 1.8852e-01 -XSr: 8.1148e-01 +Log Sigma pi: -9.1817e+00 +XAragonite: 5.3117e-03 +XStrontianite: 9.9469e-01 +XCa: 1.8837e-01 +XSr: 8.1163e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7351,11 +7351,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 19 SrCO3 added: 1.9000e+00 -Log Sigma pi: -9.1856e+00 -XAragonite: 5.0606e-03 +Log Sigma pi: -9.1857e+00 +XAragonite: 5.0555e-03 XStrontianite: 9.9494e-01 -XCa: 1.8089e-01 -XSr: 8.1911e-01 +XCa: 1.8074e-01 +XSr: 8.1926e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7364,11 +7364,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 20 SrCO3 added: 2 -Log Sigma pi: -9.1892e+00 -XAragonite: 4.8280e-03 -XStrontianite: 9.9517e-01 -XCa: 1.7386e-01 -XSr: 8.2614e-01 +Log Sigma pi: -9.1893e+00 +XAragonite: 4.8231e-03 +XStrontianite: 9.9518e-01 +XCa: 1.7372e-01 +XSr: 8.2628e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7377,11 +7377,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 21 SrCO3 added: 2.1000e+00 -Log Sigma pi: -9.1926e+00 -XAragonite: 4.6159e-03 -XStrontianite: 9.9538e-01 -XCa: 1.6736e-01 -XSr: 8.3264e-01 +Log Sigma pi: -9.1927e+00 +XAragonite: 4.6113e-03 +XStrontianite: 9.9539e-01 +XCa: 1.6722e-01 +XSr: 8.3278e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7391,10 +7391,10 @@ Simulation number: 6 Reaction step number: 22 SrCO3 added: 2.2000e+00 Log Sigma pi: -9.1957e+00 -XAragonite: 4.4218e-03 +XAragonite: 4.4173e-03 XStrontianite: 9.9558e-01 -XCa: 1.6133e-01 -XSr: 8.3867e-01 +XCa: 1.6119e-01 +XSr: 8.3881e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7403,11 +7403,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 23 SrCO3 added: 2.3000e+00 -Log Sigma pi: -9.1985e+00 -XAragonite: 4.2435e-03 +Log Sigma pi: -9.1986e+00 +XAragonite: 4.2392e-03 XStrontianite: 9.9576e-01 -XCa: 1.5573e-01 -XSr: 8.4427e-01 +XCa: 1.5559e-01 +XSr: 8.4441e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7417,10 +7417,10 @@ Simulation number: 6 Reaction step number: 24 SrCO3 added: 2.4000e+00 Log Sigma pi: -9.2012e+00 -XAragonite: 4.0790e-03 -XStrontianite: 9.9592e-01 -XCa: 1.5050e-01 -XSr: 8.4950e-01 +XAragonite: 4.0749e-03 +XStrontianite: 9.9593e-01 +XCa: 1.5037e-01 +XSr: 8.4963e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7429,11 +7429,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 25 SrCO3 added: 2.5000e+00 -Log Sigma pi: -9.2036e+00 -XAragonite: 3.9269e-03 -XStrontianite: 9.9607e-01 -XCa: 1.4561e-01 -XSr: 8.5439e-01 +Log Sigma pi: -9.2037e+00 +XAragonite: 3.9229e-03 +XStrontianite: 9.9608e-01 +XCa: 1.4548e-01 +XSr: 8.5452e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7442,11 +7442,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 26 SrCO3 added: 2.6000e+00 -Log Sigma pi: -9.2059e+00 -XAragonite: 3.7858e-03 -XStrontianite: 9.9621e-01 -XCa: 1.4103e-01 -XSr: 8.5897e-01 +Log Sigma pi: -9.2060e+00 +XAragonite: 3.7819e-03 +XStrontianite: 9.9622e-01 +XCa: 1.4091e-01 +XSr: 8.5909e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7455,11 +7455,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 27 SrCO3 added: 2.7000e+00 -Log Sigma pi: -9.2080e+00 -XAragonite: 3.6545e-03 +Log Sigma pi: -9.2081e+00 +XAragonite: 3.6507e-03 XStrontianite: 9.9635e-01 -XCa: 1.3674e-01 -XSr: 8.6326e-01 +XCa: 1.3662e-01 +XSr: 8.6338e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7468,11 +7468,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 28 SrCO3 added: 2.8000e+00 -Log Sigma pi: -9.2100e+00 -XAragonite: 3.5320e-03 +Log Sigma pi: -9.2101e+00 +XAragonite: 3.5284e-03 XStrontianite: 9.9647e-01 -XCa: 1.3269e-01 -XSr: 8.6731e-01 +XCa: 1.3258e-01 +XSr: 8.6742e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7482,10 +7482,10 @@ Simulation number: 6 Reaction step number: 29 SrCO3 added: 2.9000e+00 Log Sigma pi: -9.2119e+00 -XAragonite: 3.4175e-03 -XStrontianite: 9.9658e-01 -XCa: 1.2889e-01 -XSr: 8.7111e-01 +XAragonite: 3.4140e-03 +XStrontianite: 9.9659e-01 +XCa: 1.2877e-01 +XSr: 8.7123e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7495,10 +7495,10 @@ Simulation number: 6 Reaction step number: 30 SrCO3 added: 3 Log Sigma pi: -9.2137e+00 -XAragonite: 3.3103e-03 +XAragonite: 3.3069e-03 XStrontianite: 9.9669e-01 -XCa: 1.2529e-01 -XSr: 8.7471e-01 +XCa: 1.2518e-01 +XSr: 8.7482e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7507,11 +7507,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 31 SrCO3 added: 3.1000e+00 -Log Sigma pi: -9.2153e+00 -XAragonite: 3.2096e-03 +Log Sigma pi: -9.2154e+00 +XAragonite: 3.2063e-03 XStrontianite: 9.9679e-01 -XCa: 1.2189e-01 -XSr: 8.7811e-01 +XCa: 1.2178e-01 +XSr: 8.7822e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7521,10 +7521,10 @@ Simulation number: 6 Reaction step number: 32 SrCO3 added: 3.2000e+00 Log Sigma pi: -9.2169e+00 -XAragonite: 3.1148e-03 +XAragonite: 3.1116e-03 XStrontianite: 9.9689e-01 -XCa: 1.1867e-01 -XSr: 8.8133e-01 +XCa: 1.1856e-01 +XSr: 8.8144e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7534,10 +7534,10 @@ Simulation number: 6 Reaction step number: 33 SrCO3 added: 3.3000e+00 Log Sigma pi: -9.2184e+00 -XAragonite: 3.0255e-03 -XStrontianite: 9.9697e-01 -XCa: 1.1562e-01 -XSr: 8.8438e-01 +XAragonite: 3.0224e-03 +XStrontianite: 9.9698e-01 +XCa: 1.1551e-01 +XSr: 8.8449e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7547,10 +7547,10 @@ Simulation number: 6 Reaction step number: 34 SrCO3 added: 3.4000e+00 Log Sigma pi: -9.2198e+00 -XAragonite: 2.9412e-03 +XAragonite: 2.9382e-03 XStrontianite: 9.9706e-01 -XCa: 1.1272e-01 -XSr: 8.8728e-01 +XCa: 1.1262e-01 +XSr: 8.8738e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7560,10 +7560,10 @@ Simulation number: 6 Reaction step number: 35 SrCO3 added: 3.5000e+00 Log Sigma pi: -9.2211e+00 -XAragonite: 2.8615e-03 +XAragonite: 2.8585e-03 XStrontianite: 9.9714e-01 -XCa: 1.0996e-01 -XSr: 8.9004e-01 +XCa: 1.0986e-01 +XSr: 8.9014e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7572,11 +7572,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 36 SrCO3 added: 3.6000e+00 -Log Sigma pi: -9.2223e+00 -XAragonite: 2.7860e-03 -XStrontianite: 9.9721e-01 -XCa: 1.0734e-01 -XSr: 8.9266e-01 +Log Sigma pi: -9.2224e+00 +XAragonite: 2.7831e-03 +XStrontianite: 9.9722e-01 +XCa: 1.0724e-01 +XSr: 8.9276e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7585,11 +7585,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 37 SrCO3 added: 3.7000e+00 -Log Sigma pi: -9.2235e+00 -XAragonite: 2.7144e-03 +Log Sigma pi: -9.2236e+00 +XAragonite: 2.7116e-03 XStrontianite: 9.9729e-01 -XCa: 1.0483e-01 -XSr: 8.9517e-01 +XCa: 1.0474e-01 +XSr: 8.9526e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7599,10 +7599,10 @@ Simulation number: 6 Reaction step number: 38 SrCO3 added: 3.8000e+00 Log Sigma pi: -9.2247e+00 -XAragonite: 2.6464e-03 -XStrontianite: 9.9735e-01 -XCa: 1.0245e-01 -XSr: 8.9755e-01 +XAragonite: 2.6436e-03 +XStrontianite: 9.9736e-01 +XCa: 1.0235e-01 +XSr: 8.9765e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7612,10 +7612,10 @@ Simulation number: 6 Reaction step number: 39 SrCO3 added: 3.9000e+00 Log Sigma pi: -9.2258e+00 -XAragonite: 2.5817e-03 +XAragonite: 2.5790e-03 XStrontianite: 9.9742e-01 -XCa: 1.0016e-01 -XSr: 8.9984e-01 +XCa: 1.0007e-01 +XSr: 8.9993e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7625,10 +7625,10 @@ Simulation number: 6 Reaction step number: 40 SrCO3 added: 4 Log Sigma pi: -9.2268e+00 -XAragonite: 2.5201e-03 +XAragonite: 2.5175e-03 XStrontianite: 9.9748e-01 -XCa: 9.7983e-02 -XSr: 9.0202e-01 +XCa: 9.7891e-02 +XSr: 9.0211e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7638,10 +7638,10 @@ Simulation number: 6 Reaction step number: 41 SrCO3 added: 4.1000e+00 Log Sigma pi: -9.2278e+00 -XAragonite: 2.4614e-03 +XAragonite: 2.4588e-03 XStrontianite: 9.9754e-01 -XCa: 9.5894e-02 -XSr: 9.0411e-01 +XCa: 9.5804e-02 +XSr: 9.0420e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7650,11 +7650,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 42 SrCO3 added: 4.2000e+00 -Log Sigma pi: -9.2287e+00 -XAragonite: 2.4054e-03 -XStrontianite: 9.9759e-01 -XCa: 9.3893e-02 -XSr: 9.0611e-01 +Log Sigma pi: -9.2288e+00 +XAragonite: 2.4029e-03 +XStrontianite: 9.9760e-01 +XCa: 9.3804e-02 +XSr: 9.0620e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7663,11 +7663,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 43 SrCO3 added: 4.3000e+00 -Log Sigma pi: -9.2296e+00 -XAragonite: 2.3518e-03 +Log Sigma pi: -9.2297e+00 +XAragonite: 2.3494e-03 XStrontianite: 9.9765e-01 -XCa: 9.1974e-02 -XSr: 9.0803e-01 +XCa: 9.1887e-02 +XSr: 9.0811e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7676,11 +7676,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 44 SrCO3 added: 4.4000e+00 -Log Sigma pi: -9.2305e+00 -XAragonite: 2.3006e-03 +Log Sigma pi: -9.2306e+00 +XAragonite: 2.2982e-03 XStrontianite: 9.9770e-01 -XCa: 9.0132e-02 -XSr: 9.0987e-01 +XCa: 9.0046e-02 +XSr: 9.0995e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7689,11 +7689,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 45 SrCO3 added: 4.5000e+00 -Log Sigma pi: -9.2313e+00 -XAragonite: 2.2516e-03 +Log Sigma pi: -9.2314e+00 +XAragonite: 2.2493e-03 XStrontianite: 9.9775e-01 -XCa: 8.8362e-02 -XSr: 9.1164e-01 +XCa: 8.8278e-02 +XSr: 9.1172e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7702,11 +7702,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 46 SrCO3 added: 4.6000e+00 -Log Sigma pi: -9.2321e+00 -XAragonite: 2.2047e-03 +Log Sigma pi: -9.2322e+00 +XAragonite: 2.2024e-03 XStrontianite: 9.9780e-01 -XCa: 8.6660e-02 -XSr: 9.1334e-01 +XCa: 8.6578e-02 +XSr: 9.1342e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7716,10 +7716,10 @@ Simulation number: 6 Reaction step number: 47 SrCO3 added: 4.7000e+00 Log Sigma pi: -9.2329e+00 -XAragonite: 2.1596e-03 +XAragonite: 2.1574e-03 XStrontianite: 9.9784e-01 -XCa: 8.5023e-02 -XSr: 9.1498e-01 +XCa: 8.4942e-02 +XSr: 9.1506e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7728,11 +7728,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 48 SrCO3 added: 4.8000e+00 -Log Sigma pi: -9.2336e+00 -XAragonite: 2.1164e-03 -XStrontianite: 9.9788e-01 -XCa: 8.3447e-02 -XSr: 9.1655e-01 +Log Sigma pi: -9.2337e+00 +XAragonite: 2.1142e-03 +XStrontianite: 9.9789e-01 +XCa: 8.3367e-02 +XSr: 9.1663e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7742,10 +7742,10 @@ Simulation number: 6 Reaction step number: 49 SrCO3 added: 4.9000e+00 Log Sigma pi: -9.2344e+00 -XAragonite: 2.0748e-03 +XAragonite: 2.0727e-03 XStrontianite: 9.9793e-01 -XCa: 8.1929e-02 -XSr: 9.1807e-01 +XCa: 8.1850e-02 +XSr: 9.1815e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7754,11 +7754,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 50 SrCO3 added: 5 -Log Sigma pi: -9.2350e+00 -XAragonite: 2.0349e-03 +Log Sigma pi: -9.2351e+00 +XAragonite: 2.0328e-03 XStrontianite: 9.9797e-01 -XCa: 8.0464e-02 -XSr: 9.1954e-01 +XCa: 8.0387e-02 +XSr: 9.1961e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7768,10 +7768,10 @@ Simulation number: 6 Reaction step number: 51 SrCO3 added: 5.1000e+00 Log Sigma pi: -9.2357e+00 -XAragonite: 1.9965e-03 -XStrontianite: 9.9800e-01 -XCa: 7.9051e-02 -XSr: 9.2095e-01 +XAragonite: 1.9944e-03 +XStrontianite: 9.9801e-01 +XCa: 7.8975e-02 +XSr: 9.2102e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7780,11 +7780,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 52 SrCO3 added: 5.2000e+00 -Log Sigma pi: -9.2363e+00 -XAragonite: 1.9595e-03 +Log Sigma pi: -9.2364e+00 +XAragonite: 1.9574e-03 XStrontianite: 9.9804e-01 -XCa: 7.7687e-02 -XSr: 9.2231e-01 +XCa: 7.7612e-02 +XSr: 9.2239e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7793,11 +7793,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 53 SrCO3 added: 5.3000e+00 -Log Sigma pi: -9.2369e+00 -XAragonite: 1.9238e-03 +Log Sigma pi: -9.2370e+00 +XAragonite: 1.9218e-03 XStrontianite: 9.9808e-01 -XCa: 7.6370e-02 -XSr: 9.2363e-01 +XCa: 7.6296e-02 +XSr: 9.2370e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7806,11 +7806,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 54 SrCO3 added: 5.4000e+00 -Log Sigma pi: -9.2375e+00 -XAragonite: 1.8895e-03 +Log Sigma pi: -9.2376e+00 +XAragonite: 1.8875e-03 XStrontianite: 9.9811e-01 -XCa: 7.5096e-02 -XSr: 9.2490e-01 +XCa: 7.5023e-02 +XSr: 9.2498e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7820,10 +7820,10 @@ Simulation number: 6 Reaction step number: 55 SrCO3 added: 5.5000e+00 Log Sigma pi: -9.2381e+00 -XAragonite: 1.8563e-03 -XStrontianite: 9.9814e-01 -XCa: 7.3864e-02 -XSr: 9.2614e-01 +XAragonite: 1.8544e-03 +XStrontianite: 9.9815e-01 +XCa: 7.3792e-02 +XSr: 9.2621e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7833,10 +7833,10 @@ Simulation number: 6 Reaction step number: 56 SrCO3 added: 5.6000e+00 Log Sigma pi: -9.2387e+00 -XAragonite: 1.8243e-03 +XAragonite: 1.8224e-03 XStrontianite: 9.9818e-01 -XCa: 7.2672e-02 -XSr: 9.2733e-01 +XCa: 7.2601e-02 +XSr: 9.2740e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7846,10 +7846,10 @@ Simulation number: 6 Reaction step number: 57 SrCO3 added: 5.7000e+00 Log Sigma pi: -9.2392e+00 -XAragonite: 1.7934e-03 +XAragonite: 1.7915e-03 XStrontianite: 9.9821e-01 -XCa: 7.1518e-02 -XSr: 9.2848e-01 +XCa: 7.1448e-02 +XSr: 9.2855e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7859,10 +7859,10 @@ Simulation number: 6 Reaction step number: 58 SrCO3 added: 5.8000e+00 Log Sigma pi: -9.2397e+00 -XAragonite: 1.7635e-03 +XAragonite: 1.7616e-03 XStrontianite: 9.9824e-01 -XCa: 7.0400e-02 -XSr: 9.2960e-01 +XCa: 7.0331e-02 +XSr: 9.2967e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7872,10 +7872,10 @@ Simulation number: 6 Reaction step number: 59 SrCO3 added: 5.9000e+00 Log Sigma pi: -9.2402e+00 -XAragonite: 1.7345e-03 +XAragonite: 1.7327e-03 XStrontianite: 9.9827e-01 -XCa: 6.9317e-02 -XSr: 9.3068e-01 +XCa: 6.9249e-02 +XSr: 9.3075e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7885,10 +7885,10 @@ Simulation number: 6 Reaction step number: 60 SrCO3 added: 6 Log Sigma pi: -9.2407e+00 -XAragonite: 1.7066e-03 -XStrontianite: 9.9829e-01 -XCa: 6.8266e-02 -XSr: 9.3173e-01 +XAragonite: 1.7048e-03 +XStrontianite: 9.9830e-01 +XCa: 6.8199e-02 +XSr: 9.3180e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7898,10 +7898,10 @@ Simulation number: 6 Reaction step number: 61 SrCO3 added: 6.1000e+00 Log Sigma pi: -9.2412e+00 -XAragonite: 1.6795e-03 +XAragonite: 1.6777e-03 XStrontianite: 9.9832e-01 -XCa: 6.7247e-02 -XSr: 9.3275e-01 +XCa: 6.7181e-02 +XSr: 9.3282e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7911,10 +7911,10 @@ Simulation number: 6 Reaction step number: 62 SrCO3 added: 6.2000e+00 Log Sigma pi: -9.2416e+00 -XAragonite: 1.6532e-03 +XAragonite: 1.6515e-03 XStrontianite: 9.9835e-01 -XCa: 6.6258e-02 -XSr: 9.3374e-01 +XCa: 6.6192e-02 +XSr: 9.3381e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7923,11 +7923,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 63 SrCO3 added: 6.3000e+00 -Log Sigma pi: -9.2420e+00 -XAragonite: 1.6278e-03 +Log Sigma pi: -9.2421e+00 +XAragonite: 1.6261e-03 XStrontianite: 9.9837e-01 -XCa: 6.5297e-02 -XSr: 9.3470e-01 +XCa: 6.5233e-02 +XSr: 9.3477e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7937,10 +7937,10 @@ Simulation number: 6 Reaction step number: 64 SrCO3 added: 6.4000e+00 Log Sigma pi: -9.2425e+00 -XAragonite: 1.6031e-03 +XAragonite: 1.6014e-03 XStrontianite: 9.9840e-01 -XCa: 6.4364e-02 -XSr: 9.3564e-01 +XCa: 6.4301e-02 +XSr: 9.3570e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7950,10 +7950,10 @@ Simulation number: 6 Reaction step number: 65 SrCO3 added: 6.5000e+00 Log Sigma pi: -9.2429e+00 -XAragonite: 1.5792e-03 +XAragonite: 1.5775e-03 XStrontianite: 9.9842e-01 -XCa: 6.3457e-02 -XSr: 9.3654e-01 +XCa: 6.3395e-02 +XSr: 9.3661e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7963,10 +7963,10 @@ Simulation number: 6 Reaction step number: 66 SrCO3 added: 6.6000e+00 Log Sigma pi: -9.2433e+00 -XAragonite: 1.5560e-03 -XStrontianite: 9.9844e-01 -XCa: 6.2576e-02 -XSr: 9.3742e-01 +XAragonite: 1.5543e-03 +XStrontianite: 9.9845e-01 +XCa: 6.2514e-02 +XSr: 9.3749e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7976,10 +7976,10 @@ Simulation number: 6 Reaction step number: 67 SrCO3 added: 6.7000e+00 Log Sigma pi: -9.2437e+00 -XAragonite: 1.5334e-03 +XAragonite: 1.5318e-03 XStrontianite: 9.9847e-01 -XCa: 6.1718e-02 -XSr: 9.3828e-01 +XCa: 6.1658e-02 +XSr: 9.3834e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -7989,10 +7989,10 @@ Simulation number: 6 Reaction step number: 68 SrCO3 added: 6.8000e+00 Log Sigma pi: -9.2441e+00 -XAragonite: 1.5115e-03 +XAragonite: 1.5099e-03 XStrontianite: 9.9849e-01 -XCa: 6.0884e-02 -XSr: 9.3912e-01 +XCa: 6.0824e-02 +XSr: 9.3918e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8001,11 +8001,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 69 SrCO3 added: 6.9000e+00 -Log Sigma pi: -9.2444e+00 -XAragonite: 1.4902e-03 +Log Sigma pi: -9.2445e+00 +XAragonite: 1.4887e-03 XStrontianite: 9.9851e-01 -XCa: 6.0073e-02 -XSr: 9.3993e-01 +XCa: 6.0013e-02 +XSr: 9.3999e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8015,10 +8015,10 @@ Simulation number: 6 Reaction step number: 70 SrCO3 added: 7 Log Sigma pi: -9.2448e+00 -XAragonite: 1.4695e-03 +XAragonite: 1.4680e-03 XStrontianite: 9.9853e-01 -XCa: 5.9282e-02 -XSr: 9.4072e-01 +XCa: 5.9223e-02 +XSr: 9.4078e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8027,11 +8027,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 71 SrCO3 added: 7.1000e+00 -Log Sigma pi: -9.2451e+00 -XAragonite: 1.4494e-03 +Log Sigma pi: -9.2452e+00 +XAragonite: 1.4479e-03 XStrontianite: 9.9855e-01 -XCa: 5.8512e-02 -XSr: 9.4149e-01 +XCa: 5.8454e-02 +XSr: 9.4155e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8041,10 +8041,10 @@ Simulation number: 6 Reaction step number: 72 SrCO3 added: 7.2000e+00 Log Sigma pi: -9.2455e+00 -XAragonite: 1.4298e-03 +XAragonite: 1.4283e-03 XStrontianite: 9.9857e-01 -XCa: 5.7762e-02 -XSr: 9.4224e-01 +XCa: 5.7705e-02 +XSr: 9.4230e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8054,10 +8054,10 @@ Simulation number: 6 Reaction step number: 73 SrCO3 added: 7.3000e+00 Log Sigma pi: -9.2458e+00 -XAragonite: 1.4108e-03 +XAragonite: 1.4093e-03 XStrontianite: 9.9859e-01 -XCa: 5.7031e-02 -XSr: 9.4297e-01 +XCa: 5.6974e-02 +XSr: 9.4303e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8066,11 +8066,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 74 SrCO3 added: 7.4000e+00 -Log Sigma pi: -9.2461e+00 -XAragonite: 1.3922e-03 +Log Sigma pi: -9.2462e+00 +XAragonite: 1.3907e-03 XStrontianite: 9.9861e-01 -XCa: 5.6318e-02 -XSr: 9.4368e-01 +XCa: 5.6262e-02 +XSr: 9.4374e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8080,10 +8080,10 @@ Simulation number: 6 Reaction step number: 75 SrCO3 added: 7.5000e+00 Log Sigma pi: -9.2465e+00 -XAragonite: 1.3741e-03 +XAragonite: 1.3727e-03 XStrontianite: 9.9863e-01 -XCa: 5.5623e-02 -XSr: 9.4438e-01 +XCa: 5.5567e-02 +XSr: 9.4443e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8093,10 +8093,10 @@ Simulation number: 6 Reaction step number: 76 SrCO3 added: 7.6000e+00 Log Sigma pi: -9.2468e+00 -XAragonite: 1.3565e-03 +XAragonite: 1.3551e-03 XStrontianite: 9.9864e-01 -XCa: 5.4944e-02 -XSr: 9.4506e-01 +XCa: 5.4890e-02 +XSr: 9.4511e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8106,10 +8106,10 @@ Simulation number: 6 Reaction step number: 77 SrCO3 added: 7.7000e+00 Log Sigma pi: -9.2471e+00 -XAragonite: 1.3393e-03 +XAragonite: 1.3379e-03 XStrontianite: 9.9866e-01 -XCa: 5.4282e-02 -XSr: 9.4572e-01 +XCa: 5.4228e-02 +XSr: 9.4577e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8119,10 +8119,10 @@ Simulation number: 6 Reaction step number: 78 SrCO3 added: 7.8000e+00 Log Sigma pi: -9.2474e+00 -XAragonite: 1.3226e-03 +XAragonite: 1.3212e-03 XStrontianite: 9.9868e-01 -XCa: 5.3636e-02 -XSr: 9.4636e-01 +XCa: 5.3583e-02 +XSr: 9.4642e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8131,11 +8131,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 79 SrCO3 added: 7.9000e+00 -Log Sigma pi: -9.2476e+00 -XAragonite: 1.3063e-03 -XStrontianite: 9.9869e-01 -XCa: 5.3005e-02 -XSr: 9.4699e-01 +Log Sigma pi: -9.2477e+00 +XAragonite: 1.3049e-03 +XStrontianite: 9.9870e-01 +XCa: 5.2952e-02 +XSr: 9.4705e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8145,10 +8145,10 @@ Simulation number: 6 Reaction step number: 80 SrCO3 added: 8 Log Sigma pi: -9.2479e+00 -XAragonite: 1.2903e-03 +XAragonite: 1.2890e-03 XStrontianite: 9.9871e-01 -XCa: 5.2389e-02 -XSr: 9.4761e-01 +XCa: 5.2337e-02 +XSr: 9.4766e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8158,10 +8158,10 @@ Simulation number: 6 Reaction step number: 81 SrCO3 added: 8.1000e+00 Log Sigma pi: -9.2482e+00 -XAragonite: 1.2748e-03 +XAragonite: 1.2735e-03 XStrontianite: 9.9873e-01 -XCa: 5.1787e-02 -XSr: 9.4821e-01 +XCa: 5.1735e-02 +XSr: 9.4826e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8171,10 +8171,10 @@ Simulation number: 6 Reaction step number: 82 SrCO3 added: 8.2000e+00 Log Sigma pi: -9.2485e+00 -XAragonite: 1.2596e-03 +XAragonite: 1.2583e-03 XStrontianite: 9.9874e-01 -XCa: 5.1199e-02 -XSr: 9.4880e-01 +XCa: 5.1147e-02 +XSr: 9.4885e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8184,10 +8184,10 @@ Simulation number: 6 Reaction step number: 83 SrCO3 added: 8.3000e+00 Log Sigma pi: -9.2487e+00 -XAragonite: 1.2448e-03 +XAragonite: 1.2435e-03 XStrontianite: 9.9876e-01 -XCa: 5.0623e-02 -XSr: 9.4938e-01 +XCa: 5.0573e-02 +XSr: 9.4943e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8197,10 +8197,10 @@ Simulation number: 6 Reaction step number: 84 SrCO3 added: 8.4000e+00 Log Sigma pi: -9.2490e+00 -XAragonite: 1.2303e-03 +XAragonite: 1.2290e-03 XStrontianite: 9.9877e-01 -XCa: 5.0061e-02 -XSr: 9.4994e-01 +XCa: 5.0011e-02 +XSr: 9.4999e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8210,10 +8210,10 @@ Simulation number: 6 Reaction step number: 85 SrCO3 added: 8.5000e+00 Log Sigma pi: -9.2492e+00 -XAragonite: 1.2162e-03 -XStrontianite: 9.9878e-01 -XCa: 4.9511e-02 -XSr: 9.5049e-01 +XAragonite: 1.2149e-03 +XStrontianite: 9.9879e-01 +XCa: 4.9461e-02 +XSr: 9.5054e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8223,10 +8223,10 @@ Simulation number: 6 Reaction step number: 86 SrCO3 added: 8.6000e+00 Log Sigma pi: -9.2495e+00 -XAragonite: 1.2024e-03 +XAragonite: 1.2011e-03 XStrontianite: 9.9880e-01 -XCa: 4.8973e-02 -XSr: 9.5103e-01 +XCa: 4.8924e-02 +XSr: 9.5108e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8236,10 +8236,10 @@ Simulation number: 6 Reaction step number: 87 SrCO3 added: 8.7000e+00 Log Sigma pi: -9.2497e+00 -XAragonite: 1.1889e-03 +XAragonite: 1.1876e-03 XStrontianite: 9.9881e-01 -XCa: 4.8447e-02 -XSr: 9.5155e-01 +XCa: 4.8398e-02 +XSr: 9.5160e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8248,11 +8248,11 @@ Misc 2: 8.5786e-01 Simulation number: 6 Reaction step number: 88 SrCO3 added: 8.8000e+00 -Log Sigma pi: -9.2499e+00 -XAragonite: 1.1757e-03 -XStrontianite: 9.9882e-01 -XCa: 4.7931e-02 -XSr: 9.5207e-01 +Log Sigma pi: -9.2500e+00 +XAragonite: 1.1744e-03 +XStrontianite: 9.9883e-01 +XCa: 4.7883e-02 +XSr: 9.5212e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8262,10 +8262,10 @@ Simulation number: 6 Reaction step number: 89 SrCO3 added: 8.9000e+00 Log Sigma pi: -9.2502e+00 -XAragonite: 1.1628e-03 +XAragonite: 1.1615e-03 XStrontianite: 9.9884e-01 -XCa: 4.7427e-02 -XSr: 9.5257e-01 +XCa: 4.7379e-02 +XSr: 9.5262e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8275,10 +8275,10 @@ Simulation number: 6 Reaction step number: 90 SrCO3 added: 9 Log Sigma pi: -9.2504e+00 -XAragonite: 1.1501e-03 +XAragonite: 1.1489e-03 XStrontianite: 9.9885e-01 -XCa: 4.6933e-02 -XSr: 9.5307e-01 +XCa: 4.6886e-02 +XSr: 9.5311e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8288,10 +8288,10 @@ Simulation number: 6 Reaction step number: 91 SrCO3 added: 9.1000e+00 Log Sigma pi: -9.2506e+00 -XAragonite: 1.1378e-03 +XAragonite: 1.1366e-03 XStrontianite: 9.9886e-01 -XCa: 4.6449e-02 -XSr: 9.5355e-01 +XCa: 4.6402e-02 +XSr: 9.5360e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8301,10 +8301,10 @@ Simulation number: 6 Reaction step number: 92 SrCO3 added: 9.2000e+00 Log Sigma pi: -9.2508e+00 -XAragonite: 1.1257e-03 -XStrontianite: 9.9887e-01 -XCa: 4.5975e-02 -XSr: 9.5402e-01 +XAragonite: 1.1245e-03 +XStrontianite: 9.9888e-01 +XCa: 4.5929e-02 +XSr: 9.5407e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8314,10 +8314,10 @@ Simulation number: 6 Reaction step number: 93 SrCO3 added: 9.3000e+00 Log Sigma pi: -9.2510e+00 -XAragonite: 1.1138e-03 +XAragonite: 1.1126e-03 XStrontianite: 9.9889e-01 -XCa: 4.5511e-02 -XSr: 9.5449e-01 +XCa: 4.5465e-02 +XSr: 9.5453e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8327,10 +8327,10 @@ Simulation number: 6 Reaction step number: 94 SrCO3 added: 9.4000e+00 Log Sigma pi: -9.2512e+00 -XAragonite: 1.1022e-03 +XAragonite: 1.1011e-03 XStrontianite: 9.9890e-01 -XCa: 4.5056e-02 -XSr: 9.5494e-01 +XCa: 4.5011e-02 +XSr: 9.5499e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8340,10 +8340,10 @@ Simulation number: 6 Reaction step number: 95 SrCO3 added: 9.5000e+00 Log Sigma pi: -9.2514e+00 -XAragonite: 1.0909e-03 +XAragonite: 1.0897e-03 XStrontianite: 9.9891e-01 -XCa: 4.4610e-02 -XSr: 9.5539e-01 +XCa: 4.4565e-02 +XSr: 9.5543e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8353,10 +8353,10 @@ Simulation number: 6 Reaction step number: 96 SrCO3 added: 9.6000e+00 Log Sigma pi: -9.2516e+00 -XAragonite: 1.0797e-03 +XAragonite: 1.0786e-03 XStrontianite: 9.9892e-01 -XCa: 4.4173e-02 -XSr: 9.5583e-01 +XCa: 4.4128e-02 +XSr: 9.5587e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8366,10 +8366,10 @@ Simulation number: 6 Reaction step number: 97 SrCO3 added: 9.7000e+00 Log Sigma pi: -9.2518e+00 -XAragonite: 1.0688e-03 +XAragonite: 1.0677e-03 XStrontianite: 9.9893e-01 -XCa: 4.3744e-02 -XSr: 9.5626e-01 +XCa: 4.3700e-02 +XSr: 9.5630e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8379,10 +8379,10 @@ Simulation number: 6 Reaction step number: 98 SrCO3 added: 9.8000e+00 Log Sigma pi: -9.2520e+00 -XAragonite: 1.0582e-03 +XAragonite: 1.0570e-03 XStrontianite: 9.9894e-01 -XCa: 4.3324e-02 -XSr: 9.5668e-01 +XCa: 4.3280e-02 +XSr: 9.5672e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8392,10 +8392,10 @@ Simulation number: 6 Reaction step number: 99 SrCO3 added: 9.9000e+00 Log Sigma pi: -9.2522e+00 -XAragonite: 1.0477e-03 +XAragonite: 1.0466e-03 XStrontianite: 9.9895e-01 -XCa: 4.2911e-02 -XSr: 9.5709e-01 +XCa: 4.2868e-02 +XSr: 9.5713e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 @@ -8405,10 +8405,10 @@ Simulation number: 6 Reaction step number: 100 SrCO3 added: 10 Log Sigma pi: -9.2524e+00 -XAragonite: 1.0374e-03 +XAragonite: 1.0363e-03 XStrontianite: 9.9896e-01 -XCa: 4.2507e-02 -XSr: 9.5749e-01 +XCa: 4.2463e-02 +XSr: 9.5754e-01 Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 diff --git a/ex10.sel b/ex10.sel index d3f73ca9..dd191d26 100644 --- a/ex10.sel +++ b/ex10.sel @@ -1,621 +1,621 @@ reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-05 -8.3356e+00 9.9996e-01 4.1861e-05 9.9906e-01 9.4386e-04 1.0000e-10 1.0000e-10 6.5385e-06 2.7372e-10 - 2.0000e-05 -8.3352e+00 9.9992e-01 8.3830e-05 9.9811e-01 1.8871e-03 1.0000e-10 1.0000e-10 1.3075e-05 1.0962e-09 - 3.0000e-05 -8.3348e+00 9.9987e-01 1.2591e-04 9.9717e-01 2.8296e-03 1.0000e-10 1.0000e-10 1.9609e-05 2.4693e-09 - 4.0000e-05 -8.3345e+00 9.9983e-01 1.6809e-04 9.9623e-01 3.7714e-03 1.0000e-10 1.0000e-10 2.6142e-05 4.3950e-09 - 5.0000e-05 -8.3341e+00 9.9979e-01 2.1039e-04 9.9529e-01 4.7126e-03 1.0000e-10 1.0000e-10 3.2672e-05 6.8752e-09 - 6.0000e-05 -8.3337e+00 9.9975e-01 2.5279e-04 9.9435e-01 5.6532e-03 1.0000e-10 1.0000e-10 3.9200e-05 9.9120e-09 - 7.0000e-05 -8.3333e+00 9.9970e-01 2.9531e-04 9.9341e-01 6.5930e-03 1.0000e-10 1.0000e-10 4.5726e-05 1.3507e-08 - 8.0000e-05 -8.3329e+00 9.9966e-01 3.3794e-04 9.9247e-01 7.5322e-03 1.0000e-10 1.0000e-10 5.2249e-05 1.7663e-08 - 9.0000e-05 -8.3325e+00 9.9962e-01 3.8068e-04 9.9153e-01 8.4707e-03 1.0000e-10 1.0000e-10 5.8771e-05 2.2381e-08 - 1.0000e-04 -8.3322e+00 9.9958e-01 4.2353e-04 9.9059e-01 9.4086e-03 1.0000e-10 1.0000e-10 6.5291e-05 2.7664e-08 - 1.1000e-04 -8.3318e+00 9.9953e-01 4.6649e-04 9.8965e-01 1.0346e-02 1.0000e-10 1.0000e-10 7.1808e-05 3.3513e-08 - 1.2000e-04 -8.3314e+00 9.9949e-01 5.0956e-04 9.8872e-01 1.1282e-02 1.0000e-10 1.0000e-10 7.8323e-05 3.9931e-08 - 1.3000e-04 -8.3310e+00 9.9945e-01 5.5275e-04 9.8778e-01 1.2218e-02 1.0000e-10 1.0000e-10 8.4837e-05 4.6920e-08 - 1.4000e-04 -8.3306e+00 9.9940e-01 5.9605e-04 9.8685e-01 1.3153e-02 1.0000e-10 1.0000e-10 9.1348e-05 5.4481e-08 - 1.5000e-04 -8.3302e+00 9.9936e-01 6.3947e-04 9.8591e-01 1.4088e-02 1.0000e-10 1.0000e-10 9.7857e-05 6.2616e-08 - 1.6000e-04 -8.3299e+00 9.9932e-01 6.8300e-04 9.8498e-01 1.5022e-02 1.0000e-10 1.0000e-10 1.0436e-04 7.1329e-08 - 1.7000e-04 -8.3295e+00 9.9927e-01 7.2664e-04 9.8405e-01 1.5955e-02 1.0000e-10 1.0000e-10 1.1087e-04 8.0621e-08 - 1.8000e-04 -8.3291e+00 9.9923e-01 7.7041e-04 9.8311e-01 1.6887e-02 1.0000e-10 1.0000e-10 1.1737e-04 9.0493e-08 - 1.9000e-04 -8.3287e+00 9.9919e-01 8.1428e-04 9.8218e-01 1.7819e-02 1.0000e-10 1.0000e-10 1.2387e-04 1.0095e-07 - 2.0000e-04 -8.3283e+00 9.9914e-01 8.5828e-04 9.8125e-01 1.8750e-02 1.0000e-10 1.0000e-10 1.3037e-04 1.1199e-07 - 2.1000e-04 -8.3279e+00 9.9910e-01 9.0239e-04 9.8032e-01 1.9681e-02 1.0000e-10 1.0000e-10 1.3687e-04 1.2362e-07 - 2.2000e-04 -8.3275e+00 9.9905e-01 9.4662e-04 9.7939e-01 2.0611e-02 1.0000e-10 1.0000e-10 1.4336e-04 1.3584e-07 - 2.3000e-04 -8.3272e+00 9.9901e-01 9.9096e-04 9.7846e-01 2.1540e-02 1.0000e-10 1.0000e-10 1.4985e-04 1.4865e-07 - 2.4000e-04 -8.3268e+00 9.9896e-01 1.0354e-03 9.7753e-01 2.2468e-02 1.0000e-10 1.0000e-10 1.5634e-04 1.6205e-07 - 2.5000e-04 -8.3264e+00 9.9892e-01 1.0800e-03 9.7660e-01 2.3396e-02 1.0000e-10 1.0000e-10 1.6283e-04 1.7605e-07 - 2.6000e-04 -8.3260e+00 9.9888e-01 1.1247e-03 9.7568e-01 2.4323e-02 1.0000e-10 1.0000e-10 1.6932e-04 1.9065e-07 - 2.7000e-04 -8.3256e+00 9.9883e-01 1.1695e-03 9.7475e-01 2.5250e-02 1.0000e-10 1.0000e-10 1.7580e-04 2.0585e-07 - 2.8000e-04 -8.3252e+00 9.9879e-01 1.2145e-03 9.7382e-01 2.6176e-02 1.0000e-10 1.0000e-10 1.8228e-04 2.2165e-07 - 2.9000e-04 -8.3248e+00 9.9874e-01 1.2596e-03 9.7290e-01 2.7101e-02 1.0000e-10 1.0000e-10 1.8876e-04 2.3805e-07 - 3.0000e-04 -8.3245e+00 9.9870e-01 1.3047e-03 9.7197e-01 2.8025e-02 1.0000e-10 1.0000e-10 1.9524e-04 2.5507e-07 - 3.1000e-04 -8.3241e+00 9.9865e-01 1.3501e-03 9.7105e-01 2.8949e-02 1.0000e-10 1.0000e-10 2.0171e-04 2.7269e-07 - 3.2000e-04 -8.3237e+00 9.9860e-01 1.3955e-03 9.7013e-01 2.9872e-02 1.0000e-10 1.0000e-10 2.0819e-04 2.9093e-07 - 3.3000e-04 -8.3233e+00 9.9856e-01 1.4410e-03 9.6921e-01 3.0795e-02 1.0000e-10 1.0000e-10 2.1466e-04 3.0977e-07 - 3.4000e-04 -8.3229e+00 9.9851e-01 1.4867e-03 9.6828e-01 3.1717e-02 1.0000e-10 1.0000e-10 2.2112e-04 3.2924e-07 - 3.5000e-04 -8.3225e+00 9.9847e-01 1.5325e-03 9.6736e-01 3.2638e-02 1.0000e-10 1.0000e-10 2.2759e-04 3.4932e-07 - 3.6000e-04 -8.3221e+00 9.9842e-01 1.5785e-03 9.6644e-01 3.3558e-02 1.0000e-10 1.0000e-10 2.3406e-04 3.7003e-07 - 3.7000e-04 -8.3218e+00 9.9838e-01 1.6245e-03 9.6552e-01 3.4478e-02 1.0000e-10 1.0000e-10 2.4052e-04 3.9136e-07 - 3.8000e-04 -8.3214e+00 9.9833e-01 1.6707e-03 9.6460e-01 3.5397e-02 1.0000e-10 1.0000e-10 2.4698e-04 4.1331e-07 - 3.9000e-04 -8.3210e+00 9.9828e-01 1.7170e-03 9.6368e-01 3.6316e-02 1.0000e-10 1.0000e-10 2.5344e-04 4.3590e-07 - 4.0000e-04 -8.3206e+00 9.9824e-01 1.7634e-03 9.6277e-01 3.7234e-02 1.0000e-10 1.0000e-10 2.5989e-04 4.5911e-07 - 4.1000e-04 -8.3202e+00 9.9819e-01 1.8100e-03 9.6185e-01 3.8151e-02 1.0000e-10 1.0000e-10 2.6634e-04 4.8296e-07 - 4.2000e-04 -8.3198e+00 9.9814e-01 1.8567e-03 9.6093e-01 3.9067e-02 1.0000e-10 1.0000e-10 2.7280e-04 5.0744e-07 - 4.3000e-04 -8.3194e+00 9.9810e-01 1.9035e-03 9.6002e-01 3.9983e-02 1.0000e-10 1.0000e-10 2.7924e-04 5.3256e-07 - 4.4000e-04 -8.3191e+00 9.9805e-01 1.9505e-03 9.5910e-01 4.0898e-02 1.0000e-10 1.0000e-10 2.8569e-04 5.5832e-07 - 4.5000e-04 -8.3187e+00 9.9800e-01 1.9975e-03 9.5819e-01 4.1813e-02 1.0000e-10 1.0000e-10 2.9214e-04 5.8473e-07 - 4.6000e-04 -8.3183e+00 9.9796e-01 2.0448e-03 9.5727e-01 4.2727e-02 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7.3000e-04 -8.3078e+00 9.9663e-01 3.3712e-03 9.3285e-01 6.7148e-02 1.0000e-10 1.0000e-10 4.7172e-04 1.5956e-06 - 7.4000e-04 -8.3074e+00 9.9658e-01 3.4223e-03 9.3196e-01 6.8044e-02 1.0000e-10 1.0000e-10 4.7810e-04 1.6418e-06 - 7.5000e-04 -8.3071e+00 9.9653e-01 3.4736e-03 9.3106e-01 6.8938e-02 1.0000e-10 1.0000e-10 4.8448e-04 1.6887e-06 - 7.6000e-04 -8.3067e+00 9.9647e-01 3.5250e-03 9.3017e-01 6.9832e-02 1.0000e-10 1.0000e-10 4.9086e-04 1.7364e-06 - 7.7000e-04 -8.3063e+00 9.9642e-01 3.5766e-03 9.2927e-01 7.0725e-02 1.0000e-10 1.0000e-10 4.9723e-04 1.7848e-06 - 7.8000e-04 -8.3059e+00 9.9637e-01 3.6283e-03 9.2838e-01 7.1618e-02 1.0000e-10 1.0000e-10 5.0360e-04 1.8339e-06 - 7.9000e-04 -8.3055e+00 9.9632e-01 3.6802e-03 9.2749e-01 7.2510e-02 1.0000e-10 1.0000e-10 5.0997e-04 1.8838e-06 - 8.0000e-04 -8.3051e+00 9.9627e-01 3.7323e-03 9.2660e-01 7.3401e-02 1.0000e-10 1.0000e-10 5.1634e-04 1.9344e-06 - 8.1000e-04 -8.3047e+00 9.9622e-01 3.7845e-03 9.2571e-01 7.4291e-02 1.0000e-10 1.0000e-10 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9.0897e-01 9.1032e-02 2.8097e-04 2.5556e-03 6.4287e-04 2.1937e-03 - 3.2000e-03 -8.2974e+00 2.2584e-01 7.7416e-01 9.0897e-01 9.1032e-02 2.7931e-04 2.5673e-03 6.4287e-04 2.2037e-03 - 3.2100e-03 -8.2974e+00 2.2505e-01 7.7495e-01 9.0897e-01 9.1032e-02 2.7764e-04 2.5789e-03 6.4287e-04 2.2137e-03 - 3.2200e-03 -8.2974e+00 2.2426e-01 7.7574e-01 9.0897e-01 9.1032e-02 2.7597e-04 2.5906e-03 6.4287e-04 2.2237e-03 - 3.2300e-03 -8.2974e+00 2.2348e-01 7.7652e-01 9.0897e-01 9.1032e-02 2.7431e-04 2.6023e-03 6.4287e-04 2.2337e-03 - 3.2400e-03 -8.2974e+00 2.2271e-01 7.7729e-01 9.0897e-01 9.1032e-02 2.7264e-04 2.6139e-03 6.4287e-04 2.2437e-03 - 3.2500e-03 -8.2974e+00 2.2194e-01 7.7806e-01 9.0897e-01 9.1032e-02 2.7098e-04 2.6256e-03 6.4287e-04 2.2537e-03 - 3.2600e-03 -8.2974e+00 2.2118e-01 7.7882e-01 9.0897e-01 9.1032e-02 2.6931e-04 2.6373e-03 6.4287e-04 2.2637e-03 - 3.2700e-03 -8.2974e+00 2.2042e-01 7.7958e-01 9.0897e-01 9.1032e-02 2.6764e-04 2.6489e-03 6.4287e-04 2.2737e-03 - 3.2800e-03 -8.2974e+00 2.1967e-01 7.8033e-01 9.0897e-01 9.1032e-02 2.6598e-04 2.6606e-03 6.4287e-04 2.2837e-03 - 3.2900e-03 -8.2974e+00 2.1892e-01 7.8108e-01 9.0897e-01 9.1032e-02 2.6431e-04 2.6723e-03 6.4287e-04 2.2937e-03 - 3.3000e-03 -8.2974e+00 2.1817e-01 7.8183e-01 9.0897e-01 9.1032e-02 2.6265e-04 2.6839e-03 6.4287e-04 2.3037e-03 - 3.3100e-03 -8.2974e+00 2.1744e-01 7.8256e-01 9.0897e-01 9.1032e-02 2.6098e-04 2.6956e-03 6.4287e-04 2.3137e-03 - 3.3200e-03 -8.2974e+00 2.1670e-01 7.8330e-01 9.0897e-01 9.1032e-02 2.5931e-04 2.7073e-03 6.4287e-04 2.3237e-03 - 3.3300e-03 -8.2974e+00 2.1598e-01 7.8402e-01 9.0897e-01 9.1032e-02 2.5765e-04 2.7189e-03 6.4287e-04 2.3337e-03 - 3.3400e-03 -8.2974e+00 2.1525e-01 7.8475e-01 9.0897e-01 9.1032e-02 2.5598e-04 2.7306e-03 6.4287e-04 2.3437e-03 - 3.3500e-03 -8.2974e+00 2.1453e-01 7.8547e-01 9.0897e-01 9.1032e-02 2.5431e-04 2.7423e-03 6.4287e-04 2.3537e-03 - 3.3600e-03 -8.2974e+00 2.1382e-01 7.8618e-01 9.0897e-01 9.1032e-02 2.5265e-04 2.7539e-03 6.4287e-04 2.3637e-03 - 3.3700e-03 -8.2974e+00 2.1311e-01 7.8689e-01 9.0897e-01 9.1032e-02 2.5098e-04 2.7656e-03 6.4287e-04 2.3737e-03 - 3.3800e-03 -8.2974e+00 2.1241e-01 7.8759e-01 9.0897e-01 9.1032e-02 2.4932e-04 2.7773e-03 6.4287e-04 2.3837e-03 - 3.3900e-03 -8.2974e+00 2.1171e-01 7.8829e-01 9.0897e-01 9.1032e-02 2.4765e-04 2.7889e-03 6.4287e-04 2.3937e-03 - 3.4000e-03 -8.2974e+00 2.1101e-01 7.8899e-01 9.0897e-01 9.1032e-02 2.4598e-04 2.8006e-03 6.4287e-04 2.4037e-03 - 3.4100e-03 -8.2974e+00 2.1032e-01 7.8968e-01 9.0897e-01 9.1032e-02 2.4432e-04 2.8123e-03 6.4287e-04 2.4137e-03 - 3.4200e-03 -8.2974e+00 2.0964e-01 7.9036e-01 9.0897e-01 9.1032e-02 2.4265e-04 2.8239e-03 6.4287e-04 2.4237e-03 - 3.4300e-03 -8.2974e+00 2.0896e-01 7.9104e-01 9.0897e-01 9.1032e-02 2.4098e-04 2.8356e-03 6.4287e-04 2.4337e-03 - 3.4400e-03 -8.2974e+00 2.0828e-01 7.9172e-01 9.0897e-01 9.1032e-02 2.3932e-04 2.8473e-03 6.4287e-04 2.4437e-03 - 3.4500e-03 -8.2974e+00 2.0761e-01 7.9239e-01 9.0897e-01 9.1032e-02 2.3765e-04 2.8589e-03 6.4287e-04 2.4537e-03 - 3.4600e-03 -8.2974e+00 2.0694e-01 7.9306e-01 9.0897e-01 9.1032e-02 2.3599e-04 2.8706e-03 6.4287e-04 2.4637e-03 - 3.4700e-03 -8.2974e+00 2.0627e-01 7.9373e-01 9.0897e-01 9.1032e-02 2.3432e-04 2.8823e-03 6.4287e-04 2.4737e-03 - 3.4800e-03 -8.2974e+00 2.0561e-01 7.9439e-01 9.0897e-01 9.1032e-02 2.3265e-04 2.8939e-03 6.4287e-04 2.4837e-03 - 3.4900e-03 -8.2974e+00 2.0496e-01 7.9504e-01 9.0897e-01 9.1032e-02 2.3099e-04 2.9056e-03 6.4287e-04 2.4937e-03 - 3.5000e-03 -8.2974e+00 2.0431e-01 7.9569e-01 9.0897e-01 9.1032e-02 2.2932e-04 2.9173e-03 6.4287e-04 2.5037e-03 - 3.5100e-03 -8.2974e+00 2.0366e-01 7.9634e-01 9.0897e-01 9.1032e-02 2.2765e-04 2.9289e-03 6.4287e-04 2.5137e-03 - 3.5200e-03 -8.2974e+00 2.0302e-01 7.9698e-01 9.0897e-01 9.1032e-02 2.2599e-04 2.9406e-03 6.4287e-04 2.5237e-03 - 3.5300e-03 -8.2974e+00 2.0238e-01 7.9762e-01 9.0897e-01 9.1032e-02 2.2432e-04 2.9523e-03 6.4287e-04 2.5337e-03 - 3.5400e-03 -8.2974e+00 2.0174e-01 7.9826e-01 9.0897e-01 9.1032e-02 2.2266e-04 2.9639e-03 6.4287e-04 2.5437e-03 - 3.5500e-03 -8.2974e+00 2.0111e-01 7.9889e-01 9.0897e-01 9.1032e-02 2.2099e-04 2.9756e-03 6.4287e-04 2.5537e-03 - 3.5600e-03 -8.2974e+00 2.0048e-01 7.9952e-01 9.0897e-01 9.1032e-02 2.1932e-04 2.9873e-03 6.4287e-04 2.5637e-03 - 3.5700e-03 -8.2974e+00 1.9986e-01 8.0014e-01 9.0897e-01 9.1032e-02 2.1766e-04 2.9989e-03 6.4287e-04 2.5737e-03 - 3.5800e-03 -8.2974e+00 1.9924e-01 8.0076e-01 9.0897e-01 9.1032e-02 2.1599e-04 3.0106e-03 6.4287e-04 2.5837e-03 - 3.5900e-03 -8.2974e+00 1.9863e-01 8.0137e-01 9.0897e-01 9.1032e-02 2.1433e-04 3.0223e-03 6.4287e-04 2.5937e-03 - 3.6000e-03 -8.2974e+00 1.9801e-01 8.0199e-01 9.0897e-01 9.1032e-02 2.1266e-04 3.0339e-03 6.4287e-04 2.6037e-03 - 3.6100e-03 -8.2974e+00 1.9741e-01 8.0259e-01 9.0897e-01 9.1032e-02 2.1099e-04 3.0456e-03 6.4287e-04 2.6137e-03 - 3.6200e-03 -8.2974e+00 1.9680e-01 8.0320e-01 9.0897e-01 9.1032e-02 2.0933e-04 3.0573e-03 6.4287e-04 2.6237e-03 - 3.6300e-03 -8.2974e+00 1.9620e-01 8.0380e-01 9.0897e-01 9.1032e-02 2.0766e-04 3.0689e-03 6.4287e-04 2.6337e-03 - 3.6400e-03 -8.2974e+00 1.9560e-01 8.0440e-01 9.0897e-01 9.1032e-02 2.0599e-04 3.0806e-03 6.4287e-04 2.6437e-03 - 3.6500e-03 -8.2974e+00 1.9501e-01 8.0499e-01 9.0897e-01 9.1032e-02 2.0433e-04 3.0923e-03 6.4287e-04 2.6537e-03 - 3.6600e-03 -8.2974e+00 1.9442e-01 8.0558e-01 9.0897e-01 9.1032e-02 2.0266e-04 3.1039e-03 6.4287e-04 2.6637e-03 - 3.6700e-03 -8.2974e+00 1.9384e-01 8.0616e-01 9.0897e-01 9.1032e-02 2.0100e-04 3.1156e-03 6.4287e-04 2.6737e-03 - 3.6800e-03 -8.2974e+00 1.9325e-01 8.0675e-01 9.0897e-01 9.1032e-02 1.9933e-04 3.1273e-03 6.4287e-04 2.6837e-03 - 3.6900e-03 -8.2974e+00 1.9267e-01 8.0733e-01 9.0897e-01 9.1032e-02 1.9766e-04 3.1389e-03 6.4287e-04 2.6937e-03 - 3.7000e-03 -8.2974e+00 1.9210e-01 8.0790e-01 9.0897e-01 9.1032e-02 1.9600e-04 3.1506e-03 6.4287e-04 2.7037e-03 - 3.7100e-03 -8.2974e+00 1.9153e-01 8.0847e-01 9.0897e-01 9.1032e-02 1.9433e-04 3.1623e-03 6.4287e-04 2.7137e-03 - 3.7200e-03 -8.2974e+00 1.9096e-01 8.0904e-01 9.0897e-01 9.1032e-02 1.9266e-04 3.1739e-03 6.4287e-04 2.7237e-03 - 3.7300e-03 -8.2974e+00 1.9039e-01 8.0961e-01 9.0897e-01 9.1032e-02 1.9100e-04 3.1856e-03 6.4287e-04 2.7337e-03 - 3.7400e-03 -8.2974e+00 1.8983e-01 8.1017e-01 9.0897e-01 9.1032e-02 1.8933e-04 3.1972e-03 6.4287e-04 2.7437e-03 - 3.7500e-03 -8.2974e+00 1.8927e-01 8.1073e-01 9.0897e-01 9.1032e-02 1.8767e-04 3.2089e-03 6.4287e-04 2.7537e-03 - 3.7600e-03 -8.2974e+00 1.8871e-01 8.1129e-01 9.0897e-01 9.1032e-02 1.8600e-04 3.2206e-03 6.4287e-04 2.7637e-03 - 3.7700e-03 -8.2974e+00 1.8816e-01 8.1184e-01 9.0897e-01 9.1032e-02 1.8433e-04 3.2322e-03 6.4287e-04 2.7737e-03 - 3.7800e-03 -8.2974e+00 1.8761e-01 8.1239e-01 9.0897e-01 9.1032e-02 1.8267e-04 3.2439e-03 6.4287e-04 2.7837e-03 - 3.7900e-03 -8.2974e+00 1.8707e-01 8.1293e-01 9.0897e-01 9.1032e-02 1.8100e-04 3.2556e-03 6.4287e-04 2.7937e-03 - 3.8000e-03 -8.2974e+00 1.8652e-01 8.1348e-01 9.0897e-01 9.1032e-02 1.7934e-04 3.2672e-03 6.4287e-04 2.8037e-03 - 3.8100e-03 -8.2974e+00 1.8598e-01 8.1402e-01 9.0897e-01 9.1032e-02 1.7767e-04 3.2789e-03 6.4287e-04 2.8137e-03 - 3.8200e-03 -8.2974e+00 1.8545e-01 8.1455e-01 9.0897e-01 9.1032e-02 1.7600e-04 3.2906e-03 6.4287e-04 2.8237e-03 - 3.8300e-03 -8.2974e+00 1.8491e-01 8.1509e-01 9.0897e-01 9.1032e-02 1.7434e-04 3.3022e-03 6.4287e-04 2.8337e-03 - 3.8400e-03 -8.2974e+00 1.8438e-01 8.1562e-01 9.0897e-01 9.1032e-02 1.7267e-04 3.3139e-03 6.4287e-04 2.8437e-03 - 3.8500e-03 -8.2974e+00 1.8386e-01 8.1614e-01 9.0897e-01 9.1032e-02 1.7100e-04 3.3256e-03 6.4287e-04 2.8537e-03 - 3.8600e-03 -8.2974e+00 1.8333e-01 8.1667e-01 9.0897e-01 9.1032e-02 1.6934e-04 3.3372e-03 6.4287e-04 2.8637e-03 - 3.8700e-03 -8.2974e+00 1.8281e-01 8.1719e-01 9.0897e-01 9.1032e-02 1.6767e-04 3.3489e-03 6.4287e-04 2.8737e-03 - 3.8800e-03 -8.2974e+00 1.8229e-01 8.1771e-01 9.0897e-01 9.1032e-02 1.6601e-04 3.3606e-03 6.4287e-04 2.8837e-03 - 3.8900e-03 -8.2974e+00 1.8178e-01 8.1822e-01 9.0897e-01 9.1032e-02 1.6434e-04 3.3722e-03 6.4287e-04 2.8937e-03 - 3.9000e-03 -8.2974e+00 1.8126e-01 8.1874e-01 9.0897e-01 9.1032e-02 1.6267e-04 3.3839e-03 6.4287e-04 2.9037e-03 - 3.9100e-03 -8.2974e+00 1.8076e-01 8.1924e-01 9.0897e-01 9.1032e-02 1.6101e-04 3.3956e-03 6.4287e-04 2.9137e-03 - 3.9200e-03 -8.2974e+00 1.8025e-01 8.1975e-01 9.0897e-01 9.1032e-02 1.5934e-04 3.4072e-03 6.4287e-04 2.9237e-03 - 3.9300e-03 -8.2974e+00 1.7974e-01 8.2026e-01 9.0897e-01 9.1032e-02 1.5767e-04 3.4189e-03 6.4287e-04 2.9337e-03 - 3.9400e-03 -8.2974e+00 1.7924e-01 8.2076e-01 9.0897e-01 9.1032e-02 1.5601e-04 3.4306e-03 6.4287e-04 2.9437e-03 - 3.9500e-03 -8.2974e+00 1.7874e-01 8.2126e-01 9.0897e-01 9.1032e-02 1.5434e-04 3.4422e-03 6.4287e-04 2.9537e-03 - 3.9600e-03 -8.2974e+00 1.7825e-01 8.2175e-01 9.0897e-01 9.1032e-02 1.5268e-04 3.4539e-03 6.4287e-04 2.9637e-03 - 3.9700e-03 -8.2974e+00 1.7776e-01 8.2224e-01 9.0897e-01 9.1032e-02 1.5101e-04 3.4656e-03 6.4287e-04 2.9737e-03 - 3.9800e-03 -8.2974e+00 1.7727e-01 8.2273e-01 9.0897e-01 9.1032e-02 1.4934e-04 3.4772e-03 6.4287e-04 2.9837e-03 - 3.9900e-03 -8.2974e+00 1.7678e-01 8.2322e-01 9.0897e-01 9.1032e-02 1.4768e-04 3.4889e-03 6.4287e-04 2.9937e-03 - 4.0000e-03 -8.2974e+00 1.7629e-01 8.2371e-01 9.0897e-01 9.1032e-02 1.4601e-04 3.5006e-03 6.4287e-04 3.0037e-03 - 4.0100e-03 -8.2974e+00 1.7581e-01 8.2419e-01 9.0897e-01 9.1032e-02 1.4434e-04 3.5122e-03 6.4287e-04 3.0137e-03 - 4.0200e-03 -8.2974e+00 1.7533e-01 8.2467e-01 9.0897e-01 9.1032e-02 1.4268e-04 3.5239e-03 6.4287e-04 3.0237e-03 - 4.0300e-03 -8.2974e+00 1.7486e-01 8.2514e-01 9.0897e-01 9.1032e-02 1.4101e-04 3.5356e-03 6.4287e-04 3.0337e-03 - 4.0400e-03 -8.2974e+00 1.7438e-01 8.2562e-01 9.0897e-01 9.1032e-02 1.3935e-04 3.5472e-03 6.4287e-04 3.0437e-03 - 4.0500e-03 -8.2974e+00 1.7391e-01 8.2609e-01 9.0897e-01 9.1032e-02 1.3768e-04 3.5589e-03 6.4287e-04 3.0537e-03 - 4.0600e-03 -8.2974e+00 1.7344e-01 8.2656e-01 9.0897e-01 9.1032e-02 1.3601e-04 3.5706e-03 6.4287e-04 3.0637e-03 - 4.0700e-03 -8.2974e+00 1.7297e-01 8.2703e-01 9.0897e-01 9.1032e-02 1.3435e-04 3.5822e-03 6.4287e-04 3.0737e-03 - 4.0800e-03 -8.2974e+00 1.7251e-01 8.2749e-01 9.0897e-01 9.1032e-02 1.3268e-04 3.5939e-03 6.4287e-04 3.0837e-03 - 4.0900e-03 -8.2974e+00 1.7205e-01 8.2795e-01 9.0897e-01 9.1032e-02 1.3102e-04 3.6056e-03 6.4287e-04 3.0937e-03 - 4.1000e-03 -8.2974e+00 1.7159e-01 8.2841e-01 9.0897e-01 9.1032e-02 1.2935e-04 3.6172e-03 6.4287e-04 3.1037e-03 - 4.1100e-03 -8.2974e+00 1.7113e-01 8.2887e-01 9.0897e-01 9.1032e-02 1.2768e-04 3.6289e-03 6.4287e-04 3.1137e-03 - 4.1200e-03 -8.2974e+00 1.7068e-01 8.2932e-01 9.0897e-01 9.1032e-02 1.2602e-04 3.6406e-03 6.4287e-04 3.1237e-03 - 4.1300e-03 -8.2974e+00 1.7023e-01 8.2977e-01 9.0897e-01 9.1032e-02 1.2435e-04 3.6522e-03 6.4287e-04 3.1337e-03 - 4.1400e-03 -8.2974e+00 1.6978e-01 8.3022e-01 9.0897e-01 9.1032e-02 1.2268e-04 3.6639e-03 6.4287e-04 3.1437e-03 - 4.1500e-03 -8.2974e+00 1.6933e-01 8.3067e-01 9.0897e-01 9.1032e-02 1.2102e-04 3.6756e-03 6.4287e-04 3.1537e-03 - 4.1600e-03 -8.2974e+00 1.6888e-01 8.3112e-01 9.0897e-01 9.1032e-02 1.1935e-04 3.6872e-03 6.4287e-04 3.1637e-03 - 4.1700e-03 -8.2974e+00 1.6844e-01 8.3156e-01 9.0897e-01 9.1032e-02 1.1769e-04 3.6989e-03 6.4287e-04 3.1737e-03 - 4.1800e-03 -8.2974e+00 1.6800e-01 8.3200e-01 9.0897e-01 9.1032e-02 1.1602e-04 3.7106e-03 6.4287e-04 3.1837e-03 - 4.1900e-03 -8.2974e+00 1.6756e-01 8.3244e-01 9.0897e-01 9.1032e-02 1.1435e-04 3.7222e-03 6.4287e-04 3.1937e-03 - 4.2000e-03 -8.2974e+00 1.6713e-01 8.3287e-01 9.0897e-01 9.1032e-02 1.1269e-04 3.7339e-03 6.4287e-04 3.2037e-03 - 4.2100e-03 -8.2974e+00 1.6669e-01 8.3331e-01 9.0897e-01 9.1032e-02 1.1102e-04 3.7456e-03 6.4287e-04 3.2137e-03 - 4.2200e-03 -8.2974e+00 1.6626e-01 8.3374e-01 9.0897e-01 9.1032e-02 1.0935e-04 3.7572e-03 6.4287e-04 3.2237e-03 - 4.2300e-03 -8.2974e+00 1.6583e-01 8.3417e-01 9.0897e-01 9.1032e-02 1.0769e-04 3.7689e-03 6.4287e-04 3.2337e-03 - 4.2400e-03 -8.2974e+00 1.6541e-01 8.3459e-01 9.0897e-01 9.1032e-02 1.0602e-04 3.7806e-03 6.4287e-04 3.2437e-03 - 4.2500e-03 -8.2974e+00 1.6498e-01 8.3502e-01 9.0897e-01 9.1032e-02 1.0436e-04 3.7922e-03 6.4287e-04 3.2537e-03 - 4.2600e-03 -8.2974e+00 1.6456e-01 8.3544e-01 9.0897e-01 9.1032e-02 1.0269e-04 3.8039e-03 6.4287e-04 3.2637e-03 - 4.2700e-03 -8.2974e+00 1.6414e-01 8.3586e-01 9.0897e-01 9.1032e-02 1.0102e-04 3.8156e-03 6.4287e-04 3.2737e-03 - 4.2800e-03 -8.2974e+00 1.6372e-01 8.3628e-01 9.0897e-01 9.1032e-02 9.9357e-05 3.8272e-03 6.4287e-04 3.2837e-03 - 4.2900e-03 -8.2974e+00 1.6331e-01 8.3669e-01 9.0897e-01 9.1032e-02 9.7691e-05 3.8389e-03 6.4287e-04 3.2937e-03 - 4.3000e-03 -8.2974e+00 1.6289e-01 8.3711e-01 9.0897e-01 9.1032e-02 9.6025e-05 3.8506e-03 6.4287e-04 3.3037e-03 - 4.3100e-03 -8.2974e+00 1.6248e-01 8.3752e-01 9.0897e-01 9.1032e-02 9.4359e-05 3.8622e-03 6.4287e-04 3.3137e-03 - 4.3200e-03 -8.2974e+00 1.6207e-01 8.3793e-01 9.0897e-01 9.1032e-02 9.2693e-05 3.8739e-03 6.4287e-04 3.3237e-03 - 4.3300e-03 -8.2974e+00 1.6166e-01 8.3834e-01 9.0897e-01 9.1032e-02 9.1026e-05 3.8856e-03 6.4287e-04 3.3337e-03 - 4.3400e-03 -8.2974e+00 1.6126e-01 8.3874e-01 9.0897e-01 9.1032e-02 8.9360e-05 3.8972e-03 6.4287e-04 3.3437e-03 - 4.3500e-03 -8.2974e+00 1.6086e-01 8.3914e-01 9.0897e-01 9.1032e-02 8.7694e-05 3.9089e-03 6.4287e-04 3.3537e-03 - 4.3600e-03 -8.2974e+00 1.6045e-01 8.3955e-01 9.0897e-01 9.1032e-02 8.6028e-05 3.9206e-03 6.4287e-04 3.3637e-03 - 4.3700e-03 -8.2974e+00 1.6005e-01 8.3995e-01 9.0897e-01 9.1032e-02 8.4362e-05 3.9322e-03 6.4287e-04 3.3737e-03 - 4.3800e-03 -8.2974e+00 1.5966e-01 8.4034e-01 9.0897e-01 9.1032e-02 8.2695e-05 3.9439e-03 6.4287e-04 3.3837e-03 - 4.3900e-03 -8.2974e+00 1.5926e-01 8.4074e-01 9.0897e-01 9.1032e-02 8.1029e-05 3.9556e-03 6.4287e-04 3.3937e-03 - 4.4000e-03 -8.2974e+00 1.5887e-01 8.4113e-01 9.0897e-01 9.1032e-02 7.9363e-05 3.9672e-03 6.4287e-04 3.4037e-03 - 4.4100e-03 -8.2974e+00 1.5848e-01 8.4152e-01 9.0897e-01 9.1032e-02 7.7697e-05 3.9789e-03 6.4287e-04 3.4137e-03 - 4.4200e-03 -8.2974e+00 1.5809e-01 8.4191e-01 9.0897e-01 9.1032e-02 7.6031e-05 3.9906e-03 6.4287e-04 3.4237e-03 - 4.4300e-03 -8.2974e+00 1.5770e-01 8.4230e-01 9.0897e-01 9.1032e-02 7.4364e-05 4.0022e-03 6.4287e-04 3.4337e-03 - 4.4400e-03 -8.2974e+00 1.5731e-01 8.4269e-01 9.0897e-01 9.1032e-02 7.2698e-05 4.0139e-03 6.4287e-04 3.4437e-03 - 4.4500e-03 -8.2974e+00 1.5693e-01 8.4307e-01 9.0897e-01 9.1032e-02 7.1032e-05 4.0255e-03 6.4287e-04 3.4537e-03 - 4.4600e-03 -8.2974e+00 1.5655e-01 8.4345e-01 9.0897e-01 9.1032e-02 6.9366e-05 4.0372e-03 6.4287e-04 3.4637e-03 - 4.4700e-03 -8.2974e+00 1.5617e-01 8.4383e-01 9.0897e-01 9.1032e-02 6.7700e-05 4.0489e-03 6.4287e-04 3.4737e-03 - 4.4800e-03 -8.2974e+00 1.5579e-01 8.4421e-01 9.0897e-01 9.1032e-02 6.6033e-05 4.0605e-03 6.4287e-04 3.4837e-03 - 4.4900e-03 -8.2974e+00 1.5541e-01 8.4459e-01 9.0897e-01 9.1032e-02 6.4367e-05 4.0722e-03 6.4287e-04 3.4937e-03 - 4.5000e-03 -8.2974e+00 1.5504e-01 8.4496e-01 9.0897e-01 9.1032e-02 6.2701e-05 4.0839e-03 6.4287e-04 3.5037e-03 - 4.5100e-03 -8.2974e+00 1.5466e-01 8.4534e-01 9.0897e-01 9.1032e-02 6.1035e-05 4.0955e-03 6.4287e-04 3.5137e-03 - 4.5200e-03 -8.2974e+00 1.5429e-01 8.4571e-01 9.0897e-01 9.1032e-02 5.9369e-05 4.1072e-03 6.4287e-04 3.5237e-03 - 4.5300e-03 -8.2974e+00 1.5392e-01 8.4608e-01 9.0897e-01 9.1032e-02 5.7702e-05 4.1189e-03 6.4287e-04 3.5337e-03 - 4.5400e-03 -8.2974e+00 1.5355e-01 8.4645e-01 9.0897e-01 9.1032e-02 5.6036e-05 4.1305e-03 6.4287e-04 3.5437e-03 - 4.5500e-03 -8.2974e+00 1.5319e-01 8.4681e-01 9.0897e-01 9.1032e-02 5.4370e-05 4.1422e-03 6.4287e-04 3.5537e-03 - 4.5600e-03 -8.2974e+00 1.5282e-01 8.4718e-01 9.0897e-01 9.1032e-02 5.2704e-05 4.1539e-03 6.4287e-04 3.5637e-03 - 4.5700e-03 -8.2974e+00 1.5246e-01 8.4754e-01 9.0897e-01 9.1032e-02 5.1038e-05 4.1655e-03 6.4287e-04 3.5737e-03 - 4.5800e-03 -8.2974e+00 1.5210e-01 8.4790e-01 9.0897e-01 9.1032e-02 4.9371e-05 4.1772e-03 6.4287e-04 3.5837e-03 - 4.5900e-03 -8.2974e+00 1.5174e-01 8.4826e-01 9.0897e-01 9.1032e-02 4.7705e-05 4.1889e-03 6.4287e-04 3.5937e-03 - 4.6000e-03 -8.2974e+00 1.5139e-01 8.4861e-01 9.0897e-01 9.1032e-02 4.6039e-05 4.2005e-03 6.4287e-04 3.6037e-03 - 4.6100e-03 -8.2974e+00 1.5103e-01 8.4897e-01 9.0897e-01 9.1032e-02 4.4373e-05 4.2122e-03 6.4287e-04 3.6137e-03 - 4.6200e-03 -8.2974e+00 1.5068e-01 8.4932e-01 9.0897e-01 9.1032e-02 4.2707e-05 4.2239e-03 6.4287e-04 3.6237e-03 - 4.6300e-03 -8.2974e+00 1.5032e-01 8.4968e-01 9.0897e-01 9.1032e-02 4.1040e-05 4.2355e-03 6.4287e-04 3.6337e-03 - 4.6400e-03 -8.2974e+00 1.4997e-01 8.5003e-01 9.0897e-01 9.1032e-02 3.9374e-05 4.2472e-03 6.4287e-04 3.6437e-03 - 4.6500e-03 -8.2974e+00 1.4962e-01 8.5038e-01 9.0897e-01 9.1032e-02 3.7708e-05 4.2589e-03 6.4287e-04 3.6537e-03 - 4.6600e-03 -8.2974e+00 1.4928e-01 8.5072e-01 9.0897e-01 9.1032e-02 3.6042e-05 4.2705e-03 6.4287e-04 3.6637e-03 - 4.6700e-03 -8.2974e+00 1.4893e-01 8.5107e-01 9.0897e-01 9.1032e-02 3.4376e-05 4.2822e-03 6.4287e-04 3.6737e-03 - 4.6800e-03 -8.2974e+00 1.4859e-01 8.5141e-01 9.0897e-01 9.1032e-02 3.2709e-05 4.2939e-03 6.4287e-04 3.6837e-03 - 4.6900e-03 -8.2974e+00 1.4824e-01 8.5176e-01 9.0897e-01 9.1032e-02 3.1043e-05 4.3055e-03 6.4287e-04 3.6937e-03 - 4.7000e-03 -8.2974e+00 1.4790e-01 8.5210e-01 9.0897e-01 9.1032e-02 2.9377e-05 4.3172e-03 6.4287e-04 3.7037e-03 - 4.7100e-03 -8.2974e+00 1.4756e-01 8.5244e-01 9.0897e-01 9.1032e-02 2.7711e-05 4.3289e-03 6.4287e-04 3.7137e-03 - 4.7200e-03 -8.2974e+00 1.4723e-01 8.5277e-01 9.0897e-01 9.1032e-02 2.6045e-05 4.3405e-03 6.4287e-04 3.7237e-03 - 4.7300e-03 -8.2974e+00 1.4689e-01 8.5311e-01 9.0897e-01 9.1032e-02 2.4378e-05 4.3522e-03 6.4287e-04 3.7337e-03 - 4.7400e-03 -8.2974e+00 1.4655e-01 8.5345e-01 9.0897e-01 9.1032e-02 2.2712e-05 4.3639e-03 6.4287e-04 3.7437e-03 - 4.7500e-03 -8.2974e+00 1.4622e-01 8.5378e-01 9.0897e-01 9.1032e-02 2.1046e-05 4.3755e-03 6.4287e-04 3.7537e-03 - 4.7600e-03 -8.2974e+00 1.4589e-01 8.5411e-01 9.0897e-01 9.1032e-02 1.9380e-05 4.3872e-03 6.4287e-04 3.7637e-03 - 4.7700e-03 -8.2974e+00 1.4556e-01 8.5444e-01 9.0897e-01 9.1032e-02 1.7714e-05 4.3989e-03 6.4287e-04 3.7737e-03 - 4.7800e-03 -8.2974e+00 1.4523e-01 8.5477e-01 9.0897e-01 9.1032e-02 1.6047e-05 4.4105e-03 6.4287e-04 3.7837e-03 - 4.7900e-03 -8.2974e+00 1.4490e-01 8.5510e-01 9.0897e-01 9.1032e-02 1.4381e-05 4.4222e-03 6.4287e-04 3.7937e-03 - 4.8000e-03 -8.2974e+00 1.4458e-01 8.5542e-01 9.0897e-01 9.1032e-02 1.2715e-05 4.4339e-03 6.4287e-04 3.8037e-03 - 4.8100e-03 -8.2974e+00 1.4425e-01 8.5575e-01 9.0897e-01 9.1032e-02 1.1049e-05 4.4455e-03 6.4287e-04 3.8137e-03 - 4.8200e-03 -8.2974e+00 1.4393e-01 8.5607e-01 9.0897e-01 9.1032e-02 9.3825e-06 4.4572e-03 6.4287e-04 3.8237e-03 - 4.8300e-03 -8.2974e+00 1.4361e-01 8.5639e-01 9.0897e-01 9.1032e-02 7.7163e-06 4.4689e-03 6.4287e-04 3.8337e-03 - 4.8400e-03 -8.2974e+00 1.4329e-01 8.5671e-01 9.0897e-01 9.1032e-02 6.0501e-06 4.4805e-03 6.4287e-04 3.8437e-03 - 4.8500e-03 -8.2974e+00 1.4297e-01 8.5703e-01 9.0897e-01 9.1032e-02 4.3839e-06 4.4922e-03 6.4287e-04 3.8537e-03 - 4.8600e-03 -8.2974e+00 1.4265e-01 8.5735e-01 9.0897e-01 9.1032e-02 2.7177e-06 4.5039e-03 6.4287e-04 3.8637e-03 - 4.8700e-03 -8.2974e+00 1.4234e-01 8.5766e-01 9.0897e-01 9.1032e-02 1.0515e-06 4.5155e-03 6.4287e-04 3.8737e-03 - 4.8800e-03 -8.2974e+00 1.4212e-01 8.5788e-01 9.0896e-01 9.1043e-02 1.0000e-10 1.0000e-10 6.4338e-04 3.8836e-03 - 4.8900e-03 -8.2975e+00 1.4208e-01 8.5792e-01 9.0892e-01 9.1075e-02 1.0000e-10 1.0000e-10 6.4478e-04 3.8934e-03 - 4.9000e-03 -8.2977e+00 1.4204e-01 8.5796e-01 9.0889e-01 9.1107e-02 1.0000e-10 1.0000e-10 6.4617e-04 3.9031e-03 - 4.9100e-03 -8.2978e+00 1.4200e-01 8.5800e-01 9.0886e-01 9.1139e-02 1.0000e-10 1.0000e-10 6.4756e-04 3.9129e-03 - 4.9200e-03 -8.2979e+00 1.4195e-01 8.5805e-01 9.0883e-01 9.1171e-02 1.0000e-10 1.0000e-10 6.4895e-04 3.9226e-03 - 4.9300e-03 -8.2980e+00 1.4191e-01 8.5809e-01 9.0880e-01 9.1202e-02 1.0000e-10 1.0000e-10 6.5034e-04 3.9324e-03 - 4.9400e-03 -8.2982e+00 1.4187e-01 8.5813e-01 9.0877e-01 9.1234e-02 1.0000e-10 1.0000e-10 6.5173e-04 3.9422e-03 - 4.9500e-03 -8.2983e+00 1.4183e-01 8.5817e-01 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1.0334e-02 8.4953e+00 + 8.6000e+00 -9.2495e+00 1.2011e-03 9.9880e-01 4.8924e-02 9.5108e-01 1.0000e-10 1.0000e-10 1.0336e-02 8.5953e+00 + 8.7000e+00 -9.2497e+00 1.1876e-03 9.9881e-01 4.8398e-02 9.5160e-01 1.0000e-10 1.0000e-10 1.0339e-02 8.6953e+00 + 8.8000e+00 -9.2500e+00 1.1744e-03 9.9883e-01 4.7883e-02 9.5212e-01 1.0000e-10 1.0000e-10 1.0342e-02 8.7953e+00 + 8.9000e+00 -9.2502e+00 1.1615e-03 9.9884e-01 4.7379e-02 9.5262e-01 1.0000e-10 1.0000e-10 1.0344e-02 8.8953e+00 + 9.0000e+00 -9.2504e+00 1.1489e-03 9.9885e-01 4.6886e-02 9.5311e-01 1.0000e-10 1.0000e-10 1.0347e-02 8.9953e+00 + 9.1000e+00 -9.2506e+00 1.1366e-03 9.9886e-01 4.6402e-02 9.5360e-01 1.0000e-10 1.0000e-10 1.0349e-02 9.0953e+00 + 9.2000e+00 -9.2508e+00 1.1245e-03 9.9888e-01 4.5929e-02 9.5407e-01 1.0000e-10 1.0000e-10 1.0352e-02 9.1953e+00 + 9.3000e+00 -9.2510e+00 1.1126e-03 9.9889e-01 4.5465e-02 9.5453e-01 1.0000e-10 1.0000e-10 1.0354e-02 9.2953e+00 + 9.4000e+00 -9.2512e+00 1.1011e-03 9.9890e-01 4.5011e-02 9.5499e-01 1.0000e-10 1.0000e-10 1.0356e-02 9.3953e+00 + 9.5000e+00 -9.2514e+00 1.0897e-03 9.9891e-01 4.4565e-02 9.5543e-01 1.0000e-10 1.0000e-10 1.0358e-02 9.4953e+00 + 9.6000e+00 -9.2516e+00 1.0786e-03 9.9892e-01 4.4128e-02 9.5587e-01 1.0000e-10 1.0000e-10 1.0361e-02 9.5953e+00 + 9.7000e+00 -9.2518e+00 1.0677e-03 9.9893e-01 4.3700e-02 9.5630e-01 1.0000e-10 1.0000e-10 1.0363e-02 9.6953e+00 + 9.8000e+00 -9.2520e+00 1.0570e-03 9.9894e-01 4.3280e-02 9.5672e-01 1.0000e-10 1.0000e-10 1.0365e-02 9.7953e+00 + 9.9000e+00 -9.2522e+00 1.0466e-03 9.9895e-01 4.2868e-02 9.5713e-01 1.0000e-10 1.0000e-10 1.0367e-02 9.8953e+00 + 1.0000e+01 -9.2524e+00 1.0363e-03 9.9896e-01 4.2463e-02 9.5754e-01 1.0000e-10 1.0000e-10 1.0369e-02 9.9953e+00 diff --git a/ex11.out b/ex11.out index a9a6d652..b3618779 100644 --- a/ex11.out +++ b/ex11.out @@ -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: 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. ------------------------------ diff --git a/ex12.out b/ex12.out index 73a5f3e3..964c07cf 100644 --- a/ex12.out +++ b/ex12.out @@ -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: 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. ------------------------------ diff --git a/ex12a.out b/ex12a.out index 55080ce4..412943ff 100644 --- a/ex12a.out +++ b/ex12a.out @@ -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 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. +----------------------------- diff --git a/ex13c.out b/ex13c.out index 51d7c5bb..0740168c 100644 --- a/ex13c.out +++ b/ex13c.out @@ -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 -end END ------------------------------- -End of Run after 0.39 Seconds. ------------------------------- +----------------------------- +End of Run after 0.4 Seconds. +----------------------------- diff --git a/ex14.out b/ex14.out index 56a7411f..44c6d125 100644 --- a/ex14.out +++ b/ex14.out @@ -87,20 +87,20 @@ Initial solution 1. Brine pH = 5.713 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 Volume (L) = 1.13864 Activity of water = 0.785 Ionic strength = 7.268e+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 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 - Iterations = 15 + Iterations = 12 Total H = 1.110163e+02 - Total O = 5.553698e+01 + Total O = 5.553696e+01 ----------------------------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 As 2.500e-08 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) - HAsO4-2 8.521e-12 7.775e-09 -11.070 -8.109 2.960 (0) - AsO4-3 2.775e-21 1.270e-14 -20.557 -13.896 6.661 (0) + H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) + AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0) 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 - CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 - MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 - NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 - HCO3- 1.953e-04 1.129e-04 -3.709 -3.947 -0.238 54.45 - CO2 1.175e-04 6.266e-04 -3.930 -3.203 0.727 30.26 - CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 - MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 - NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 - CO3-2 2.444e-08 2.735e-09 -7.612 -8.563 -0.951 17.09 + CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 + MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 + HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 44.52 + NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 2.13 + CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 29.09 + CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 + MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 + NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 34.77 + CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 7.76 Ca 4.655e-01 - Ca+2 4.631e-01 7.107e-01 -0.334 -0.148 0.186 -13.79 - CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 - CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50 - CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 - CaOH+ 8.695e-09 4.779e-08 -8.061 -7.321 0.740 (0) - CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0) + Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79 + CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 + CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 + CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 + CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 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 4.165e+00 0.822 0.620 -0.203 20.27 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 - Mg+2 1.588e-01 5.221e-01 -0.799 -0.282 0.517 -17.22 - MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 - MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 - MgOH+ 1.227e-06 7.680e-07 -5.911 -6.115 -0.204 (0) - MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 + Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22 + MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 + MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 + MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0) + MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 Na 5.402e+00 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 - NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 - NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 - NaOH 8.247e-19 4.397e-18 -18.084 -17.357 0.727 (0) -O(0) 9.589e-05 - O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 2.13 + NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 34.77 + NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0) +O(0) 9.590e-05 + O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16 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(6) 4.725e-03 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 - MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 - SO4-2 5.958e-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) - HSO4- 1.013e-09 5.570e-09 -8.994 -8.254 0.740 42.16 + CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 + MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 + SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) + HSO4- 1.014e-09 5.572e-09 -8.994 -8.254 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.40 -4.68 -4.28 CaSO4 - Aragonite -0.38 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -141.16 -144.00 -2.84 CH4 - CO2(g) -1.74 -3.20 -1.46 CO2 - Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 + Aragonite -0.32 -8.66 -8.34 CaCO3 + Calcite -0.18 -8.66 -8.48 CaCO3 + CH4(g) -141.10 -143.95 -2.84 CH4 + CO2(g) -1.69 -3.15 -1.46 CO2 + Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2 Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O @@ -218,101 +218,101 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.984e-03 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.016e-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 -1.094e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 - C 4.008e-03 4.008e-03 - Ca 4.645e-01 4.645e-01 + C 4.004e-03 4.004e-03 + Ca 4.644e-01 4.644e-01 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 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- - pH = 5.936 Charge balance - pe = 14.739 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485604 + pH = 5.885 Charge balance + pe = 14.789 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 485585 Density (g/cm3) = 1.21496 Volume (L) = 1.13864 Activity of water = 0.785 Ionic strength = 7.268e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.939e-03 - Total CO2 (mol/kg) = 4.008e-03 + Total alkalinity (eq/kg) = 3.914e-03 + Total CO2 (mol/kg) = 4.004e-03 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 Iterations = 3 Total H = 1.110163e+02 - Total O = 5.553712e+01 + Total O = 5.553709e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.651e-06 1.160e-06 -5.782 -5.936 -0.153 0.00 - OH- 1.482e-08 6.848e-09 -7.829 -8.164 -0.335 6.33 + H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00 + 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 As 2.500e-08 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) - H3AsO4 5.190e-12 2.767e-11 -11.285 -10.558 0.727 (0) - AsO4-3 7.735e-21 3.540e-14 -20.112 -13.451 6.660 (0) + HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0) + H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0) + AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.938 -144.211 0.727 32.22 -C(4) 4.008e-03 - CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 - MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 - NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 - HCO3- 1.997e-04 1.155e-04 -3.700 -3.937 -0.238 54.45 - CO2 7.201e-05 3.839e-04 -4.143 -3.416 0.727 30.26 + CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 32.22 +C(4) 4.004e-03 + CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 + MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 + HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 44.53 + NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 2.13 + 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 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 - CO3-2 4.175e-08 4.671e-09 -7.379 -8.331 -0.951 17.09 -Ca 4.645e-01 - Ca+2 4.621e-01 7.091e-01 -0.335 -0.149 0.186 -13.79 - CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 - CaSO4 6.994e-04 3.729e-03 -3.155 -2.428 0.727 7.50 + NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 34.77 + CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 7.76 +Ca 4.644e-01 + Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79 + CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 + 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 - CaOH+ 1.449e-08 7.962e-08 -7.839 -7.099 0.740 (0) - CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) + CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 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 4.165e+00 0.822 0.620 -0.203 20.27 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 -Mg 1.619e-01 - Mg+2 1.598e-01 5.253e-01 -0.796 -0.280 0.517 -17.22 - MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 - MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84 - MgOH+ 2.062e-06 1.290e-06 -5.686 -5.889 -0.204 (0) +Mg 1.620e-01 + Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22 + MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 + MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 + 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 Na 5.402e+00 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 - NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 - NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09 - NaOH 1.377e-18 7.341e-18 -17.861 -17.134 0.727 (0) -O(0) 9.589e-05 - O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 + NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 2.13 + NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 34.77 + NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0) +O(0) 9.590e-05 + O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -141.455 -141.790 -0.335 23.12 - H2S 0.000e+00 0.000e+00 -141.511 -140.784 0.727 37.16 + HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12 + 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(6) 4.725e-03 - NaSO4- 2.747e-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 - MgSO4 6.830e-04 3.641e-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 - CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) - HSO4- 6.066e-10 3.334e-09 -9.217 -8.477 0.740 42.16 + NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 + CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 + MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 + SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) + HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16 ------------------------------Saturation indices------------------------------- @@ -321,16 +321,16 @@ S(6) 4.725e-03 Anhydrite -0.40 -4.68 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.37 -144.21 -2.84 CH4 - CO2(g) -1.96 -3.42 -1.46 CO2 + CH4(g) -141.27 -144.11 -2.84 CH4 + CO2(g) -1.85 -3.31 -1.46 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 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 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 NaX 9.011e-01 9.011e-01 9.011e-01 0.298 - CaX2 4.061e-02 8.122e-02 8.122e-02 0.186 - MgX2 8.861e-03 1.772e-02 1.772e-02 0.517 + CaX2 4.058e-02 8.117e-02 8.117e-02 0.186 + MgX2 8.856e-03 1.771e-02 1.771e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -372,11 +372,11 @@ Beginning of initial surface-composition calculations. Surface 1. Surf - 4.995e-02 Surface charge, eq - 2.678e-01 sigma, C/m**2 - 3.950e-02 psi, V - -1.537e+00 -F*psi/RT - 2.149e-01 exp(-F*psi/RT) + 5.159e-02 Surface charge, eq + 2.765e-01 sigma, C/m**2 + 4.058e-02 psi, V + -1.579e+00 -F*psi/RT + 2.061e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g @@ -386,12 +386,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH2+ 5.572e-02 0.796 5.572e-02 -1.254 - SurfOH 1.146e-02 0.164 1.146e-02 -1.941 - SurfOHAsO4-3 1.554e-03 0.022 1.554e-03 -2.809 - SurfHAsO4- 1.047e-03 0.015 1.047e-03 -2.980 - SurfH2AsO4 1.647e-04 0.002 1.647e-04 -3.783 - SurfO- 5.403e-05 0.001 5.403e-05 -4.267 + SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247 + SurfOH 1.081e-02 0.154 1.081e-02 -1.966 + SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880 + SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987 + SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758 + SurfO- 4.732e-05 0.001 4.732e-05 -4.325 ------------------ End of simulation. @@ -448,7 +448,7 @@ Initial solution 0. 20 x precipitation Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 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 Iterations = 9 Total H = 1.110125e+02 @@ -465,15 +465,15 @@ Initial solution 0. 20 x precipitation C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 32.22 C(4) 1.096e-05 - CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 30.26 - HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.59 + 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 24.71 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 - NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 - CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -4.37 + 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 -5.51 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 - 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+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 @@ -494,8 +494,8 @@ Mg 3.580e-05 Na 1.227e-04 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 - NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 - NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66 + NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 2.13 + 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) O(0) 5.111e-04 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 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 -Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.445e-04 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 +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 -3.439e-04 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.357e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.180e-03 7.180e-03 - Ca 1.895e-03 1.895e-03 + C 7.170e-03 7.170e-03 + Ca 1.893e-03 1.893e-03 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 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.042 Charge balance - pe = 13.580 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 + pH = 7.043 Charge balance + pe = 13.579 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 588 Density (g/cm3) = 0.99748 Volume (L) = 1.00341 Activity of water = 1.000 - Ionic strength = 9.697e-03 + Ionic strength = 9.688e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.099e-03 - Total CO2 (mol/kg) = 7.180e-03 + Total alkalinity (eq/kg) = 6.092e-03 + Total CO2 (mol/kg) = 7.170e-03 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 Iterations = 9 Total H = 1.110125e+02 - Total O = 5.552509e+01 + Total O = 5.552507e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.236e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 - H+ 9.931e-08 9.080e-08 -7.003 -7.042 -0.039 0.00 + OH- 1.239e-07 1.116e-07 -6.907 -6.952 -0.045 -4.03 + 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 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22 -C(4) 7.180e-03 - HCO3- 5.921e-03 5.366e-03 -2.228 -2.270 -0.043 24.69 - CO2 1.093e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 - MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 + CH4 0.000e+00 0.000e+00 -143.549 -143.548 0.001 32.22 +C(4) 7.170e-03 + HCO3- 5.916e-03 5.361e-03 -2.228 -2.271 -0.043 24.80 + CO2 1.090e-03 1.093e-03 -2.962 -2.961 0.001 29.09 + CaHCO3+ 8.999e-05 8.169e-05 -4.046 -4.088 -0.042 9.72 + 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 - 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 - NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 - NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 -Ca 1.895e-03 - Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.93 - CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 - CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50 + NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13 + NaCO3- 6.325e-09 5.712e-09 -8.199 -8.243 -0.044 -0.51 +Ca 1.893e-03 + Ca+2 1.771e-03 1.194e-03 -2.752 -2.923 -0.171 -17.93 + CaHCO3+ 8.999e-05 8.169e-05 -4.046 -4.088 -0.042 9.72 + 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 - CaOH+ 2.418e-09 2.184e-09 -8.616 -8.661 -0.044 (0) - CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) + CaOH+ 2.420e-09 2.186e-09 -8.616 -8.660 -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 1.206e-04 -3.874 -3.919 -0.045 18.14 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.395e-03 - Mg+2 1.305e-03 8.854e-04 -2.884 -3.053 -0.169 -21.62 - MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 - MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 +Mg 1.393e-03 + Mg+2 1.304e-03 8.846e-04 -2.885 -3.053 -0.169 -21.62 + MgHCO3+ 6.147e-05 5.549e-05 -4.211 -4.256 -0.044 5.53 + 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 - 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+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 - NaOH 1.218e-21 1.221e-21 -20.914 -20.913 0.001 (0) + Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 -1.32 + NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13 + NaSO4- 7.529e-08 6.823e-08 -7.123 -7.166 -0.043 18.60 + NaCO3- 6.325e-09 5.712e-09 -8.199 -8.243 -0.044 -0.51 + NaOH 1.232e-21 1.235e-21 -20.909 -20.908 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.234 -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(6) 2.351e-04 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 - MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 - NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 - HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34 - CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) + CaSO4 2.608e-05 2.614e-05 -4.584 -4.583 0.001 7.50 + MgSO4 2.547e-05 2.553e-05 -4.594 -4.593 0.001 5.84 + NaSO4- 7.529e-08 6.823e-08 -7.123 -7.166 -0.043 18.60 + HSO4- 1.201e-09 1.085e-09 -8.920 -8.965 -0.044 40.34 + CaHSO4+ 1.724e-11 1.557e-11 -10.763 -10.808 -0.044 (0) ------------------------------Saturation indices------------------------------- 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 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. Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.33 -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 - 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 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------------------------------ Surf - 2.228e-03 Surface charge, eq - 1.195e-02 sigma, C/m**2 - 4.652e-02 psi, V - -1.811e+00 -F*psi/RT - 1.636e-01 exp(-F*psi/RT) + 2.287e-03 Surface charge, eq + 1.226e-02 sigma, C/m**2 + 4.750e-02 psi, V + -1.849e+00 -F*psi/RT + 1.574e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g @@ -916,12 +916,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 4.915e-02 0.702 4.916e-02 -1.308 - SurfOH2+ 1.425e-02 0.204 1.425e-02 -1.846 - SurfO- 3.885e-03 0.056 3.886e-03 -2.411 - SurfOHAsO4-3 2.709e-03 0.039 2.709e-03 -2.567 - SurfHAsO4- 5.095e-06 0.000 5.095e-06 -5.293 - SurfH2AsO4 4.778e-08 0.000 4.779e-08 -7.321 + SurfOH 4.962e-02 0.709 4.962e-02 -1.304 + SurfOH2+ 1.381e-02 0.197 1.381e-02 -1.860 + SurfO- 4.083e-03 0.058 4.083e-03 -2.389 + SurfOHAsO4-3 2.480e-03 0.035 2.480e-03 -2.606 + SurfHAsO4- 4.303e-06 0.000 4.303e-06 -5.366 + SurfH2AsO4 3.877e-08 0.000 3.877e-08 -7.412 -----------------------------Exchange composition------------------------------ @@ -930,102 +930,102 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.393e-01 6.786e-01 6.786e-01 -0.171 - MgX2 1.602e-01 3.204e-01 3.204e-01 -0.169 - NaX 9.469e-04 9.469e-04 9.469e-04 -0.044 + CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 + MgX2 1.603e-01 3.205e-01 3.205e-01 -0.169 + NaX 9.563e-04 9.563e-04 9.563e-04 -0.044 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 4.412e-10 4.412e-10 - C 7.179e-03 7.179e-03 - Ca 1.882e-03 1.881e-03 + As 3.556e-10 3.555e-10 + C 7.169e-03 7.169e-03 + Ca 1.879e-03 1.879e-03 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 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.042 Charge balance - pe = 13.581 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 + pe = 13.580 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 588 Density (g/cm3) = 0.99748 Volume (L) = 1.00341 Activity of water = 1.000 - Ionic strength = 9.695e-03 + Ionic strength = 9.686e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.097e-03 - Total CO2 (mol/kg) = 7.179e-03 + Total alkalinity (eq/kg) = 6.090e-03 + Total CO2 (mol/kg) = 7.169e-03 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 Iterations = 13 Total H = 1.110125e+02 - Total O = 5.552509e+01 + Total O = 5.552506e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.235e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 - H+ 9.940e-08 9.088e-08 -7.003 -7.042 -0.039 0.00 + OH- 1.238e-07 1.115e-07 -6.907 -6.953 -0.045 -4.03 + 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 -As 4.412e-10 - HAsO4-2 2.739e-10 1.823e-10 -9.562 -9.739 -0.177 (0) - H2AsO4- 1.673e-10 1.511e-10 -9.777 -9.821 -0.044 (0) - AsO4-3 1.586e-14 6.342e-15 -13.800 -14.198 -0.398 (0) - H3AsO4 2.380e-15 2.386e-15 -14.623 -14.622 0.001 (0) +As 3.556e-10 + HAsO4-2 2.209e-10 1.470e-10 -9.656 -9.833 -0.177 (0) + H2AsO4- 1.347e-10 1.216e-10 -9.871 -9.915 -0.044 (0) + AsO4-3 1.281e-14 5.124e-15 -13.892 -14.290 -0.398 (0) + H3AsO4 1.913e-15 1.917e-15 -14.718 -14.717 0.001 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22 -C(4) 7.179e-03 - HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.69 - CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 - MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 - CaCO3 5.507e-06 5.519e-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 - MgCO3 2.355e-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 - NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 -Ca 1.882e-03 - Ca+2 1.761e-03 1.187e-03 -2.754 -2.926 -0.171 -17.93 - CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 - CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 - CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.399e-09 2.167e-09 -8.620 -8.664 -0.044 (0) - CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) + CH4 0.000e+00 0.000e+00 -143.549 -143.548 0.001 32.22 +C(4) 7.169e-03 + HCO3- 5.915e-03 5.360e-03 -2.228 -2.271 -0.043 24.80 + CO2 1.091e-03 1.094e-03 -2.962 -2.961 0.001 29.09 + CaHCO3+ 8.931e-05 8.107e-05 -4.049 -4.091 -0.042 9.72 + MgHCO3+ 6.204e-05 5.601e-05 -4.207 -4.252 -0.044 5.53 + CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 + CO3-2 4.107e-06 2.771e-06 -5.386 -5.557 -0.171 -5.25 + MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13 + NaCO3- 6.319e-09 5.707e-09 -8.199 -8.244 -0.044 -0.51 +Ca 1.879e-03 + Ca+2 1.758e-03 1.185e-03 -2.755 -2.926 -0.171 -17.93 + CaHCO3+ 8.931e-05 8.107e-05 -4.049 -4.091 -0.042 9.72 + CaSO4 2.589e-05 2.594e-05 -4.587 -4.586 0.001 7.50 + CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 + CaOH+ 2.401e-09 2.168e-09 -8.620 -8.664 -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 1.206e-04 -3.874 -3.919 -0.045 18.14 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.408e-03 - Mg+2 1.317e-03 8.936e-04 -2.880 -3.049 -0.169 -21.62 - MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 - MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 - MgCO3 2.355e-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) +Mg 1.407e-03 + Mg+2 1.316e-03 8.930e-04 -2.881 -3.049 -0.169 -21.62 + MgHCO3+ 6.204e-05 5.601e-05 -4.207 -4.252 -0.044 5.53 + MgSO4 2.571e-05 2.576e-05 -4.590 -4.589 0.001 5.84 + MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + MgOH+ 3.931e-08 3.573e-08 -7.405 -7.447 -0.041 (0) Na 1.227e-04 - Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 - NaOH 1.217e-21 1.220e-21 -20.915 -20.914 0.001 (0) + Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 -1.32 + NaHCO3 3.327e-07 3.334e-07 -6.478 -6.477 0.001 2.13 + NaSO4- 7.528e-08 6.823e-08 -7.123 -7.166 -0.043 18.60 + NaCO3- 6.319e-09 5.707e-09 -8.199 -8.244 -0.044 -0.51 + NaOH 1.231e-21 1.234e-21 -20.910 -20.909 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.233 -142.278 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.379 -142.378 0.001 37.16 + HS- 0.000e+00 0.000e+00 -142.234 -142.279 -0.045 20.67 + 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(6) 2.351e-04 - SO4-2 1.834e-04 1.230e-04 -3.737 -3.910 -0.173 14.26 - CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 - MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 - NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 - HSO4- 1.204e-09 1.087e-09 -8.919 -8.964 -0.044 40.34 - CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) + SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 14.26 + CaSO4 2.589e-05 2.594e-05 -4.587 -4.586 0.001 7.50 + MgSO4 2.571e-05 2.576e-05 -4.590 -4.589 0.001 5.84 + NaSO4- 7.528e-08 6.823e-08 -7.123 -7.166 -0.043 18.60 + HSO4- 1.202e-09 1.086e-09 -8.920 -8.964 -0.044 40.34 + CaHSO4+ 1.713e-11 1.547e-11 -10.766 -10.810 -0.044 (0) ------------------------------Saturation indices------------------------------- @@ -1034,16 +1034,16 @@ S(6) 2.351e-04 Anhydrite -2.56 -6.84 -4.28 CaSO4 Aragonite -0.15 -8.48 -8.34 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 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 H2O(g) -1.50 -0.00 1.50 H2O 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 - 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. ------------------------------ diff --git a/ex14.sel b/ex14.sel index e6007932..61ccdc5f 100644 --- a/ex14.sel +++ b/ex14.sel @@ -1,202 +1,202 @@ 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 3.0943e-04 2.2001e-04 9.3424e-02 2.2422e-03 7.2906e+00 2.7655e+00 - 2 2.6159e-05 1.7418e-05 2.2725e-02 2.8286e-01 8.7231e+00 2.7652e+00 - 3 1.4677e-05 9.0598e-06 1.4460e-02 1.6324e+00 9.1924e+00 2.7636e+00 - 4 1.2943e-05 7.7962e-06 1.2497e-02 2.6548e+00 9.3254e+00 2.7610e+00 - 5 1.2579e-05 7.5316e-06 1.1727e-02 3.0534e+00 9.3635e+00 2.7579e+00 - 6 1.2623e-05 7.5661e-06 1.1340e-02 3.0976e+00 9.3667e+00 2.7548e+00 - 7 1.2835e-05 7.7226e-06 1.1107e-02 2.9842e+00 9.3555e+00 2.7518e+00 - 8 1.3126e-05 7.9378e-06 1.0942e-02 2.8118e+00 9.3383e+00 2.7490e+00 - 9 1.3462e-05 8.1851e-06 1.0812e-02 2.6241e+00 9.3186e+00 2.7464e+00 - 10 1.3825e-05 8.4530e-06 1.0700e-02 2.4390e+00 9.2980e+00 2.7439e+00 - 11 1.4210e-05 8.7365e-06 1.0599e-02 2.2634e+00 9.2770e+00 2.7417e+00 - 12 1.4613e-05 9.0335e-06 1.0505e-02 2.0993e+00 9.2560e+00 2.7396e+00 - 13 1.5033e-05 9.3435e-06 1.0417e-02 1.9469e+00 9.2351e+00 2.7376e+00 - 14 1.5472e-05 9.6667e-06 1.0334e-02 1.8055e+00 9.2144e+00 2.7358e+00 - 15 1.5929e-05 1.0004e-05 1.0256e-02 1.6745e+00 9.1938e+00 2.7342e+00 - 16 1.6406e-05 1.0355e-05 1.0181e-02 1.5530e+00 9.1732e+00 2.7326e+00 - 17 1.6904e-05 1.0722e-05 1.0109e-02 1.4402e+00 9.1528e+00 2.7312e+00 - 18 1.7424e-05 1.1106e-05 1.0041e-02 1.3355e+00 9.1325e+00 2.7298e+00 - 19 1.7968e-05 1.1506e-05 9.9757e-03 1.2382e+00 9.1122e+00 2.7286e+00 - 20 1.8537e-05 1.1926e-05 9.9132e-03 1.1478e+00 9.0919e+00 2.7274e+00 - 21 1.9133e-05 1.2365e-05 9.8533e-03 1.0637e+00 9.0716e+00 2.7264e+00 - 22 1.9757e-05 1.2825e-05 9.7958e-03 9.8549e-01 9.0514e+00 2.7254e+00 - 23 2.0412e-05 1.3308e-05 9.7405e-03 9.1268e-01 9.0311e+00 2.7245e+00 - 24 2.1099e-05 1.3814e-05 9.6874e-03 8.4492e-01 9.0109e+00 2.7236e+00 - 25 2.1821e-05 1.4346e-05 9.6361e-03 7.8183e-01 8.9905e+00 2.7229e+00 - 26 2.2579e-05 1.4906e-05 9.5867e-03 7.2311e-01 8.9702e+00 2.7221e+00 - 27 2.3378e-05 1.5494e-05 9.5390e-03 6.6843e-01 8.9497e+00 2.7215e+00 - 28 2.4218e-05 1.6113e-05 9.4929e-03 6.1754e-01 8.9292e+00 2.7208e+00 - 29 2.5103e-05 1.6766e-05 9.4483e-03 5.7018e-01 8.9086e+00 2.7203e+00 - 30 2.6037e-05 1.7454e-05 9.4051e-03 5.2610e-01 8.8878e+00 2.7198e+00 - 31 2.7022e-05 1.8181e-05 9.3631e-03 4.8509e-01 8.8670e+00 2.7193e+00 - 32 2.8063e-05 1.8948e-05 9.3223e-03 4.4696e-01 8.8460e+00 2.7188e+00 - 33 2.9163e-05 1.9759e-05 9.2827e-03 4.1150e-01 8.8249e+00 2.7184e+00 - 34 3.0327e-05 2.0617e-05 9.2440e-03 3.7856e-01 8.8037e+00 2.7180e+00 - 35 3.1559e-05 2.1525e-05 9.2063e-03 3.4795e-01 8.7823e+00 2.7177e+00 - 36 3.2865e-05 2.2488e-05 9.1694e-03 3.1954e-01 8.7607e+00 2.7174e+00 - 37 3.4249e-05 2.3508e-05 9.1333e-03 2.9318e-01 8.7389e+00 2.7171e+00 - 38 3.5719e-05 2.4592e-05 9.0978e-03 2.6874e-01 8.7170e+00 2.7168e+00 - 39 3.7281e-05 2.5744e-05 9.0629e-03 2.4608e-01 8.6948e+00 2.7166e+00 - 40 3.8942e-05 2.6968e-05 9.0286e-03 2.2511e-01 8.6725e+00 2.7163e+00 - 41 4.0710e-05 2.8271e-05 8.9947e-03 2.0570e-01 8.6499e+00 2.7161e+00 - 42 4.2594e-05 2.9660e-05 8.9611e-03 1.8776e-01 8.6271e+00 2.7159e+00 - 43 4.4602e-05 3.1141e-05 8.9277e-03 1.7119e-01 8.6040e+00 2.7158e+00 - 44 4.6746e-05 3.2721e-05 8.8945e-03 1.5589e-01 8.5807e+00 2.7156e+00 - 45 4.9037e-05 3.4410e-05 8.8614e-03 1.4179e-01 8.5571e+00 2.7155e+00 - 46 5.1488e-05 3.6217e-05 8.8282e-03 1.2880e-01 8.5333e+00 2.7153e+00 - 47 5.4112e-05 3.8151e-05 8.7948e-03 1.1685e-01 8.5091e+00 2.7152e+00 - 48 5.6924e-05 4.0224e-05 8.7612e-03 1.0587e-01 8.4847e+00 2.7151e+00 - 49 5.9940e-05 4.2448e-05 8.7273e-03 9.5794e-02 8.4600e+00 2.7150e+00 - 50 6.3181e-05 4.4837e-05 8.6928e-03 8.6555e-02 8.4349e+00 2.7149e+00 - 51 6.6665e-05 4.7406e-05 8.6577e-03 7.8095e-02 8.4095e+00 2.7149e+00 - 52 7.0414e-05 5.0170e-05 8.6218e-03 7.0361e-02 8.3838e+00 2.7148e+00 - 53 7.4455e-05 5.3149e-05 8.5850e-03 6.3299e-02 8.3578e+00 2.7147e+00 - 54 7.8813e-05 5.6363e-05 8.5471e-03 5.6860e-02 8.3314e+00 2.7147e+00 - 55 8.3520e-05 5.9832e-05 8.5078e-03 5.1000e-02 8.3046e+00 2.7146e+00 - 56 8.8607e-05 6.3583e-05 8.4672e-03 4.5673e-02 8.2775e+00 2.7146e+00 - 57 9.4113e-05 6.7643e-05 8.4248e-03 4.0840e-02 8.2499e+00 2.7145e+00 - 58 1.0008e-04 7.2040e-05 8.3805e-03 3.6462e-02 8.2221e+00 2.7145e+00 - 59 1.0655e-04 7.6810e-05 8.3341e-03 3.2503e-02 8.1938e+00 2.7145e+00 - 60 1.1357e-04 8.1987e-05 8.2852e-03 2.8929e-02 8.1651e+00 2.7144e+00 - 61 1.2120e-04 8.7613e-05 8.2336e-03 2.5710e-02 8.1361e+00 2.7144e+00 - 62 1.2950e-04 9.3732e-05 8.1789e-03 2.2816e-02 8.1066e+00 2.7144e+00 - 63 1.3853e-04 1.0039e-04 8.1209e-03 2.0218e-02 8.0768e+00 2.7144e+00 - 64 1.4837e-04 1.0765e-04 8.0591e-03 1.7892e-02 8.0466e+00 2.7143e+00 - 65 1.5910e-04 1.1556e-04 7.9932e-03 1.5813e-02 8.0161e+00 2.7143e+00 - 66 1.7081e-04 1.2419e-04 7.9227e-03 1.3959e-02 7.9852e+00 2.7143e+00 - 67 1.8358e-04 1.3361e-04 7.8471e-03 1.2309e-02 7.9539e+00 2.7143e+00 - 68 1.9752e-04 1.4389e-04 7.7660e-03 1.0844e-02 7.9224e+00 2.7143e+00 - 69 2.1274e-04 1.5511e-04 7.6790e-03 9.5458e-03 7.8906e+00 2.7143e+00 - 70 2.2937e-04 1.6737e-04 7.5853e-03 8.3980e-03 7.8585e+00 2.7143e+00 - 71 2.4751e-04 1.8075e-04 7.4846e-03 7.3854e-03 7.8262e+00 2.7143e+00 - 72 2.6730e-04 1.9534e-04 7.3762e-03 6.4940e-03 7.7938e+00 2.7143e+00 - 73 2.8887e-04 2.1125e-04 7.2597e-03 5.7109e-03 7.7612e+00 2.7143e+00 - 74 3.1236e-04 2.2857e-04 7.1345e-03 5.0245e-03 7.7286e+00 2.7142e+00 - 75 3.3789e-04 2.4740e-04 7.0000e-03 4.4239e-03 7.6961e+00 2.7142e+00 - 76 3.6560e-04 2.6783e-04 6.8559e-03 3.8994e-03 7.6636e+00 2.7142e+00 - 77 3.9559e-04 2.8995e-04 6.7018e-03 3.4422e-03 7.6313e+00 2.7142e+00 - 78 4.2798e-04 3.1383e-04 6.5374e-03 3.0443e-03 7.5993e+00 2.7142e+00 - 79 4.6283e-04 3.3953e-04 6.3625e-03 2.6986e-03 7.5677e+00 2.7142e+00 - 80 5.0021e-04 3.6709e-04 6.1772e-03 2.3985e-03 7.5366e+00 2.7142e+00 - 81 5.4012e-04 3.9652e-04 5.9816e-03 2.1385e-03 7.5060e+00 2.7142e+00 - 82 5.8254e-04 4.2780e-04 5.7762e-03 1.9132e-03 7.4761e+00 2.7142e+00 - 83 6.2739e-04 4.6087e-04 5.5614e-03 1.7183e-03 7.4470e+00 2.7142e+00 - 84 6.7454e-04 4.9563e-04 5.3382e-03 1.5497e-03 7.4188e+00 2.7142e+00 - 85 7.2358e-04 5.3221e-04 5.1073e-03 1.4038e-03 7.3915e+00 2.7142e+00 - 86 7.7382e-04 5.7087e-04 4.8697e-03 1.2774e-03 7.3652e+00 2.7142e+00 - 87 8.2560e-04 6.1078e-04 4.6276e-03 1.1682e-03 7.3400e+00 2.7142e+00 - 88 8.7856e-04 6.5165e-04 4.3825e-03 1.0737e-03 7.3161e+00 2.7142e+00 - 89 9.3234e-04 6.9319e-04 4.1359e-03 9.9206e-04 7.2933e+00 2.7142e+00 - 90 9.8651e-04 7.3509e-04 3.8897e-03 9.2141e-04 7.2719e+00 2.7142e+00 - 91 1.0407e-03 7.7702e-04 3.6457e-03 8.6024e-04 7.2518e+00 2.7142e+00 - 92 1.0944e-03 8.1866e-04 3.4056e-03 8.0723e-04 7.2329e+00 2.7142e+00 - 93 1.1474e-03 8.5969e-04 3.1709e-03 7.6124e-04 7.2154e+00 2.7142e+00 - 94 1.1991e-03 8.9982e-04 2.9433e-03 7.2129e-04 7.1991e+00 2.7142e+00 - 95 1.2493e-03 9.3877e-04 2.7240e-03 6.8656e-04 7.1841e+00 2.7142e+00 - 96 1.2977e-03 9.7631e-04 2.5141e-03 6.5633e-04 7.1702e+00 2.7142e+00 - 97 1.3440e-03 1.0122e-03 2.3144e-03 6.2998e-04 7.1575e+00 2.7142e+00 - 98 1.3880e-03 1.0464e-03 2.1255e-03 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1.8710e-03 1.4115e-03 1.2917e-04 3.5568e-04 7.0424e+00 2.4840e+00 + 149 1.8714e-03 1.4115e-03 1.2844e-04 3.5565e-04 7.0424e+00 2.4840e+00 + 150 1.8717e-03 1.4115e-03 1.2779e-04 3.5562e-04 7.0424e+00 2.4840e+00 + 151 1.8720e-03 1.4114e-03 1.2721e-04 3.5560e-04 7.0423e+00 2.4840e+00 + 152 1.8722e-03 1.4114e-03 1.2670e-04 3.5558e-04 7.0423e+00 2.4840e+00 + 153 1.8725e-03 1.4113e-03 1.2625e-04 3.5556e-04 7.0423e+00 2.4840e+00 + 154 1.8727e-03 1.4113e-03 1.2585e-04 3.5555e-04 7.0423e+00 2.4840e+00 + 155 1.8730e-03 1.4112e-03 1.2549e-04 3.5553e-04 7.0423e+00 2.4840e+00 + 156 1.8732e-03 1.4111e-03 1.2517e-04 3.5552e-04 7.0423e+00 2.4840e+00 + 157 1.8734e-03 1.4111e-03 1.2489e-04 3.5551e-04 7.0423e+00 2.4840e+00 + 158 1.8736e-03 1.4110e-03 1.2464e-04 3.5551e-04 7.0423e+00 2.4840e+00 + 159 1.8738e-03 1.4109e-03 1.2442e-04 3.5550e-04 7.0423e+00 2.4840e+00 + 160 1.8740e-03 1.4108e-03 1.2423e-04 3.5549e-04 7.0422e+00 2.4840e+00 + 161 1.8742e-03 1.4107e-03 1.2405e-04 3.5549e-04 7.0422e+00 2.4840e+00 + 162 1.8743e-03 1.4106e-03 1.2390e-04 3.5549e-04 7.0422e+00 2.4840e+00 + 163 1.8745e-03 1.4105e-03 1.2376e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 164 1.8747e-03 1.4104e-03 1.2364e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 165 1.8748e-03 1.4103e-03 1.2353e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 166 1.8750e-03 1.4102e-03 1.2344e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 167 1.8751e-03 1.4101e-03 1.2335e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 168 1.8753e-03 1.4099e-03 1.2328e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 169 1.8754e-03 1.4098e-03 1.2321e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 170 1.8756e-03 1.4097e-03 1.2315e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 171 1.8757e-03 1.4096e-03 1.2310e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 172 1.8759e-03 1.4095e-03 1.2305e-04 3.5548e-04 7.0422e+00 2.4840e+00 + 173 1.8760e-03 1.4094e-03 1.2301e-04 3.5549e-04 7.0422e+00 2.4840e+00 + 174 1.8761e-03 1.4093e-03 1.2297e-04 3.5549e-04 7.0422e+00 2.4840e+00 + 175 1.8763e-03 1.4092e-03 1.2294e-04 3.5549e-04 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3.5553e-04 7.0423e+00 2.4840e+00 + 190 1.8781e-03 1.4075e-03 1.2273e-04 3.5553e-04 7.0423e+00 2.4840e+00 + 191 1.8782e-03 1.4074e-03 1.2272e-04 3.5553e-04 7.0423e+00 2.4840e+00 + 192 1.8783e-03 1.4073e-03 1.2272e-04 3.5554e-04 7.0423e+00 2.4840e+00 + 193 1.8784e-03 1.4072e-03 1.2271e-04 3.5554e-04 7.0423e+00 2.4840e+00 + 194 1.8785e-03 1.4071e-03 1.2271e-04 3.5554e-04 7.0423e+00 2.4840e+00 + 195 1.8786e-03 1.4070e-03 1.2271e-04 3.5555e-04 7.0423e+00 2.4840e+00 + 196 1.8787e-03 1.4069e-03 1.2270e-04 3.5555e-04 7.0423e+00 2.4840e+00 + 197 1.8788e-03 1.4068e-03 1.2270e-04 3.5555e-04 7.0423e+00 2.4840e+00 + 198 1.8789e-03 1.4067e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00 + 199 1.8790e-03 1.4066e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00 + 200 1.8792e-03 1.4065e-03 1.2270e-04 3.5556e-04 7.0423e+00 2.4840e+00 diff --git a/ex15.out b/ex15.out index 836fe8a5..b092164d 100644 --- a/ex15.out +++ b/ex15.out @@ -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 shifts 110 END -------------------------------- -End of Run after 10.98 Seconds. -------------------------------- +------------------------------ +End of Run after 11.4 Seconds. +------------------------------ diff --git a/ex15a.out b/ex15a.out index 02ac835c..7795e8e4 100644 --- a/ex15a.out +++ b/ex15a.out @@ -190,6 +190,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. shifts 110 END ------------------------------- -End of Run after 10.96 Seconds. +End of Run after 11.43 Seconds. ------------------------------- diff --git a/ex15b.out b/ex15b.out index 1eb494b0..b90409ab 100644 --- a/ex15b.out +++ b/ex15b.out @@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. shifts 110 END ------------------------------- -End of Run after 10.99 Seconds. +End of Run after 11.41 Seconds. ------------------------------- diff --git a/ex16.out b/ex16.out index 367a0f02..23ef4678 100644 --- a/ex16.out +++ b/ex16.out @@ -82,14 +82,14 @@ Initial solution 1. Density (g/cm3) = 0.99708 Volume (L) = 1.00305 Activity of water = 1.000 - Ionic strength = 4.851e-04 + Ionic strength = 4.852e-04 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 7.824e-04 - Total CO2 (mol/kg) = 7.824e-04 + Total carbon (mol/kg) = 7.825e-04 + Total CO2 (mol/kg) = 7.825e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 - Iterations = 8 + Iterations = 7 Total H = 1.110139e+02 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 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 -C(4) 7.824e-04 - CO2 4.539e-04 4.539e-04 -3.343 -3.343 0.000 30.26 - HCO3- 3.280e-04 3.200e-04 -3.484 -3.495 -0.011 24.58 - CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66 - NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 - MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 - CO3-2 2.627e-08 2.378e-08 -7.581 -7.624 -0.043 -4.41 - CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 - MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 - NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 +C(4) 7.825e-04 + CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 29.09 + HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.70 + CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 + MgHCO3+ 1.003e-07 9.781e-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 + NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13 + CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 + MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 + NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63 Ca 7.800e-05 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 - CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 - CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 + CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 + CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + 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) - 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 1.365e-05 -4.854 -4.865 -0.011 18.07 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) Mg 2.900e-05 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 - 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) Na 1.340e-04 - Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.40 - NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 - NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41 - NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 - NaOH 2.095e-22 2.095e-22 -21.679 -21.679 0.000 (0) + Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.40 + NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 2.13 + NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 18.41 + NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -0.63 + NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 SO4-2 9.827e-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 - 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) 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 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 @@ -199,14 +199,14 @@ Initial solution 2. Density (g/cm3) = 0.99713 Volume (L) = 1.00309 Activity of water = 1.000 - Ionic strength = 1.313e-03 + Ionic strength = 1.314e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 - Iterations = 7 + Iterations = 6 Total H = 1.110150e+02 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 - HCO3- 8.903e-04 8.554e-04 -3.050 -3.068 -0.017 24.60 - CO2 3.047e-04 3.048e-04 -3.516 -3.516 0.000 30.26 - CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.231e-07 5.983e-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 2.970e-07 2.531e-07 -6.527 -6.597 -0.069 -4.35 - CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60 - MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 - NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 + HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.72 + CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 29.09 + CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 + MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 + CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.49 + NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13 + CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 + NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61 Ca 2.600e-04 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 - 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) - 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 2.880e-05 -4.523 -4.541 -0.018 18.08 H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 K 4.000e-05 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 - KSO4- 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+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 - 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) Na 2.590e-04 - Na+ 2.585e-04 2.482e-04 -3.588 -3.605 -0.018 -1.38 - NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41 - NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44 - NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 - NaOH 1.585e-21 1.585e-21 -20.800 -20.800 0.000 (0) + Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.38 + NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 2.13 + NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 18.44 + NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -0.61 + NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.389e-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 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 - KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0) + NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 18.44 + KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 (0) 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 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 @@ -278,12 +278,12 @@ Si 4.100e-04 Calcite -1.78 -10.26 -8.48 CaCO3 Chalcedony 0.16 -3.39 -3.55 SiO2 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 - 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 Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.72 -8.15 1.57 NaCl + Halite -9.71 -8.14 1.57 NaCl O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 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 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 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 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 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 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 - 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 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 @@ -368,7 +368,7 @@ Solution 1: Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 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 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 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 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 - 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 Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 diff --git a/ex18.out b/ex18.out index 72fcdbb7..8e07296a 100644 --- a/ex18.out +++ b/ex18.out @@ -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 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.01 - CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 35.36 + 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 33.67 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 - 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 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) - 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) - 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+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 @@ -184,11 +184,11 @@ Mg 1.010e-03 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) Na 2.000e-05 - Na+ 1.982e-05 1.825e-05 -4.703 -4.739 -0.036 -2.33 - NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41 - NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16 - NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67 - NaOH 1.885e-22 1.888e-22 -21.725 -21.724 0.001 (0) + Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.33 + NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 2.13 + NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 18.16 + NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.49 + NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 @@ -196,7 +196,7 @@ S(6) 1.600e-04 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 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) 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) @@ -207,7 +207,7 @@ S(6) 1.600e-04 Phase SI log IAP log K(283 K, 1 atm) 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 CH2O -33.73 -33.73 0.00 CH2O 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 H2(g) -15.13 -18.18 -3.05 H2 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 O2(g) -58.39 -61.15 -2.76 O2 Siderite -0.86 -11.66 -10.79 FeCO3 @@ -242,20 +242,20 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (uS/cm, 63 oC) = 10081 + Specific Conductance (uS/cm, 63 oC) = 10103 Density (g/cm3) = 0.98527 Volume (L) = 1.02100 Activity of water = 0.999 - Ionic strength = 7.389e-02 + Ionic strength = 7.403e-02 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 Temperature (deg C) = 63.00 - Electrical balance (eq) = 3.202e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 + Electrical balance (eq) = 3.239e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15 Iterations = 8 Total H = 1.110179e+02 - Total O = 5.560453e+01 + Total O = 5.560449e+01 ---------------------------------Redox couples--------------------------------- @@ -268,100 +268,100 @@ Initial solution 2. Mysse Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 - H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 + H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.604e-03 3.656e-03 -2.337 -2.437 -0.100 26.24 - CO2 1.740e-03 1.770e-03 -2.759 -2.752 0.007 23.72 - CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 - NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 - MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 - CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 - CO3-2 2.728e-06 1.085e-06 -5.564 -5.965 -0.401 -2.63 - MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 - NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 - FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) - FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) + HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.27 + CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 23.33 + CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 + MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 + NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13 + CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 + NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80 + CO3-2 2.794e-06 1.111e-06 -5.554 -5.954 -0.401 -6.56 + MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 + FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0) + FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0) Ca 1.128e-02 - Ca+2 7.604e-03 3.039e-03 -2.119 -2.517 -0.398 -17.56 - CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 - CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 - CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 - CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) - CaOH+ 2.614e-09 2.051e-09 -8.583 -8.688 -0.105 (0) + Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56 + CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 + CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 + CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 + CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -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 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(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) - Fe+2 6.004e-08 2.467e-08 -7.222 -7.608 -0.386 -19.91 - FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) - FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) - Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) - FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) - FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0) - FeOH+ 4.987e-10 3.937e-10 -9.302 -9.405 -0.103 (0) - Fe(OH)2 2.514e-13 2.557e-13 -12.600 -12.592 0.007 (0) - FeHSO4+ 1.151e-13 9.036e-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(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) + Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.91 + FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0) + FeHCO3+ 1.176e-08 9.225e-09 -7.930 -8.035 -0.105 (0) + Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) + FeCO3 6.456e-10 6.567e-10 -9.190 -9.183 0.007 (0) + FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) + FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0) + Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) + FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) + Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0) 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+ 2.393e-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 - MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 - Mg+2 2.094e-03 8.664e-04 -2.679 -3.062 -0.383 -22.47 - MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 - MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 - MgOH+ 3.332e-07 2.685e-07 -6.477 -6.571 -0.094 (0) + MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 + Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47 + MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 + MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 + MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0) Na 3.189e-02 - Na+ 3.074e-02 2.426e-02 -1.512 -1.615 -0.103 0.16 - NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 - NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 - NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 - NaOH 1.099e-18 1.118e-18 -17.959 -17.952 0.007 (0) + Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.16 + NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89 + NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 2.13 + NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.80 + NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 S(-2) 2.600e-04 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 - Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) - Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) - S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) + Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) + Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) + S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) S(6) 1.986e-02 - SO4-2 1.296e-02 5.003e-03 -1.887 -2.301 -0.413 16.30 - CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 - MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 - NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 - KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0) - HSO4- 3.883e-07 3.047e-07 -6.411 -6.516 -0.105 41.70 - FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) - CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) - FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0) + SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 16.30 + CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 + MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 + NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 17.89 + KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0) + HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70 + FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 (0) + CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) + FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(336 K, 1 atm) Anhydrite -0.07 -4.82 -4.75 CaSO4 - Aragonite 0.19 -8.48 -8.67 CaCO3 - Calcite 0.31 -8.48 -8.79 CaCO3 - CH2O -14.60 -14.60 0.00 CH2O - CO2(g) -0.97 -2.75 -1.79 CO2 - Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 - FeS(ppt) -1.02 -4.94 -3.92 FeS + Aragonite 0.20 -8.47 -8.67 CaCO3 + Calcite 0.32 -8.47 -8.79 CaCO3 + CH2O -14.59 -14.59 0.00 CH2O + CO2(g) -0.95 -2.74 -1.79 CO2 + Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2 + FeS(ppt) -1.03 -4.94 -3.92 FeS Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O H2(g) -6.08 -9.22 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O 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 Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O O2(g) -59.99 -63.06 -3.07 O2 Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.48 -13.57 -11.10 FeCO3 + Siderite -2.47 -13.56 -11.10 FeCO3 Sulfur -2.12 1.98 4.09 S Sylvite -4.59 -4.59 0.00 KCl @@ -400,7 +400,7 @@ Solution 2: Mysse Input Delta Input+Delta 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) 6.870e-03 + 0.000e+00 = 6.870e-03 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 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.216e-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 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -423,8 +423,8 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.704733 = 12.7953 - 13C CH2O -25 + 3.85425 = -21.1457 + 34S Anhydrite 13.5 + -0.735135 = 12.7649 + 13C CH2O -25 + 4.0781 = -20.9219 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum @@ -432,24 +432,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum - Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 - Calcite -2.404e-02 -2.597e-02 -2.111e-02 CaCO3 - Anhydrite 2.292e-02 2.036e-02 2.377e-02 CaSO4 - CH2O 4.208e-03 2.467e-03 5.795e-03 CH2O - Goethite 9.829e-04 5.106e-04 1.414e-03 FeOOH - Pyrite -9.835e-04 -1.413e-03 -5.123e-04 FeS2 - MgX2 -7.672e-03 -8.598e-03 -6.972e-03 MgX2 - NaX 1.534e-02 1.394e-02 1.720e-02 NaX + Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 + Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3 + Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4 + CH2O 4.248e-03 2.509e-03 5.832e-03 CH2O + Goethite 9.935e-04 5.217e-04 1.424e-03 FeOOH + Pyrite -9.941e-04 -1.424e-03 -5.235e-04 FeS2 + MgX2 -7.654e-03 -8.578e-03 -6.972e-03 MgX2 + NaX 1.531e-02 1.394e-02 1.716e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: - Fe(3) 9.829e-04 + Fe(3) 9.935e-04 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 delta/uncertainty limit: 4.414e+00 +Sum of residuals (epsilons in documentation): 2.327e+00 +Sum of delta/uncertainty limit: 4.497e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -484,17 +484,17 @@ Solution 2: Mysse Input Delta Input+Delta 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) 6.870e-03 + -3.353e-04 = 6.535e-03 - Ca 1.128e-02 + 0.000e+00 = 1.128e-02 + C(4) 6.870e-03 + -3.435e-04 = 6.527e-03 + Ca 1.128e-02 + -1.219e-04 = 1.116e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.216e-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 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -507,7 +507,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.147137 = 13.3529 + 34S Anhydrite 13.5 + -0.164666 = 13.3353 13C CH2O -25 + 5 = -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 Phase mole transfers: Minimum Maximum - Dolomite 5.448e-03 4.995e-03 5.843e-03 CaMg(CO3)2 - Calcite -1.215e-02 -1.336e-02 -1.065e-02 CaCO3 - Anhydrite 2.254e-02 2.036e-02 2.298e-02 CaSO4 - CH2O 3.489e-03 2.467e-03 4.303e-03 CH2O - Goethite 7.913e-04 5.106e-04 1.016e-03 FeOOH - Pyrite -7.919e-04 -1.016e-03 -5.123e-04 FeS2 - Ca.75Mg.25X2 -7.672e-03 -8.598e-03 -6.972e-03 Ca.75Mg.25X2 - NaX 1.534e-02 1.394e-02 1.720e-02 NaX + Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2 + Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3 + Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4 + CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O + Goethite 7.972e-04 5.217e-04 1.015e-03 FeOOH + Pyrite -7.978e-04 -1.015e-03 -5.235e-04 FeS2 + Ca.75Mg.25X2 -7.775e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2 + NaX 1.555e-02 1.394e-02 1.716e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: - Fe(3) 7.913e-04 + Fe(3) 7.972e-04 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 delta/uncertainty limit: 7.340e+00 +Sum of residuals (epsilons in documentation): 3.401e+00 +Sum of delta/uncertainty limit: 7.460e+00 Maximum fractional error in element concentration: 5.000e-02 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. ------------------------------ diff --git a/ex21.out b/ex21.out index 37938a42..d983f18f 100644 --- a/ex21.out +++ b/ex21.out @@ -433,14 +433,14 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (uS/cm, 23 oC) = 29877 + Specific Conductance (uS/cm, 23 oC) = 29881 Density (g/cm3) = 1.01169 Volume (L) = 0.20165 Activity of water = 0.990 - Ionic strength = 3.657e-01 + Ionic strength = 3.658e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.793e-04 - Total CO2 (mol/kg) = 4.793e-04 + Total carbon (mol/kg) = 4.787e-04 + Total CO2 (mol/kg) = 4.787e-04 Temperature (deg C) = 23.00 Electrical balance (eq) = -1.312e-04 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 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 -C(4) 4.793e-04 - HCO3- 3.229e-04 2.295e-04 -3.491 -3.639 -0.148 26.37 - NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 - CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 - MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 - CO2 1.235e-05 1.343e-05 -4.908 -4.872 0.037 30.80 - CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 - MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 - CO3-2 1.612e-06 4.110e-07 -5.793 -6.386 -0.593 -1.89 - SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) - NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 - SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 +C(4) 4.787e-04 + HCO3- 3.775e-04 2.682e-04 -3.423 -3.571 -0.148 25.98 + CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 + NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 2.13 + MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 + CO2 1.444e-05 1.570e-05 -4.841 -4.804 0.037 29.58 + CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 + NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.37 + MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 + CO3-2 1.885e-06 4.805e-07 -5.725 -6.318 -0.594 -3.32 + SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) + SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 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 - CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 - CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 - CaOH+ 5.899e-08 4.315e-08 -7.229 -7.365 -0.136 (0) - CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0) + CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 + CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 + CaOH+ 5.898e-08 4.314e-08 -7.229 -7.365 -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 2.017e-01 -0.523 -0.695 -0.172 18.53 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 KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0) Mg 1.690e-02 - Mg+2 1.511e-02 4.618e-03 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 - MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 - MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 - MgOH+ 7.505e-07 5.510e-07 -6.125 -6.259 -0.134 (0) + Mg+2 1.511e-02 4.617e-03 -1.821 -2.336 -0.515 -20.64 + MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 + MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 + MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 + MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) Na 2.400e-01 - Na+ 2.377e-01 1.722e-01 -0.624 -0.764 -0.140 -0.90 - NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10 - NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 - NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 - NaOH 5.413e-18 5.889e-18 -17.267 -17.230 0.037 (0) + Na+ 2.377e-01 1.723e-01 -0.624 -0.764 -0.140 -0.90 + NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 21.10 + NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 2.13 + NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.37 + NaOH 5.415e-18 5.890e-18 -17.266 -17.230 0.037 (0) O(0) 2.437e-04 O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 S(6) 1.410e-02 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 - MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 - SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16 + MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 + 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) 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+2 4.623e-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 - SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) - SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 - SrOH+ 3.694e-10 2.590e-10 -9.432 -9.587 -0.154 (0) + Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 + SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 + SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) + SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 + SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(296 K, 1 atm) Anhydrite -0.65 -4.91 -4.26 CaSO4 - Aragonite -0.24 -8.57 -8.32 CaCO3 - Calcite -0.10 -8.57 -8.47 CaCO3 + Aragonite -0.18 -8.50 -8.32 CaCO3 + Calcite -0.03 -8.50 -8.47 CaCO3 Celestite 0.03 -6.62 -6.65 SrSO4 - CO2(g) -3.43 -4.87 -1.44 CO2 - Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 + CO2(g) -3.37 -4.80 -1.44 CO2 + Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl 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 @@ -957,6 +957,6 @@ WARNING: No dispersivities were read; disp = 0 assumed. END END ------------------------------- -End of Run after 23.34 Seconds. +End of Run after 23.45 Seconds. ------------------------------- diff --git a/ex22.out b/ex22.out index 44fde3de..fd173f9c 100644 --- a/ex22.out +++ b/ex22.out @@ -220,7 +220,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 13.20 atmospheres (Peng-Robinson calculation) +Total pressure: 13.21 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.71e+00 liters/mole P * Vm / RT: 0.92376 (Compressibility Factor Z) @@ -229,63 +229,63 @@ Total pressure: 13.20 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.12 1.316e+01 0.928 0.000e+00 5.825e-01 5.825e-01 -H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04 +CO2(g) 1.12 1.318e+01 0.928 0.000e+00 5.830e-01 5.830e-01 +H2O(g) -1.45 3.585e-02 0.878 1.285e-03 1.586e-03 3.008e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.175e-01 4.175e-01 + C 4.170e-01 4.170e-01 ----------------------------Description of solution---------------------------- pH = 3.365 Charge balance - pe = 14.449 Adjusted to redox equilibrium + pe = 14.447 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 171 - Density (g/cm3) = 1.00328 - Volume (L) = 1.03541 + Density (g/cm3) = 1.00374 + Volume (L) = 1.03489 Activity of water = 0.993 - Ionic strength = 4.420e-04 + Ionic strength = 4.416e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 4.175e-01 + Total CO2 (mol/kg) = 4.170e-01 Temperature (deg C) = 25.00 - Pressure (atm) = 13.20 + Pressure (atm) = 13.21 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 Total H = 1.110093e+02 - Total O = 5.633966e+01 + Total O = 5.633861e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.420e-04 4.319e-04 -3.355 -3.365 -0.010 0.00 - OH- 2.410e-11 2.353e-11 -10.618 -10.628 -0.010 -4.07 + H+ 4.416e-04 4.315e-04 -3.355 -3.365 -0.010 0.00 + OH- 2.413e-11 2.355e-11 -10.618 -10.628 -0.010 -4.07 H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.504 -118.504 0.000 32.22 -C(4) 4.175e-01 - CO2 4.171e-01 4.171e-01 -0.380 -0.380 0.000 30.29 - HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.59 - CO3-2 5.230e-11 4.755e-11 -10.282 -10.323 -0.041 -4.31 -H(0) 3.285e-39 - H2 1.643e-39 1.643e-39 -38.784 -38.784 0.000 28.60 -O(0) 2.968e-15 - O2 1.484e-15 1.484e-15 -14.829 -14.829 0.000 30.38 + CH4 0.000e+00 0.000e+00 -118.490 -118.490 0.000 32.22 +C(4) 4.170e-01 + CO2 4.166e-01 4.166e-01 -0.380 -0.380 0.000 29.14 + HCO3- 4.416e-04 4.312e-04 -3.355 -3.365 -0.010 24.71 + CO3-2 5.233e-11 4.758e-11 -10.281 -10.323 -0.041 -5.42 +H(0) 3.314e-39 + H2 1.657e-39 1.657e-39 -38.781 -38.781 0.000 28.60 +O(0) 2.916e-15 + O2 1.458e-15 1.458e-15 -14.836 -14.836 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 13 atm) - CH4(g) -115.65 -118.50 -2.85 CH4 + CH4(g) -115.64 -118.49 -2.85 CH4 CO2(g) 1.09 -0.38 -1.47 CO2 Pressure 13.2 atm, phi 0.928. - H2(g) -35.68 -38.78 -3.11 H2 + H2(g) -35.67 -38.78 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. - O2(g) -11.93 -14.83 -2.90 O2 + O2(g) -11.94 -14.84 -2.90 O2 Reaction step 3. @@ -310,72 +310,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 25.88 atmospheres (Peng-Robinson calculation) +Total pressure: 25.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.98e-01 liters/mole - P * Vm / RT: 0.84357 (Compressibility Factor Z) + Molar volume: 7.97e-01 liters/mole + P * Vm / RT: 0.84361 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.41 2.583e+01 0.861 5.825e-01 1.252e+00 6.693e-01 -H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04 +CO2(g) 1.41 2.585e+01 0.861 5.830e-01 1.252e+00 6.694e-01 +H2O(g) -1.38 4.127e-02 0.766 1.586e-03 1.999e-03 4.132e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.483e-01 7.483e-01 + C 7.476e-01 7.476e-01 ----------------------------Description of solution---------------------------- - pH = 3.236 Charge balance - pe = 14.671 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 231 - Density (g/cm3) = 1.00822 - Volume (L) = 1.06085 + pH = 3.237 Charge balance + pe = 2.249 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 230 + Density (g/cm3) = 1.00903 + Volume (L) = 1.05993 Activity of water = 0.987 - Ionic strength = 5.959e-04 + Ionic strength = 5.953e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 7.483e-01 + Total CO2 (mol/kg) = 7.476e-01 Temperature (deg C) = 25.00 - Pressure (atm) = 25.88 + Pressure (atm) = 25.89 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 40 Total H = 1.110084e+02 - Total O = 5.700075e+01 + Total O = 5.699933e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.959e-04 5.802e-04 -3.225 -3.236 -0.012 0.00 - OH- 1.811e-11 1.761e-11 -10.742 -10.754 -0.012 -4.02 + H+ 5.953e-04 5.796e-04 -3.225 -3.237 -0.012 0.00 + OH- 1.813e-11 1.763e-11 -10.742 -10.754 -0.012 -4.02 H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.004 -119.004 0.000 32.22 -C(4) 7.483e-01 - CO2 7.477e-01 7.478e-01 -0.126 -0.126 0.000 30.32 - HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.61 - CO3-2 5.385e-11 4.825e-11 -10.269 -10.316 -0.048 -4.19 -H(0) 2.103e-39 - H2 1.052e-39 1.052e-39 -38.978 -38.978 0.000 28.59 -O(0) 6.972e-15 - O2 3.486e-15 3.486e-15 -14.458 -14.458 0.000 30.36 +C(-4) 2.352e-20 + CH4 2.352e-20 2.352e-20 -19.629 -19.629 0.000 32.22 +C(4) 7.476e-01 + CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 29.20 + HCO3- 5.953e-04 5.792e-04 -3.225 -3.237 -0.012 24.73 + CO3-2 5.392e-11 4.832e-11 -10.268 -10.316 -0.048 -5.28 +H(0) 1.468e-14 + H2 7.342e-15 7.343e-15 -14.134 -14.134 0.000 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.146 -64.146 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 26 atm) - CH4(g) -116.15 -119.00 -2.86 CH4 - CO2(g) 1.35 -0.13 -1.47 CO2 Pressure 25.8 atm, phi 0.861. - H2(g) -35.86 -38.98 -3.11 H2 + CH4(g) -16.77 -19.63 -2.86 CH4 + CO2(g) 1.35 -0.13 -1.47 CO2 Pressure 25.9 atm, phi 0.861. + H2(g) -11.02 -14.13 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. - O2(g) -11.55 -14.46 -2.91 O2 + O2(g) -61.24 -64.15 -2.91 O2 Reaction step 4. @@ -400,72 +400,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 37.42 atmospheres (Peng-Robinson calculation) +Total pressure: 37.44 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.98e-01 liters/mole - P * Vm / RT: 0.76122 (Compressibility Factor Z) + P * Vm / RT: 0.76133 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.57 3.737e+01 0.802 1.252e+00 2.007e+00 7.550e-01 -H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04 +CO2(g) 1.57 3.739e+01 0.802 1.252e+00 2.007e+00 7.549e-01 +H2O(g) -1.32 4.772e-02 0.665 1.999e-03 2.562e-03 5.624e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.933e-01 9.933e-01 + C 9.928e-01 9.927e-01 ----------------------------Description of solution---------------------------- - pH = 3.173 Charge balance - pe = 14.701 Adjusted to redox equilibrium + pH = 3.174 Charge balance + pe = 14.535 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 267 - Density (g/cm3) = 1.01190 - Volume (L) = 1.07950 + Density (g/cm3) = 1.01296 + Volume (L) = 1.07832 Activity of water = 0.983 - Ionic strength = 6.904e-04 + Ionic strength = 6.895e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 9.933e-01 + Total CO2 (mol/kg) = 9.928e-01 Temperature (deg C) = 25.00 - Pressure (atm) = 37.42 + Pressure (atm) = 37.44 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 38 Total H = 1.110073e+02 - Total O = 5.749019e+01 + Total O = 5.748905e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.904e-04 6.709e-04 -3.161 -3.173 -0.012 0.00 - OH- 1.579e-11 1.533e-11 -10.802 -10.815 -0.013 -3.98 + H+ 6.895e-04 6.701e-04 -3.161 -3.174 -0.012 0.00 + OH- 1.581e-11 1.534e-11 -10.801 -10.814 -0.013 -3.98 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.619 -118.619 0.000 32.22 -C(4) 9.933e-01 - CO2 9.926e-01 9.928e-01 -0.003 -0.003 0.000 30.34 - HCO3- 6.904e-04 6.703e-04 -3.161 -3.174 -0.013 24.62 - CO3-2 5.501e-11 4.890e-11 -10.260 -10.311 -0.051 -4.09 -H(0) 2.418e-39 - H2 1.209e-39 1.209e-39 -38.918 -38.918 0.000 28.59 -O(0) 5.104e-15 - O2 2.552e-15 2.552e-15 -14.593 -14.593 0.000 30.35 + CH4 0.000e+00 0.000e+00 -117.292 -117.292 0.000 32.22 +C(4) 9.928e-01 + CO2 9.921e-01 9.922e-01 -0.003 -0.003 0.000 29.25 + HCO3- 6.895e-04 6.695e-04 -3.161 -3.174 -0.013 24.74 + CO3-2 5.511e-11 4.899e-11 -10.259 -10.310 -0.051 -5.15 +H(0) 5.193e-39 + H2 2.596e-39 2.597e-39 -38.586 -38.586 0.000 28.59 +O(0) 1.107e-15 + O2 5.534e-16 5.535e-16 -15.257 -15.257 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 37 atm) - CH4(g) -115.75 -118.62 -2.86 CH4 + CH4(g) -114.43 -117.29 -2.86 CH4 CO2(g) 1.48 -0.00 -1.48 CO2 Pressure 37.4 atm, phi 0.802. - H2(g) -35.80 -38.92 -3.12 H2 + H2(g) -35.47 -38.59 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. - O2(g) -11.68 -14.59 -2.91 O2 + O2(g) -12.34 -15.26 -2.91 O2 Reaction step 5. @@ -490,17 +490,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 47.24 atmospheres (Peng-Robinson calculation) +Total pressure: 47.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.52e-01 liters/mole - P * Vm / RT: 0.67936 (Compressibility Factor Z) + P * Vm / RT: 0.67956 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.67 4.718e+01 0.752 2.007e+00 2.839e+00 8.319e-01 -H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04 +CO2(g) 1.67 4.720e+01 0.752 2.007e+00 2.839e+00 8.316e-01 +H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.315e-03 7.534e-04 -----------------------------Solution composition------------------------------ @@ -511,51 +511,51 @@ H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04 ----------------------------Description of solution---------------------------- pH = 3.138 Charge balance - pe = 14.795 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 290 - Density (g/cm3) = 1.01446 - Volume (L) = 1.09217 + pe = 14.697 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 289 + Density (g/cm3) = 1.01569 + Volume (L) = 1.09084 Activity of water = 0.980 - Ionic strength = 7.498e-04 + Ionic strength = 7.489e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.161e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 47.24 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 47.25 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110058e+02 - Total O = 5.782562e+01 + Total O = 5.782519e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.498e-04 7.279e-04 -3.125 -3.138 -0.013 0.00 - OH- 1.466e-11 1.421e-11 -10.834 -10.847 -0.014 -3.94 + H+ 7.489e-04 7.270e-04 -3.126 -3.138 -0.013 0.00 + OH- 1.467e-11 1.423e-11 -10.833 -10.847 -0.014 -3.94 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.025 -119.025 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.247 -118.247 0.000 32.22 C(4) 1.161e+00 - CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 30.37 - HCO3- 7.498e-04 7.273e-04 -3.125 -3.138 -0.013 24.63 - CO3-2 5.590e-11 4.946e-11 -10.253 -10.306 -0.053 -4.01 -H(0) 1.824e-39 - H2 9.120e-40 9.121e-40 -39.040 -39.040 0.000 28.58 -O(0) 8.735e-15 - O2 4.368e-15 4.368e-15 -14.360 -14.360 0.000 30.33 + CO2 1.160e+00 1.161e+00 0.065 0.065 0.000 29.29 + HCO3- 7.489e-04 7.264e-04 -3.126 -3.139 -0.013 24.75 + CO3-2 5.602e-11 4.957e-11 -10.252 -10.305 -0.053 -5.05 +H(0) 2.856e-39 + H2 1.428e-39 1.428e-39 -38.845 -38.845 0.000 28.58 +O(0) 3.563e-15 + O2 1.782e-15 1.782e-15 -14.749 -14.749 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 47 atm) - CH4(g) -116.16 -119.02 -2.87 CH4 + CH4(g) -115.38 -118.25 -2.87 CH4 CO2(g) 1.55 0.06 -1.49 CO2 Pressure 47.2 atm, phi 0.752. - H2(g) -35.92 -39.04 -3.12 H2 + H2(g) -35.72 -38.85 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. - O2(g) -11.44 -14.36 -2.92 O2 + O2(g) -11.83 -14.75 -2.92 O2 Reaction step 6. @@ -580,72 +580,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 54.92 atmospheres (Peng-Robinson calculation) +Total pressure: 54.94 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.68e-01 liters/mole - P * Vm / RT: 0.60062 (Compressibility Factor Z) + P * Vm / RT: 0.60090 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.74 5.485e+01 0.713 2.839e+00 3.733e+00 8.941e-01 -H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04 +CO2(g) 1.74 5.487e+01 0.713 2.839e+00 3.733e+00 8.937e-01 +H2O(g) -1.20 6.325e-02 0.506 3.315e-03 4.302e-03 9.868e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.267e+00 1.267e+00 + C 1.268e+00 1.267e+00 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance - pe = 14.915 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 304 - Density (g/cm3) = 1.01613 - Volume (L) = 1.10006 + pe = 14.828 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 303 + Density (g/cm3) = 1.01745 + Volume (L) = 1.09865 Activity of water = 0.978 - Ionic strength = 7.860e-04 + Ionic strength = 7.851e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.267e+00 + Total CO2 (mol/kg) = 1.268e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 54.92 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 54.94 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110038e+02 - Total O = 5.803643e+01 + Total O = 5.803687e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.860e-04 7.626e-04 -3.105 -3.118 -0.013 0.00 - OH- 1.407e-11 1.363e-11 -10.852 -10.865 -0.014 -3.91 + H+ 7.851e-04 7.616e-04 -3.105 -3.118 -0.013 0.00 + OH- 1.409e-11 1.365e-11 -10.851 -10.865 -0.014 -3.91 H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.785 -119.785 0.000 32.22 -C(4) 1.267e+00 - CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 30.38 - HCO3- 7.860e-04 7.618e-04 -3.105 -3.118 -0.014 24.64 - CO3-2 5.655e-11 4.990e-11 -10.248 -10.302 -0.054 -3.94 -H(0) 1.144e-39 - H2 5.719e-40 5.720e-40 -39.243 -39.243 0.000 28.58 -O(0) 2.178e-14 - O2 1.089e-14 1.089e-14 -13.963 -13.963 0.000 30.32 + CH4 0.000e+00 0.000e+00 -119.092 -119.092 0.000 32.22 +C(4) 1.268e+00 + CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 29.32 + HCO3- 7.851e-04 7.609e-04 -3.105 -3.119 -0.014 24.76 + CO3-2 5.669e-11 5.003e-11 -10.246 -10.301 -0.054 -4.97 +H(0) 1.706e-39 + H2 8.530e-40 8.532e-40 -39.069 -39.069 0.000 28.58 +O(0) 9.788e-15 + O2 4.894e-15 4.895e-15 -14.310 -14.310 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 55 atm) - CH4(g) -116.91 -119.79 -2.87 CH4 + CH4(g) -116.22 -119.09 -2.87 CH4 CO2(g) 1.59 0.10 -1.49 CO2 Pressure 54.9 atm, phi 0.713. - H2(g) -36.11 -39.24 -3.13 H2 + H2(g) -35.94 -39.07 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. - O2(g) -11.04 -13.96 -2.92 O2 + O2(g) -11.39 -14.31 -2.92 O2 Reaction step 7. @@ -670,17 +670,17 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 60.33 atmospheres (Peng-Robinson calculation) +Total pressure: 60.35 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.14e-01 liters/mole - P * Vm / RT: 0.52708 (Compressibility Factor Z) + P * Vm / RT: 0.52740 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.78 6.025e+01 0.684 3.733e+00 4.672e+00 9.397e-01 -H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03 +CO2(g) 1.78 6.028e+01 0.684 3.733e+00 4.672e+00 9.393e-01 +H2O(g) -1.14 7.177e-02 0.447 4.302e-03 5.562e-03 1.260e-03 -----------------------------Solution composition------------------------------ @@ -691,51 +691,51 @@ H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance - pe = 14.915 Adjusted to redox equilibrium + pe = 14.789 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 311 - Density (g/cm3) = 1.01711 - Volume (L) = 1.10449 + Density (g/cm3) = 1.01848 + Volume (L) = 1.10305 Activity of water = 0.977 - Ionic strength = 8.065e-04 + Ionic strength = 8.056e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.328e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 60.33 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 60.35 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110013e+02 - Total O = 5.815578e+01 + Total O = 5.815699e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.065e-04 7.822e-04 -3.093 -3.107 -0.013 0.00 - OH- 1.378e-11 1.334e-11 -10.861 -10.875 -0.014 -3.89 + H+ 8.056e-04 7.812e-04 -3.094 -3.107 -0.013 0.00 + OH- 1.379e-11 1.335e-11 -10.860 -10.874 -0.014 -3.89 H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.681 -119.681 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.680 -118.680 0.000 32.22 C(4) 1.328e+00 - CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 30.40 - HCO3- 8.065e-04 7.814e-04 -3.093 -3.107 -0.014 24.65 - CO3-2 5.699e-11 5.021e-11 -10.244 -10.299 -0.055 -3.90 -H(0) 1.195e-39 - H2 5.975e-40 5.976e-40 -39.224 -39.224 0.000 28.58 -O(0) 1.968e-14 - O2 9.841e-15 9.843e-15 -14.007 -14.007 0.000 30.31 + CO2 1.328e+00 1.328e+00 0.123 0.123 0.000 29.34 + HCO3- 8.056e-04 7.805e-04 -3.094 -3.108 -0.014 24.77 + CO3-2 5.714e-11 5.035e-11 -10.243 -10.298 -0.055 -4.91 +H(0) 2.128e-39 + H2 1.064e-39 1.064e-39 -38.973 -38.973 0.000 28.58 +O(0) 6.210e-15 + O2 3.105e-15 3.105e-15 -14.508 -14.508 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 60 atm) - CH4(g) -116.80 -119.68 -2.88 CH4 + CH4(g) -115.80 -118.68 -2.88 CH4 CO2(g) 1.62 0.12 -1.49 CO2 Pressure 60.3 atm, phi 0.684. - H2(g) -36.09 -39.22 -3.13 H2 + H2(g) -35.84 -38.97 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. - O2(g) -11.08 -14.01 -2.92 O2 + O2(g) -11.58 -14.51 -2.92 O2 Reaction step 8. @@ -760,1336 +760,76 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 63.59 atmospheres (Peng-Robinson calculation) +Total pressure: 63.63 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.77e-01 liters/mole - P * Vm / RT: 0.46002 (Compressibility Factor Z) + P * Vm / RT: 0.46038 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.80 6.351e+01 0.666 4.672e+00 5.643e+00 9.703e-01 -H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03 +CO2(g) 1.80 6.355e+01 0.666 4.672e+00 5.642e+00 9.701e-01 +H2O(g) -1.10 8.035e-02 0.400 5.562e-03 7.133e-03 1.571e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.357e+00 1.357e+00 + C 1.358e+00 1.358e+00 ----------------------------Description of solution---------------------------- - pH = 3.101 Charge balance - pe = 14.923 Adjusted to redox equilibrium + pH = 3.102 Charge balance + pe = 14.584 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 315 - Density (g/cm3) = 1.01762 - Volume (L) = 1.10663 + Density (g/cm3) = 1.01902 + Volume (L) = 1.10518 Activity of water = 0.977 - Ionic strength = 8.167e-04 + Ionic strength = 8.158e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.357e+00 + Total CO2 (mol/kg) = 1.358e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 63.59 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 63.63 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 40 Total H = 1.109982e+02 - Total O = 5.821352e+01 + Total O = 5.821529e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.167e-04 7.919e-04 -3.088 -3.101 -0.013 0.00 - OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.88 + H+ 8.158e-04 7.910e-04 -3.088 -3.102 -0.013 0.00 + OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.88 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.694 -119.694 0.000 32.22 -C(4) 1.357e+00 - CO2 1.357e+00 1.357e+00 0.132 0.133 0.000 30.40 - HCO3- 8.167e-04 7.911e-04 -3.088 -3.102 -0.014 24.65 - CO3-2 5.724e-11 5.040e-11 -10.242 -10.298 -0.055 -3.87 -H(0) 1.176e-39 - H2 5.879e-40 5.881e-40 -39.231 -39.231 0.000 28.58 -O(0) 2.017e-14 - O2 1.008e-14 1.009e-14 -13.996 -13.996 0.000 30.31 + CH4 0.000e+00 0.000e+00 -116.989 -116.989 0.000 32.22 +C(4) 1.358e+00 + CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 29.36 + HCO3- 8.158e-04 7.902e-04 -3.088 -3.102 -0.014 24.77 + CO3-2 5.741e-11 5.054e-11 -10.241 -10.296 -0.055 -4.88 +H(0) 5.584e-39 + H2 2.792e-39 2.793e-39 -38.554 -38.554 0.000 28.58 +O(0) 8.943e-16 + O2 4.471e-16 4.472e-16 -15.350 -15.349 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 64 atm) - CH4(g) -116.82 -119.69 -2.88 CH4 + CH4(g) -114.11 -116.99 -2.88 CH4 CO2(g) 1.63 0.13 -1.49 CO2 Pressure 63.5 atm, phi 0.666. - H2(g) -36.10 -39.23 -3.13 H2 + H2(g) -35.42 -38.55 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. - O2(g) -11.07 -14.00 -2.93 O2 + O2(g) -12.42 -15.35 -2.93 O2 Reaction step 9. -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.01 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 1.51e-01 liters/mole - P * Vm / RT: 0.40010 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.492e+01 0.658 5.643e+00 6.632e+00 9.893e-01 -H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+00 1.368e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.907 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01781 - Volume (L) = 1.10736 - Activity of water = 0.977 - Ionic strength = 8.205e-04 - Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.368e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.01 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.109943e+02 - Total O = 5.823291e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.546 -119.546 0.000 32.22 -C(4) 1.368e+00 - CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 1.277e-39 - H2 6.383e-40 6.384e-40 -39.195 -39.195 0.000 28.58 -O(0) 1.705e-14 - O2 8.527e-15 8.529e-15 -14.069 -14.069 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -116.67 -119.55 -2.88 CH4 - CO2(g) 1.63 0.14 -1.49 CO2 Pressure 64.9 atm, phi 0.658. - H2(g) -36.06 -39.19 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. - O2(g) -11.14 -14.07 -2.93 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 1.31e-01 liters/mole - P * Vm / RT: 0.34840 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.505e+01 0.657 6.632e+00 7.631e+00 9.992e-01 -H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+00 1.369e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.890 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10737 - Activity of water = 0.977 - Ionic strength = 8.208e-04 - Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.369e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.15 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.109898e+02 - Total O = 5.823224e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.208e-04 7.958e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.407 -119.407 0.000 32.22 -C(4) 1.369e+00 - CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.208e-04 7.950e-04 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 1.382e-39 - H2 6.912e-40 6.913e-40 -39.160 -39.160 0.000 28.58 -O(0) 1.454e-14 - O2 7.270e-15 7.271e-15 -14.138 -14.138 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -116.53 -119.41 -2.88 CH4 - CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.03 -39.16 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. - O2(g) -11.21 -14.14 -2.93 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 1.16e-01 liters/mole - P * Vm / RT: 0.30790 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.503e+01 0.657 7.631e+00 8.632e+00 1.001e+00 -H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+00 1.368e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.948 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10728 - Activity of water = 0.977 - Ionic strength = 8.206e-04 - Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.368e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.13 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.109845e+02 - Total O = 5.822836e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.206e-04 7.957e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.872 -119.872 0.000 32.22 -C(4) 1.368e+00 - CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.206e-04 7.949e-04 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 1.058e-39 - H2 5.291e-40 5.292e-40 -39.276 -39.276 0.000 28.58 -O(0) 2.482e-14 - O2 1.241e-14 1.241e-14 -13.906 -13.906 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -116.99 -119.87 -2.88 CH4 - CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.14 -39.28 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. - O2(g) -10.98 -13.91 -2.93 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.12 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 1.04e-01 liters/mole - P * Vm / RT: 0.27579 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.500e+01 0.657 8.632e+00 9.633e+00 1.001e+00 -H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.367e+00 1.367e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.953 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01780 - Volume (L) = 1.10711 - Activity of water = 0.977 - Ionic strength = 8.202e-04 - Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.367e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.12 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 - Total H = 1.109784e+02 - Total O = 5.822254e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.202e-04 7.953e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.87 - H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.913 -119.913 0.000 32.22 -C(4) 1.367e+00 - CO2 1.366e+00 1.367e+00 0.136 0.136 0.000 30.41 - HCO3- 8.202e-04 7.945e-04 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 1.033e-39 - H2 5.167e-40 5.168e-40 -39.287 -39.287 0.000 28.58 -O(0) 2.602e-14 - O2 1.301e-14 1.301e-14 -13.886 -13.886 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.03 -119.91 -2.88 CH4 - CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.15 -39.29 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. - O2(g) -10.96 -13.89 -2.93 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 9.38e-02 liters/mole - P * Vm / RT: 0.24970 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.497e+01 0.656 9.633e+00 1.064e+01 1.002e+00 -H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.365e+00 1.365e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 14.921 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01777 - Volume (L) = 1.10689 - Activity of water = 0.977 - Ionic strength = 8.197e-04 - Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.365e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.10 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 - Total H = 1.109715e+02 - Total O = 5.821501e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.196e-04 7.947e-04 -3.086 -3.100 -0.013 0.00 - OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.667 -119.667 0.000 32.22 -C(4) 1.365e+00 - CO2 1.364e+00 1.365e+00 0.135 0.135 0.000 30.41 - HCO3- 8.197e-04 7.939e-04 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 1.192e-39 - H2 5.958e-40 5.959e-40 -39.225 -39.225 0.000 28.58 -O(0) 1.957e-14 - O2 9.787e-15 9.789e-15 -14.009 -14.009 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -116.79 -119.67 -2.88 CH4 - CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.656. - H2(g) -36.09 -39.22 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. - O2(g) -11.08 -14.01 -2.93 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.08 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 8.57e-02 liters/mole - P * Vm / RT: 0.22810 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.495e+01 0.655 1.064e+01 1.164e+01 1.002e+00 -H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.363e+00 1.362e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 14.981 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01775 - Volume (L) = 1.10664 - Activity of water = 0.977 - Ionic strength = 8.190e-04 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.363e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.08 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 - Total H = 1.109636e+02 - Total O = 5.820638e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.190e-04 7.941e-04 -3.087 -3.100 -0.013 0.00 - OH- 1.362e-11 1.319e-11 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.148 -120.148 0.000 32.22 -C(4) 1.363e+00 - CO2 1.362e+00 1.362e+00 0.134 0.134 0.000 30.41 - HCO3- 8.190e-04 7.933e-04 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 9.038e-40 - H2 4.519e-40 4.520e-40 -39.345 -39.345 0.000 28.58 -O(0) 3.403e-14 - O2 1.701e-14 1.702e-14 -13.769 -13.769 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.27 -120.15 -2.88 CH4 - CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.21 -39.34 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. - O2(g) -10.84 -13.77 -2.93 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.06 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 7.89e-02 liters/mole - P * Vm / RT: 0.20991 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.491e+01 0.655 1.164e+01 1.264e+01 1.002e+00 -H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.361e+00 1.360e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 14.978 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01772 - Volume (L) = 1.10639 - Activity of water = 0.977 - Ionic strength = 8.183e-04 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.361e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.06 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.109547e+02 - Total O = 5.819739e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.183e-04 7.934e-04 -3.087 -3.100 -0.013 0.00 - OH- 1.363e-11 1.320e-11 -10.865 -10.880 -0.014 -3.87 - H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.125 -120.125 0.000 32.22 -C(4) 1.361e+00 - CO2 1.360e+00 1.360e+00 0.134 0.134 0.000 30.41 - HCO3- 8.183e-04 7.926e-04 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 -H(0) 9.160e-40 - H2 4.580e-40 4.581e-40 -39.339 -39.339 0.000 28.58 -O(0) 3.313e-14 - O2 1.656e-14 1.657e-14 -13.781 -13.781 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.25 -120.12 -2.88 CH4 - CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.21 -39.34 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. - O2(g) -10.85 -13.78 -2.93 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.04 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 7.31e-02 liters/mole - P * Vm / RT: 0.19439 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.488e+01 0.654 1.264e+01 1.364e+01 1.002e+00 -H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.359e+00 1.358e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 14.944 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01770 - Volume (L) = 1.10616 - Activity of water = 0.977 - Ionic strength = 8.178e-04 - Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.359e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.04 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 - Total H = 1.109448e+02 - Total O = 5.818879e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.178e-04 7.929e-04 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 32.22 -C(4) 1.359e+00 - CO2 1.358e+00 1.358e+00 0.133 0.133 0.000 30.41 - HCO3- 8.178e-04 7.922e-04 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86 -H(0) 1.068e-39 - H2 5.339e-40 5.340e-40 -39.273 -39.272 0.000 28.58 -O(0) 2.438e-14 - O2 1.219e-14 1.219e-14 -13.914 -13.914 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -116.98 -119.86 -2.88 CH4 - CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654. - H2(g) -36.14 -39.27 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. - O2(g) -10.99 -13.91 -2.93 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.02 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 6.81e-02 liters/mole - P * Vm / RT: 0.18101 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.485e+01 0.654 1.364e+01 1.464e+01 1.001e+00 -H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.358e+00 1.357e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 14.980 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01768 - Volume (L) = 1.10598 - Activity of water = 0.977 - Ionic strength = 8.176e-04 - Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.358e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.02 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 - Total H = 1.109337e+02 - Total O = 5.818137e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.176e-04 7.927e-04 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.148 -120.148 0.000 32.22 -C(4) 1.358e+00 - CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 30.41 - HCO3- 8.176e-04 7.919e-04 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86 -H(0) 9.045e-40 - H2 4.523e-40 4.524e-40 -39.345 -39.345 0.000 28.58 -O(0) 3.398e-14 - O2 1.699e-14 1.699e-14 -13.770 -13.770 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.27 -120.15 -2.88 CH4 - CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.8 atm, phi 0.654. - H2(g) -36.21 -39.34 -3.13 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. - O2(g) -10.84 -13.77 -2.93 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 70.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 6.38e-02 liters/mole - P * Vm / RT: 0.18425 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.85 7.047e+01 0.611 1.464e+01 1.563e+01 9.891e-01 -H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+00 1.368e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.098 Charge balance - pe = 15.010 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 318 - Density (g/cm3) = 1.01805 - Volume (L) = 1.10647 - Activity of water = 0.977 - Ionic strength = 8.231e-04 - Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.369e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 70.67 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 58 - Total H = 1.109221e+02 - Total O = 5.819732e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.231e-04 7.980e-04 -3.085 -3.098 -0.013 0.00 - OH- 1.362e-11 1.318e-11 -10.866 -10.880 -0.014 -3.85 - H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.362 -120.362 0.000 32.22 -C(4) 1.369e+00 - CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 30.42 - HCO3- 8.231e-04 7.972e-04 -3.085 -3.098 -0.014 24.66 - CO3-2 5.773e-11 5.081e-11 -10.239 -10.294 -0.056 -3.81 -H(0) 7.942e-40 - H2 3.971e-40 3.972e-40 -39.401 -39.401 0.000 28.57 -O(0) 4.354e-14 - O2 2.177e-14 2.177e-14 -13.662 -13.662 0.000 30.30 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 71 atm) - - CH4(g) -117.48 -120.36 -2.88 CH4 - CO2(g) 1.63 0.14 -1.50 CO2 Pressure 70.5 atm, phi 0.611. - H2(g) -36.26 -39.40 -3.14 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. - O2(g) -10.73 -13.66 -2.93 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 80.58 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 6.00e-02 liters/mole - P * Vm / RT: 0.19762 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.90 8.033e+01 0.550 1.563e+01 1.661e+01 9.827e-01 -H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.387e+00 1.385e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 14.997 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 321 - Density (g/cm3) = 1.01867 - Volume (L) = 1.10727 - Activity of water = 0.976 - Ionic strength = 8.324e-04 - Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.387e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 80.58 - Electrical balance (eq) = -1.215e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 - Total H = 1.109098e+02 - Total O = 5.822575e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.324e-04 8.069e-04 -3.080 -3.093 -0.014 0.00 - OH- 1.359e-11 1.315e-11 -10.867 -10.881 -0.014 -3.82 - H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.223 -120.223 0.000 32.22 -C(4) 1.387e+00 - CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 30.44 - HCO3- 8.324e-04 8.061e-04 -3.080 -3.094 -0.014 24.67 - CO3-2 5.843e-11 5.138e-11 -10.233 -10.289 -0.056 -3.73 -H(0) 8.511e-40 - H2 4.255e-40 4.256e-40 -39.371 -39.371 0.000 28.57 -O(0) 3.711e-14 - O2 1.856e-14 1.856e-14 -13.732 -13.731 0.000 30.28 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 81 atm) - - CH4(g) -117.33 -120.22 -2.89 CH4 - CO2(g) 1.65 0.14 -1.50 CO2 Pressure 80.3 atm, phi 0.550. - H2(g) -36.23 -39.37 -3.14 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. - O2(g) -10.80 -13.73 -2.94 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 94.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 5.67e-02 liters/mole - P * Vm / RT: 0.21993 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.466e+01 0.483 1.661e+01 1.759e+01 9.774e-01 -H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.409e+00 1.408e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.087 Charge balance - pe = 15.018 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 326 - Density (g/cm3) = 1.01954 - Volume (L) = 1.10827 - Activity of water = 0.976 - Ionic strength = 8.451e-04 - Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.409e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 94.97 - Electrical balance (eq) = -1.214e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 63 - Total H = 1.108970e+02 - Total O = 5.826447e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.451e-04 8.190e-04 -3.073 -3.087 -0.014 0.00 - OH- 1.355e-11 1.311e-11 -10.868 -10.882 -0.014 -3.77 - H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.341 -120.341 0.000 32.22 -C(4) 1.409e+00 - CO2 1.409e+00 1.409e+00 0.149 0.149 0.000 30.47 - HCO3- 8.451e-04 8.182e-04 -3.073 -3.087 -0.014 24.68 - CO3-2 5.944e-11 5.223e-11 -10.226 -10.282 -0.056 -3.62 -H(0) 7.829e-40 - H2 3.914e-40 3.915e-40 -39.407 -39.407 0.000 28.56 -O(0) 4.252e-14 - O2 2.126e-14 2.127e-14 -13.672 -13.672 0.000 30.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 95 atm) - - CH4(g) -117.44 -120.34 -2.90 CH4 - CO2(g) 1.66 0.15 -1.51 CO2 Pressure 94.7 atm, phi 0.483. - H2(g) -36.26 -39.41 -3.15 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. - O2(g) -10.73 -13.67 -2.94 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 114.89 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 5.37e-02 liters/mole - P * Vm / RT: 0.25209 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.145e+02 0.417 1.759e+01 1.856e+01 9.719e-01 -H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.438e+00 1.436e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.078 Charge balance - pe = 15.039 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 333 - Density (g/cm3) = 1.02070 - Volume (L) = 1.10947 - Activity of water = 0.976 - Ionic strength = 8.619e-04 - Mass of water (kg) = 9.988e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.438e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 114.89 - Electrical balance (eq) = -1.214e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 - Total H = 1.108837e+02 - Total O = 5.831412e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.619e-04 8.351e-04 -3.065 -3.078 -0.014 0.00 - OH- 1.352e-11 1.308e-11 -10.869 -10.883 -0.014 -3.70 - H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.443 -120.443 0.000 32.22 -C(4) 1.438e+00 - CO2 1.437e+00 1.437e+00 0.157 0.158 0.000 30.52 - HCO3- 8.619e-04 8.342e-04 -3.065 -3.079 -0.014 24.70 - CO3-2 6.085e-11 5.341e-11 -10.216 -10.272 -0.057 -3.46 -H(0) 7.231e-40 - H2 3.615e-40 3.616e-40 -39.442 -39.442 0.000 28.55 -O(0) 4.776e-14 - O2 2.388e-14 2.388e-14 -13.622 -13.622 0.000 30.24 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 115 atm) - - CH4(g) -117.53 -120.44 -2.91 CH4 - CO2(g) 1.68 0.16 -1.52 CO2 Pressure 114.5 atm, phi 0.417. - H2(g) -36.28 -39.44 -3.16 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. - O2(g) -10.67 -13.62 -2.95 O2 - - -Reaction step 22. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+00 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 141.57 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+00 liters - Molar volume: 5.10e-02 liters/mole - P * Vm / RT: 0.29521 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.15 1.411e+02 0.359 1.856e+01 1.953e+01 9.660e-01 -H2O(g) -0.29 5.140e-01 0.066 6.438e-02 7.117e-02 6.790e-03 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.472e+00 1.470e+00 - -----------------------------Description of solution---------------------------- - - pH = 3.068 Charge balance - pe = 15.063 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 341 - Density (g/cm3) = 1.02219 - Volume (L) = 1.11082 - Activity of water = 0.975 - Ionic strength = 8.835e-04 - Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.472e+00 - Temperature (deg C) = 25.00 - Pressure (atm) = 141.57 - Electrical balance (eq) = -1.214e-09 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 - Total H = 1.108701e+02 - Total O = 5.837529e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.835e-04 8.558e-04 -3.054 -3.068 -0.014 0.00 - OH- 1.350e-11 1.305e-11 -10.870 -10.884 -0.015 -3.60 - H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.559 -120.559 0.000 32.22 -C(4) 1.472e+00 - CO2 1.471e+00 1.471e+00 0.168 0.168 0.000 30.58 - HCO3- 8.835e-04 8.549e-04 -3.054 -3.068 -0.014 24.73 - CO3-2 6.276e-11 5.502e-11 -10.202 -10.260 -0.057 -3.25 -H(0) 6.582e-40 - H2 3.291e-40 3.292e-40 -39.483 -39.483 0.000 28.54 -O(0) 5.444e-14 - O2 2.722e-14 2.723e-14 -13.565 -13.565 0.000 30.20 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 142 atm) - - CH4(g) -117.64 -120.56 -2.92 CH4 - CO2(g) 1.70 0.17 -1.54 CO2 Pressure 141.1 atm, phi 0.359. - H2(g) -36.31 -39.48 -3.17 H2 - H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. - O2(g) -10.60 -13.57 -2.97 O2 - - -Reaction step 23. - WARNING: Numerical method failed, switching to numerical derivatives. WARNING: Maximum iterations exceeded, 100 @@ -2117,72 +857,1332 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 176.48 atmospheres (Peng-Robinson calculation) +Total pressure: 65.06 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.86e-02 liters/mole - P * Vm / RT: 0.35071 (Compressibility Factor Z) + Molar volume: 1.51e-01 liters/mole + P * Vm / RT: 0.40047 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.25 1.758e+02 0.309 1.953e+01 2.049e+01 9.600e-01 -H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03 +CO2(g) 1.81 6.497e+01 0.658 5.642e+00 6.631e+00 9.892e-01 +H2O(g) -1.05 8.865e-02 0.363 7.133e-03 9.048e-03 1.915e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.512e+00 1.510e+00 + C 1.369e+00 1.369e+00 ----------------------------Description of solution---------------------------- - pH = 3.055 Charge balance - pe = 16.084 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 351 - Density (g/cm3) = 1.02408 - Volume (L) = 1.11229 - Activity of water = 0.974 - Ionic strength = 9.109e-04 - Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.512e+00 + pH = 3.100 Charge balance + pe = 16.183 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01922 + Volume (L) = 1.10592 + Activity of water = 0.977 + Ionic strength = 8.196e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.369e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 176.48 - Electrical balance (eq) = -1.214e-09 + Pressure (atm) = 65.06 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.108565e+02 - Total O = 5.844853e+01 + Iterations = 61 + Total H = 1.109943e+02 + Total O = 5.823499e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.109e-04 8.820e-04 -3.041 -3.055 -0.014 0.00 - OH- 1.349e-11 1.304e-11 -10.870 -10.885 -0.015 -3.48 - H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.93 + H+ 8.196e-04 7.946e-04 -3.086 -3.100 -0.013 0.00 + OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.631 -128.631 0.000 32.22 -C(4) 1.512e+00 - CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 30.65 - HCO3- 9.109e-04 8.811e-04 -3.041 -3.055 -0.014 24.76 - CO3-2 6.532e-11 5.716e-11 -10.185 -10.243 -0.058 -2.98 + CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22 +C(4) 1.369e+00 + CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 29.36 + HCO3- 8.196e-04 7.938e-04 -3.086 -3.100 -0.014 24.77 + CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.516 -41.516 0.000 28.53 -O(0) 5.883e-10 - O2 2.942e-10 2.942e-10 -9.531 -9.531 0.000 30.15 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.658. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.31e-01 liters/mole + P * Vm / RT: 0.34873 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.510e+01 0.657 6.631e+00 7.630e+00 9.992e-01 +H2O(g) -1.01 9.666e-02 0.333 9.048e-03 1.133e-02 2.281e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.370e+00 1.370e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 16.183 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01924 + Volume (L) = 1.10593 + Activity of water = 0.977 + Ionic strength = 8.199e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.370e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.20 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109898e+02 + Total O = 5.823440e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.199e-04 7.949e-04 -3.086 -3.100 -0.013 0.00 + OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.758 -129.758 0.000 32.22 +C(4) 1.370e+00 + CO2 1.369e+00 1.369e+00 0.136 0.137 0.000 29.36 + HCO3- 8.199e-04 7.941e-04 -3.086 -3.100 -0.014 24.77 + CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.16e-01 liters/mole + P * Vm / RT: 0.30820 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.508e+01 0.657 7.630e+00 8.631e+00 1.001e+00 +H2O(g) -0.98 1.053e-01 0.305 1.133e-02 1.397e-02 2.638e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.370e+00 1.369e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 16.183 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01923 + Volume (L) = 1.10584 + Activity of water = 0.977 + Ionic strength = 8.197e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.370e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.19 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109845e+02 + Total O = 5.823052e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.197e-04 7.948e-04 -3.086 -3.100 -0.013 0.00 + OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.759 -129.758 0.000 32.22 +C(4) 1.370e+00 + CO2 1.369e+00 1.369e+00 0.136 0.136 0.000 29.36 + HCO3- 8.197e-04 7.940e-04 -3.086 -3.100 -0.014 24.77 + CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.305. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.17 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.04e-01 liters/mole + P * Vm / RT: 0.27605 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.506e+01 0.657 8.631e+00 9.632e+00 1.001e+00 +H2O(g) -0.94 1.148e-01 0.280 1.397e-02 1.700e-02 3.028e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.368e+00 1.368e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 16.183 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01921 + Volume (L) = 1.10568 + Activity of water = 0.977 + Ionic strength = 8.193e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.368e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.17 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109784e+02 + Total O = 5.822472e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.193e-04 7.944e-04 -3.087 -3.100 -0.013 0.00 + OH- 1.361e-11 1.318e-11 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.759 -129.759 0.000 32.22 +C(4) 1.368e+00 + CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 29.36 + HCO3- 8.193e-04 7.936e-04 -3.087 -3.100 -0.014 24.77 + CO3-2 5.753e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.1 atm, phi 0.657. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.39e-02 liters/mole + P * Vm / RT: 0.24994 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.503e+01 0.656 9.632e+00 1.063e+01 1.002e+00 +H2O(g) -0.90 1.251e-01 0.257 1.700e-02 2.045e-02 3.460e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.366e+00 1.366e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 16.182 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01918 + Volume (L) = 1.10546 + Activity of water = 0.977 + Ionic strength = 8.187e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.366e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.15 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109715e+02 + Total O = 5.821720e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.187e-04 7.938e-04 -3.087 -3.100 -0.013 0.00 + OH- 1.362e-11 1.319e-11 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22 +C(4) 1.366e+00 + CO2 1.365e+00 1.366e+00 0.135 0.135 0.000 29.36 + HCO3- 8.187e-04 7.930e-04 -3.087 -3.101 -0.014 24.77 + CO3-2 5.752e-11 5.064e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.49 CO2 Pressure 65.0 atm, phi 0.656. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.14 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.58e-02 liters/mole + P * Vm / RT: 0.22830 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.500e+01 0.655 1.063e+01 1.164e+01 1.002e+00 +H2O(g) -0.87 1.362e-01 0.236 2.045e-02 2.439e-02 3.930e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.364e+00 1.363e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 16.182 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01915 + Volume (L) = 1.10521 + Activity of water = 0.977 + Ionic strength = 8.181e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.364e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.14 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109637e+02 + Total O = 5.820857e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.180e-04 7.932e-04 -3.087 -3.101 -0.013 0.00 + OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.760 -129.760 0.000 32.22 +C(4) 1.364e+00 + CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 29.36 + HCO3- 8.181e-04 7.924e-04 -3.087 -3.101 -0.014 24.77 + CO3-2 5.752e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.176e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.89e-02 liters/mole + P * Vm / RT: 0.21010 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.497e+01 0.655 1.164e+01 1.264e+01 1.002e+00 +H2O(g) -0.83 1.482e-01 0.217 2.439e-02 2.882e-02 4.439e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.362e+00 1.361e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 16.182 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01912 + Volume (L) = 1.10496 + Activity of water = 0.977 + Ionic strength = 8.174e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.362e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.12 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109548e+02 + Total O = 5.819957e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00 + OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22 +C(4) 1.362e+00 + CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 29.36 + HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.77 + CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.177e-09 + O2 1.088e-09 1.088e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.13 -1.49 CO2 Pressure 65.0 atm, phi 0.655. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.31e-02 liters/mole + P * Vm / RT: 0.19457 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.493e+01 0.654 1.264e+01 1.364e+01 1.002e+00 +H2O(g) -0.79 1.609e-01 0.200 2.882e-02 3.381e-02 4.983e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.360e+00 1.359e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 16.181 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 315 + Density (g/cm3) = 1.01910 + Volume (L) = 1.10473 + Activity of water = 0.977 + Ionic strength = 8.169e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.360e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.10 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109448e+02 + Total O = 5.819096e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.169e-04 7.921e-04 -3.088 -3.101 -0.013 0.00 + OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22 +C(4) 1.360e+00 + CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 29.36 + HCO3- 8.169e-04 7.913e-04 -3.088 -3.102 -0.014 24.77 + CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.177e-09 + O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.07 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.81e-02 liters/mole + P * Vm / RT: 0.18117 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.490e+01 0.654 1.364e+01 1.464e+01 1.001e+00 +H2O(g) -0.76 1.745e-01 0.184 3.381e-02 3.937e-02 5.560e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.359e+00 1.358e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 16.181 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 315 + Density (g/cm3) = 1.01909 + Volume (L) = 1.10456 + Activity of water = 0.977 + Ionic strength = 8.166e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.359e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.07 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.109337e+02 + Total O = 5.818351e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00 + OH- 1.366e-11 1.322e-11 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22 +C(4) 1.359e+00 + CO2 1.358e+00 1.359e+00 0.133 0.133 0.000 29.36 + HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.77 + CO3-2 5.751e-11 5.063e-11 -10.240 -10.296 -0.055 -4.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.748 -41.748 0.000 28.58 +O(0) 2.177e-09 + O2 1.088e-09 1.089e-09 -8.963 -8.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.13 -1.49 CO2 Pressure 64.9 atm, phi 0.654. + H2(g) -38.61 -41.75 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. + O2(g) -6.04 -8.96 -2.93 O2 + + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.61 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.38e-02 liters/mole + P * Vm / RT: 0.18412 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.85 7.041e+01 0.612 1.464e+01 1.563e+01 9.891e-01 +H2O(g) -0.69 2.034e-01 0.159 3.937e-02 4.516e-02 5.797e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.370e+00 1.369e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.099 Charge balance + pe = 16.184 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01945 + Volume (L) = 1.10506 + Activity of water = 0.977 + Ionic strength = 8.221e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.370e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 70.61 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.109221e+02 + Total O = 5.819959e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.221e-04 7.970e-04 -3.085 -3.099 -0.013 0.00 + OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.85 + H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22 +C(4) 1.370e+00 + CO2 1.370e+00 1.370e+00 0.137 0.137 0.000 29.39 + HCO3- 8.221e-04 7.962e-04 -3.085 -3.099 -0.014 24.78 + CO3-2 5.791e-11 5.096e-11 -10.237 -10.293 -0.055 -4.81 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.751 -41.750 0.000 28.57 +O(0) 2.177e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.30 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 71 atm) + + CH4(g) -126.88 -129.76 -2.88 CH4 + CO2(g) 1.63 0.14 -1.50 CO2 Pressure 70.4 atm, phi 0.612. + H2(g) -38.61 -41.75 -3.14 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. + O2(g) -6.03 -8.96 -2.93 O2 + + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 80.46 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.00e-02 liters/mole + P * Vm / RT: 0.19734 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.90 8.021e+01 0.551 1.563e+01 1.661e+01 9.823e-01 +H2O(g) -0.61 2.476e-01 0.131 4.516e-02 5.128e-02 6.113e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.388e+00 1.387e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.094 Charge balance + pe = 16.189 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 321 + Density (g/cm3) = 1.02007 + Volume (L) = 1.10590 + Activity of water = 0.976 + Ionic strength = 8.312e-04 + Mass of water (kg) = 9.991e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.388e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 80.46 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.109099e+02 + Total O = 5.822882e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.312e-04 8.058e-04 -3.080 -3.094 -0.013 0.00 + OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.82 + H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22 +C(4) 1.388e+00 + CO2 1.387e+00 1.388e+00 0.142 0.142 0.000 29.43 + HCO3- 8.312e-04 8.050e-04 -3.080 -3.094 -0.014 24.79 + CO3-2 5.862e-11 5.156e-11 -10.232 -10.288 -0.056 -4.71 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.755 -41.755 0.000 28.57 +O(0) 2.177e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.28 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 80 atm) + + CH4(g) -126.87 -129.76 -2.89 CH4 + CO2(g) 1.65 0.14 -1.50 CO2 Pressure 80.2 atm, phi 0.551. + H2(g) -38.61 -41.76 -3.14 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. + O2(g) -6.03 -8.96 -2.94 O2 + + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 94.76 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.67e-02 liters/mole + P * Vm / RT: 0.21947 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.445e+01 0.484 1.661e+01 1.759e+01 9.768e-01 +H2O(g) -0.51 3.098e-01 0.106 5.128e-02 5.770e-02 6.419e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.412e+00 1.410e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.087 Charge balance + pe = 16.195 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 326 + Density (g/cm3) = 1.02093 + Volume (L) = 1.10696 + Activity of water = 0.976 + Ionic strength = 8.438e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.412e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 94.76 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.108970e+02 + Total O = 5.826871e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.438e-04 8.178e-04 -3.074 -3.087 -0.014 0.00 + OH- 1.357e-11 1.313e-11 -10.867 -10.882 -0.014 -3.77 + H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.761 -129.761 0.000 32.22 +C(4) 1.412e+00 + CO2 1.411e+00 1.411e+00 0.149 0.150 0.000 29.49 + HCO3- 8.438e-04 8.170e-04 -3.074 -3.088 -0.014 24.80 + CO3-2 5.966e-11 5.243e-11 -10.224 -10.280 -0.056 -4.56 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.762 -41.762 0.000 28.56 +O(0) 2.178e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.26 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 95 atm) + + CH4(g) -126.86 -129.76 -2.90 CH4 + CO2(g) 1.66 0.15 -1.51 CO2 Pressure 94.5 atm, phi 0.484. + H2(g) -38.61 -41.76 -3.15 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. + O2(g) -6.02 -8.96 -2.94 O2 + + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 114.55 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.37e-02 liters/mole + P * Vm / RT: 0.25138 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.142e+02 0.419 1.759e+01 1.856e+01 9.711e-01 +H2O(g) -0.40 3.957e-01 0.084 5.770e-02 6.435e-02 6.649e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.441e+00 1.439e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.079 Charge balance + pe = 16.203 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 332 + Density (g/cm3) = 1.02206 + Volume (L) = 1.10824 + Activity of water = 0.975 + Ionic strength = 8.604e-04 + Mass of water (kg) = 9.988e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.441e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 114.55 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.108837e+02 + Total O = 5.831992e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.604e-04 8.337e-04 -3.065 -3.079 -0.014 0.00 + OH- 1.354e-11 1.310e-11 -10.868 -10.883 -0.014 -3.70 + H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.762 -129.762 0.000 32.22 +C(4) 1.441e+00 + CO2 1.440e+00 1.440e+00 0.158 0.158 0.000 29.56 + HCO3- 8.604e-04 8.328e-04 -3.065 -3.079 -0.014 24.82 + CO3-2 6.111e-11 5.364e-11 -10.214 -10.270 -0.057 -4.37 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.771 -41.771 0.000 28.55 +O(0) 2.178e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 115 atm) + + CH4(g) -126.85 -129.76 -2.91 CH4 + CO2(g) 1.68 0.16 -1.52 CO2 Pressure 114.2 atm, phi 0.419. + H2(g) -38.61 -41.77 -3.16 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. + O2(g) -6.01 -8.96 -2.95 O2 + + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 141.05 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.10e-02 liters/mole + P * Vm / RT: 0.29419 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.15 1.405e+02 0.360 1.856e+01 1.953e+01 9.650e-01 +H2O(g) -0.29 5.120e-01 0.066 6.435e-02 7.113e-02 6.786e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.476e+00 1.474e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.068 Charge balance + pe = 16.213 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 340 + Density (g/cm3) = 1.02353 + Volume (L) = 1.10972 + Activity of water = 0.975 + Ionic strength = 8.818e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.476e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 141.05 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.108702e+02 + Total O = 5.838306e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.818e-04 8.542e-04 -3.055 -3.068 -0.014 0.00 + OH- 1.352e-11 1.307e-11 -10.869 -10.884 -0.015 -3.61 + H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.96 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.765 -129.764 0.000 32.22 +C(4) 1.476e+00 + CO2 1.475e+00 1.475e+00 0.169 0.169 0.000 29.67 + HCO3- 8.818e-04 8.532e-04 -3.055 -3.069 -0.014 24.85 + CO3-2 6.307e-11 5.529e-11 -10.200 -10.257 -0.057 -4.11 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.784 -41.783 0.000 28.54 +O(0) 2.178e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.20 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 141 atm) + + CH4(g) -126.84 -129.76 -2.92 CH4 + CO2(g) 1.70 0.17 -1.54 CO2 Pressure 140.5 atm, phi 0.360. + H2(g) -38.61 -41.78 -3.17 H2 + H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. + O2(g) -6.00 -8.96 -2.97 O2 + + +Reaction step 23. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 175.72 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.86e-02 liters/mole + P * Vm / RT: 0.34929 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.24 1.751e+02 0.310 1.953e+01 2.048e+01 9.588e-01 +H2O(g) -0.18 6.661e-01 0.052 7.113e-02 7.794e-02 6.809e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.517e+00 1.515e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.055 Charge balance + pe = 16.225 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 351 + Density (g/cm3) = 1.02537 + Volume (L) = 1.11134 + Activity of water = 0.974 + Ionic strength = 9.089e-04 + Mass of water (kg) = 9.986e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.517e+00 + Temperature (deg C) = 25.00 + Pressure (atm) = 175.72 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.108566e+02 + Total O = 5.845859e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.089e-04 8.801e-04 -3.041 -3.055 -0.014 0.00 + OH- 1.351e-11 1.306e-11 -10.869 -10.884 -0.015 -3.49 + H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 17.93 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.769 -129.769 0.000 32.22 +C(4) 1.517e+00 + CO2 1.516e+00 1.517e+00 0.181 0.181 0.000 29.80 + HCO3- 9.089e-04 8.791e-04 -3.041 -3.056 -0.014 24.88 + CO3-2 6.568e-11 5.748e-11 -10.183 -10.240 -0.058 -3.77 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.53 +O(0) 2.178e-09 + O2 1.089e-09 1.089e-09 -8.963 -8.963 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 176 atm) - CH4(g) -125.69 -128.63 -2.94 CH4 - CO2(g) 1.74 0.18 -1.56 CO2 Pressure 175.8 atm, phi 0.309. - H2(g) -38.33 -41.52 -3.19 H2 + CH4(g) -126.83 -129.77 -2.94 CH4 + CO2(g) 1.73 0.18 -1.55 CO2 Pressure 175.1 atm, phi 0.310. + H2(g) -38.61 -41.80 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. - O2(g) -6.55 -9.53 -2.99 O2 + O2(g) -5.98 -8.96 -2.99 O2 Reaction step 24. @@ -2207,72 +2207,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 221.42 atmospheres (Peng-Robinson calculation) +Total pressure: 220.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.65e-02 liters/mole - P * Vm / RT: 0.42038 (Compressibility Factor Z) + P * Vm / RT: 0.41844 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.206e+02 0.269 2.049e+01 2.144e+01 9.538e-01 -H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03 +CO2(g) 2.34 2.195e+02 0.270 2.048e+01 2.144e+01 9.526e-01 +H2O(g) -0.06 8.665e-01 0.041 7.794e-02 8.464e-02 6.697e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.559e+00 1.556e+00 + C 1.565e+00 1.563e+00 ----------------------------Description of solution---------------------------- - pH = 3.039 Charge balance - pe = 16.099 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 365 - Density (g/cm3) = 1.02642 - Volume (L) = 1.11382 + pH = 3.040 Charge balance + pe = 16.240 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 364 + Density (g/cm3) = 1.02764 + Volume (L) = 1.11306 Activity of water = 0.973 - Ionic strength = 9.454e-04 + Ionic strength = 9.430e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.559e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.565e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 221.42 + Pressure (atm) = 220.33 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.108431e+02 - Total O = 5.853427e+01 + Total H = 1.108432e+02 + Total O = 5.854676e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.454e-04 9.150e-04 -3.024 -3.039 -0.014 0.00 - OH- 1.350e-11 1.304e-11 -10.870 -10.885 -0.015 -3.34 - H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 17.89 + H+ 9.430e-04 9.126e-04 -3.026 -3.040 -0.014 0.00 + OH- 1.352e-11 1.306e-11 -10.869 -10.884 -0.015 -3.34 + H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.639 -128.639 0.000 32.22 -C(4) 1.559e+00 - CO2 1.558e+00 1.558e+00 0.193 0.193 0.000 30.75 - HCO3- 9.454e-04 9.139e-04 -3.024 -3.039 -0.015 24.81 - CO3-2 6.870e-11 5.999e-11 -10.163 -10.222 -0.059 -2.65 + CH4 0.000e+00 0.000e+00 -129.777 -129.777 0.000 32.22 +C(4) 1.565e+00 + CO2 1.564e+00 1.564e+00 0.194 0.194 0.000 29.97 + HCO3- 9.430e-04 9.116e-04 -3.026 -3.040 -0.015 24.92 + CO3-2 6.911e-11 6.036e-11 -10.160 -10.219 -0.059 -3.36 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.537 -41.536 0.000 28.51 -O(0) 5.884e-10 - O2 2.942e-10 2.943e-10 -9.531 -9.531 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.820 -41.820 0.000 28.51 +O(0) 2.179e-09 + O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.09 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(298 K, 221 atm) + Phase SI log IAP log K(298 K, 220 atm) - CH4(g) -125.67 -128.64 -2.97 CH4 - CO2(g) 1.77 0.19 -1.58 CO2 Pressure 220.6 atm, phi 0.269. - H2(g) -38.32 -41.54 -3.21 H2 + CH4(g) -126.81 -129.78 -2.97 CH4 + CO2(g) 1.77 0.19 -1.58 CO2 Pressure 219.5 atm, phi 0.270. + H2(g) -38.61 -41.82 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. - O2(g) -6.52 -9.53 -3.01 O2 + O2(g) -5.95 -8.96 -3.01 O2 Reaction step 25. @@ -2297,72 +2297,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 278.60 atmospheres (Peng-Robinson calculation) +Total pressure: 277.08 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.45e-02 liters/mole - P * Vm / RT: 0.50649 (Compressibility Factor Z) + P * Vm / RT: 0.50390 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.775e+02 0.238 2.144e+01 2.239e+01 9.476e-01 -H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03 +CO2(g) 2.44 2.760e+02 0.238 2.144e+01 2.238e+01 9.465e-01 +H2O(g) 0.05 1.123e+00 0.033 8.464e-02 9.107e-02 6.427e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.611e+00 1.609e+00 + C 1.619e+00 1.616e+00 ----------------------------Description of solution---------------------------- - pH = 3.019 Charge balance - pe = 16.117 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 381 - Density (g/cm3) = 1.02928 - Volume (L) = 1.11534 - Activity of water = 0.973 - Ionic strength = 9.887e-04 + pH = 3.021 Charge balance + pe = 16.258 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 380 + Density (g/cm3) = 1.03040 + Volume (L) = 1.11480 + Activity of water = 0.972 + Ionic strength = 9.856e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.611e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.619e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 278.60 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 277.08 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 - Total H = 1.108302e+02 - Total O = 5.863266e+01 + Total H = 1.108303e+02 + Total O = 5.864733e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.887e-04 9.562e-04 -3.005 -3.019 -0.014 0.00 - OH- 1.353e-11 1.306e-11 -10.869 -10.884 -0.015 -3.15 - H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.85 + H+ 9.856e-04 9.534e-04 -3.006 -3.021 -0.014 0.00 + OH- 1.355e-11 1.309e-11 -10.868 -10.883 -0.015 -3.16 + H2O 5.551e+01 9.725e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.651 -128.651 0.000 32.22 -C(4) 1.611e+00 - CO2 1.610e+00 1.611e+00 0.207 0.207 0.000 30.86 - HCO3- 9.887e-04 9.551e-04 -3.005 -3.020 -0.015 24.86 - CO3-2 7.313e-11 6.370e-11 -10.136 -10.196 -0.060 -2.24 + CH4 0.000e+00 0.000e+00 -129.789 -129.789 0.000 32.22 +C(4) 1.619e+00 + CO2 1.618e+00 1.618e+00 0.209 0.209 0.000 30.18 + HCO3- 9.856e-04 9.522e-04 -3.006 -3.021 -0.015 24.98 + CO3-2 7.359e-11 6.411e-11 -10.133 -10.193 -0.060 -2.84 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.563 -41.563 0.000 28.48 -O(0) 5.884e-10 - O2 2.942e-10 2.943e-10 -9.531 -9.531 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.847 -41.846 0.000 28.48 +O(0) 2.179e-09 + O2 1.089e-09 1.090e-09 -8.963 -8.963 0.000 30.02 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(298 K, 279 atm) + Phase SI log IAP log K(298 K, 277 atm) - CH4(g) -125.65 -128.65 -3.00 CH4 - CO2(g) 1.82 0.21 -1.61 CO2 Pressure 277.5 atm, phi 0.238. - H2(g) -38.32 -41.56 -3.24 H2 - H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. - O2(g) -6.49 -9.53 -3.04 O2 + CH4(g) -126.79 -129.79 -3.00 CH4 + CO2(g) 1.82 0.21 -1.61 CO2 Pressure 276.0 atm, phi 0.238. + H2(g) -38.61 -41.85 -3.24 H2 + H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033. + O2(g) -5.92 -8.96 -3.04 O2 Reaction step 26. @@ -2387,72 +2387,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 350.78 atmospheres (Peng-Robinson calculation) +Total pressure: 348.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.27e-02 liters/mole - P * Vm / RT: 0.61193 (Compressibility Factor Z) + P * Vm / RT: 0.60859 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.416e-01 -H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03 +CO2(g) 2.54 3.473e+02 0.215 2.238e+01 2.332e+01 9.410e-01 +H2O(g) 0.16 1.445e+00 0.027 9.107e-02 9.704e-02 5.974e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.670e+00 1.667e+00 + C 1.678e+00 1.675e+00 ----------------------------Description of solution---------------------------- - pH = 2.997 Charge balance - pe = 16.138 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 402 - Density (g/cm3) = 1.03276 - Volume (L) = 1.11674 - Activity of water = 0.972 - Ionic strength = 1.043e-03 + pH = 2.998 Charge balance + pe = 16.279 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 401 + Density (g/cm3) = 1.03372 + Volume (L) = 1.11642 + Activity of water = 0.971 + Ionic strength = 1.039e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.670e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.678e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 350.78 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 348.75 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.108183e+02 - Total O = 5.874341e+01 + Iterations = 18 + Total H = 1.108184e+02 + Total O = 5.875930e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.043e-03 1.008e-03 -2.982 -2.997 -0.015 0.00 - OH- 1.360e-11 1.312e-11 -10.866 -10.882 -0.016 -2.93 - H2O 5.551e+01 9.716e-01 1.744 -0.013 0.000 17.79 + H+ 1.039e-03 1.004e-03 -2.983 -2.998 -0.015 0.00 + OH- 1.362e-11 1.314e-11 -10.866 -10.881 -0.016 -2.93 + H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.80 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 32.22 -C(4) 1.670e+00 - CO2 1.669e+00 1.669e+00 0.222 0.223 0.000 31.00 - HCO3- 1.043e-03 1.007e-03 -2.982 -2.997 -0.015 24.93 - CO3-2 7.896e-11 6.857e-11 -10.103 -10.164 -0.061 -1.73 + CH4 0.000e+00 0.000e+00 -129.806 -129.806 0.000 32.22 +C(4) 1.678e+00 + CO2 1.677e+00 1.677e+00 0.225 0.225 0.000 30.43 + HCO3- 1.039e-03 1.003e-03 -2.983 -2.999 -0.015 25.04 + CO3-2 7.943e-11 6.899e-11 -10.100 -10.161 -0.061 -2.20 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.596 -41.596 0.000 28.46 -O(0) 5.885e-10 - O2 2.943e-10 2.943e-10 -9.531 -9.531 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.880 -41.879 0.000 28.46 +O(0) 2.179e-09 + O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.93 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(298 K, 351 atm) + Phase SI log IAP log K(298 K, 349 atm) - CH4(g) -125.63 -128.67 -3.04 CH4 - CO2(g) 1.88 0.22 -1.65 CO2 Pressure 349.3 atm, phi 0.215. - H2(g) -38.32 -41.60 -3.28 H2 - H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. - O2(g) -6.45 -9.53 -3.08 O2 + CH4(g) -126.76 -129.81 -3.04 CH4 + CO2(g) 1.87 0.22 -1.65 CO2 Pressure 347.3 atm, phi 0.215. + H2(g) -38.60 -41.88 -3.28 H2 + H2O(g) -1.41 -0.01 1.39 H2O Pressure 1.4 atm, phi 0.027. + O2(g) -5.89 -8.96 -3.08 O2 Reaction step 27. @@ -2477,72 +2477,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 441.56 atmospheres (Peng-Robinson calculation) +Total pressure: 438.95 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.10e-02 liters/mole - P * Vm / RT: 0.74053 (Compressibility Factor Z) + P * Vm / RT: 0.73638 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.64 4.397e+02 0.199 2.333e+01 2.427e+01 9.364e-01 -H2O(g) 0.27 1.854e+00 0.023 9.706e-02 1.023e-01 5.280e-03 +CO2(g) 2.64 4.371e+02 0.200 2.332e+01 2.426e+01 9.368e-01 +H2O(g) 0.27 1.844e+00 0.023 9.704e-02 1.024e-01 5.311e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.734e+00 1.731e+00 + C 1.742e+00 1.738e+00 ----------------------------Description of solution---------------------------- - pH = 2.969 Charge balance - pe = 16.163 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 428 - Density (g/cm3) = 1.03693 - Volume (L) = 1.11786 - Activity of water = 0.971 - Ionic strength = 1.111e-03 + pH = 2.971 Charge balance + pe = 16.304 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 426 + Density (g/cm3) = 1.03768 + Volume (L) = 1.11773 + Activity of water = 0.970 + Ionic strength = 1.107e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.734e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.742e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 441.56 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 438.95 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.108078e+02 - Total O = 5.886540e+01 + Total H = 1.108077e+02 + Total O = 5.888039e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.111e-03 1.073e-03 -2.954 -2.969 -0.015 0.00 - OH- 1.371e-11 1.321e-11 -10.863 -10.879 -0.016 -2.66 - H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 17.73 + H+ 1.107e-03 1.069e-03 -2.956 -2.971 -0.015 0.00 + OH- 1.374e-11 1.324e-11 -10.862 -10.878 -0.016 -2.67 + H2O 5.551e+01 9.704e-01 1.744 -0.013 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.692 -128.692 0.000 32.22 -C(4) 1.734e+00 - CO2 1.733e+00 1.733e+00 0.239 0.239 0.000 31.16 - HCO3- 1.111e-03 1.072e-03 -2.954 -2.970 -0.016 25.01 - CO3-2 8.667e-11 7.498e-11 -10.062 -10.125 -0.063 -1.13 + CH4 0.000e+00 0.000e+00 -129.830 -129.830 0.000 32.22 +C(4) 1.742e+00 + CO2 1.740e+00 1.741e+00 0.241 0.241 0.000 30.72 + HCO3- 1.107e-03 1.067e-03 -2.956 -2.972 -0.016 25.12 + CO3-2 8.707e-11 7.535e-11 -10.060 -10.123 -0.063 -1.44 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.42 -O(0) 5.886e-10 - O2 2.943e-10 2.944e-10 -9.531 -9.531 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.921 -41.921 0.000 28.42 +O(0) 2.179e-09 + O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.83 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(298 K, 442 atm) + Phase SI log IAP log K(298 K, 439 atm) - CH4(g) -125.60 -128.69 -3.09 CH4 - CO2(g) 1.94 0.24 -1.70 CO2 Pressure 439.7 atm, phi 0.199. - H2(g) -38.31 -41.64 -3.32 H2 - H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. - O2(g) -6.41 -9.53 -3.13 O2 + CH4(g) -126.74 -129.83 -3.09 CH4 + CO2(g) 1.94 0.24 -1.70 CO2 Pressure 437.1 atm, phi 0.200. + H2(g) -38.60 -41.92 -3.32 H2 + H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.8 atm, phi 0.023. + O2(g) -5.84 -8.96 -3.12 O2 Reaction step 28. @@ -2567,72 +2567,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 555.67 atmospheres (Peng-Robinson calculation) +Total pressure: 552.61 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.95e-02 liters/mole - P * Vm / RT: 0.89740 (Compressibility Factor Z) + P * Vm / RT: 0.89263 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.74 5.533e+02 0.191 2.427e+01 2.520e+01 9.324e-01 -H2O(g) 0.37 2.342e+00 0.019 1.023e-01 1.067e-01 4.352e-03 +CO2(g) 2.74 5.503e+02 0.191 2.426e+01 2.520e+01 9.349e-01 +H2O(g) 0.37 2.331e+00 0.019 1.024e-01 1.068e-01 4.402e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.802e+00 1.798e+00 + C 1.807e+00 1.803e+00 ----------------------------Description of solution---------------------------- - pH = 2.937 Charge balance - pe = 16.193 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 462 - Density (g/cm3) = 1.04192 - Volume (L) = 1.11847 + pH = 2.939 Charge balance + pe = 16.333 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 459 + Density (g/cm3) = 1.04238 + Volume (L) = 1.11843 Activity of water = 0.969 - Ionic strength = 1.198e-03 + Ionic strength = 1.193e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.802e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.807e+00 Temperature (deg C) = 25.00 - Pressure (atm) = 555.67 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 552.61 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 - Total H = 1.107991e+02 - Total O = 5.899627e+01 + Total H = 1.107989e+02 + Total O = 5.900625e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.198e-03 1.156e-03 -2.921 -2.937 -0.016 0.00 - OH- 1.387e-11 1.335e-11 -10.858 -10.875 -0.017 -2.34 + H+ 1.193e-03 1.151e-03 -2.923 -2.939 -0.016 0.00 + OH- 1.390e-11 1.338e-11 -10.857 -10.874 -0.017 -2.35 H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.725 -128.725 0.000 32.22 -C(4) 1.802e+00 - CO2 1.801e+00 1.801e+00 0.255 0.256 0.000 31.35 - HCO3- 1.198e-03 1.155e-03 -2.921 -2.938 -0.016 25.10 - CO3-2 9.696e-11 8.351e-11 -10.013 -10.078 -0.065 -0.41 + CH4 0.000e+00 0.000e+00 -129.863 -129.862 0.000 32.22 +C(4) 1.807e+00 + CO2 1.806e+00 1.806e+00 0.257 0.257 0.000 31.07 + HCO3- 1.193e-03 1.149e-03 -2.923 -2.940 -0.016 25.22 + CO3-2 9.713e-11 8.369e-11 -10.013 -10.077 -0.065 -0.53 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.690 -41.690 0.000 28.38 -O(0) 5.886e-10 - O2 2.943e-10 2.944e-10 -9.531 -9.531 0.000 29.70 + H2 0.000e+00 0.000e+00 -41.973 -41.973 0.000 28.38 +O(0) 2.180e-09 + O2 1.090e-09 1.090e-09 -8.963 -8.963 0.000 29.71 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(298 K, 556 atm) + Phase SI log IAP log K(298 K, 553 atm) - CH4(g) -125.56 -128.72 -3.16 CH4 - CO2(g) 2.02 0.26 -1.77 CO2 Pressure 553.3 atm, phi 0.191. - H2(g) -38.31 -41.69 -3.38 H2 + CH4(g) -126.70 -129.86 -3.16 CH4 + CO2(g) 2.02 0.26 -1.77 CO2 Pressure 550.3 atm, phi 0.191. + H2(g) -38.59 -41.97 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. - O2(g) -6.35 -9.53 -3.18 O2 + O2(g) -5.78 -8.96 -3.18 O2 ------------------ @@ -2764,72 +2764,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 17.01 atmospheres (Peng-Robinson calculation) +Total pressure: 17.05 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.44e+00 liters/mole - P * Vm / RT: 0.92377 (Compressibility Factor Z) + P * Vm / RT: 0.92366 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.23 1.687e+01 0.928 0.000e+00 6.887e-01 6.887e-01 -H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03 +CO2(g) 1.23 1.691e+01 0.928 0.000e+00 6.903e-01 6.903e-01 +H2O(g) -0.85 1.399e-01 0.873 4.591e-03 5.712e-03 1.120e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.114e-01 3.113e-01 + C 3.097e-01 3.097e-01 ----------------------------Description of solution---------------------------- - pH = 3.395 Charge balance - pe = 12.490 Adjusted to redox equilibrium + pH = 3.396 Charge balance + pe = 12.513 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 260 - Density (g/cm3) = 0.99447 - Volume (L) = 1.03458 + Density (g/cm3) = 0.99462 + Volume (L) = 1.03427 Activity of water = 0.995 - Ionic strength = 4.121e-04 + Ionic strength = 4.110e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 3.114e-01 + Total CO2 (mol/kg) = 3.097e-01 Temperature (deg C) = 50.00 - Pressure (atm) = 17.01 + Pressure (atm) = 17.05 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+02 - Total O = 5.612319e+01 + Total O = 5.611990e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.121e-04 4.025e-04 -3.385 -3.395 -0.010 0.00 - OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.83 + H+ 4.110e-04 4.014e-04 -3.386 -3.396 -0.010 0.00 + OH- 1.409e-10 1.375e-10 -9.851 -9.862 -0.011 -3.83 H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.446 -106.446 0.000 32.22 -C(4) 3.114e-01 - CO2 3.110e-01 3.110e-01 -0.507 -0.507 0.000 25.53 - HCO3- 4.121e-04 4.023e-04 -3.385 -3.395 -0.010 25.67 - CO3-2 7.496e-11 6.807e-11 -10.125 -10.167 -0.042 -3.34 -H(0) 1.877e-35 - H2 9.383e-36 9.384e-36 -35.028 -35.028 0.000 28.58 -O(0) 2.522e-15 - O2 1.261e-15 1.261e-15 -14.899 -14.899 0.000 31.89 + CH4 0.000e+00 0.000e+00 -106.641 -106.641 0.000 32.22 +C(4) 3.097e-01 + CO2 3.093e-01 3.094e-01 -0.510 -0.510 0.000 24.93 + HCO3- 4.110e-04 4.012e-04 -3.386 -3.397 -0.010 25.77 + CO3-2 7.507e-11 6.819e-11 -10.125 -10.166 -0.042 -5.97 +H(0) 1.680e-35 + H2 8.399e-36 8.400e-36 -35.076 -35.076 0.000 28.58 +O(0) 3.148e-15 + O2 1.574e-15 1.574e-15 -14.803 -14.803 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 17 atm) - CH4(g) -103.45 -106.45 -3.00 CH4 - CO2(g) 1.19 -0.51 -1.70 CO2 Pressure 16.9 atm, phi 0.928. - H2(g) -31.88 -35.03 -3.14 H2 + CH4(g) -103.64 -106.64 -3.00 CH4 + CO2(g) 1.20 -0.51 -1.71 CO2 Pressure 16.9 atm, phi 0.928. + H2(g) -31.93 -35.08 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. - O2(g) -11.86 -14.90 -3.04 O2 + O2(g) -11.76 -14.80 -3.04 O2 Reaction step 3. @@ -2855,72 +2855,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 32.76 atmospheres (Peng-Robinson calculation) +Total pressure: 32.82 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.87e-01 liters/mole - P * Vm / RT: 0.84874 (Compressibility Factor Z) + Molar volume: 6.86e-01 liters/mole + P * Vm / RT: 0.84857 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.51 3.260e+01 0.864 6.887e-01 1.448e+00 7.598e-01 -H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03 +CO2(g) 1.51 3.266e+01 0.864 6.903e-01 1.451e+00 7.611e-01 +H2O(g) -0.79 1.614e-01 0.761 5.712e-03 7.175e-03 1.463e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.516e-01 5.516e-01 + C 5.486e-01 5.486e-01 ----------------------------Description of solution---------------------------- - pH = 3.269 Charge balance - pe = 12.675 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 348 - Density (g/cm3) = 0.99943 - Volume (L) = 1.05177 + pH = 3.271 Charge balance + pe = 2.107 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 347 + Density (g/cm3) = 0.99969 + Volume (L) = 1.05122 Activity of water = 0.991 - Ionic strength = 5.525e-04 + Ionic strength = 5.507e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 5.516e-01 + Total CO2 (mol/kg) = 5.486e-01 Temperature (deg C) = 50.00 - Pressure (atm) = 32.76 + Pressure (atm) = 32.82 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 36 Total H = 1.109981e+02 - Total O = 5.660216e+01 + Total O = 5.659619e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.525e-04 5.377e-04 -3.258 -3.269 -0.012 0.00 - OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.84 - H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.676 -106.676 0.000 32.22 -C(4) 5.516e-01 - CO2 5.511e-01 5.511e-01 -0.259 -0.259 0.000 25.68 - HCO3- 5.525e-04 5.374e-04 -3.258 -3.270 -0.012 25.70 - CO3-2 7.735e-11 6.923e-11 -10.112 -10.160 -0.048 -3.20 -H(0) 1.407e-35 - H2 7.033e-36 7.034e-36 -35.153 -35.153 0.000 28.57 -O(0) 4.315e-15 - O2 2.157e-15 2.158e-15 -14.666 -14.666 0.000 31.85 + H+ 5.507e-04 5.361e-04 -3.259 -3.271 -0.012 0.00 + OH- 1.068e-10 1.039e-10 -9.971 -9.984 -0.012 -3.84 + H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.21 +C(-4) 7.124e-23 + CH4 7.124e-23 7.125e-23 -22.147 -22.147 0.000 32.22 +C(4) 5.486e-01 + CO2 5.481e-01 5.482e-01 -0.261 -0.261 0.000 25.10 + HCO3- 5.507e-04 5.357e-04 -3.259 -3.271 -0.012 25.80 + CO3-2 7.759e-11 6.946e-11 -10.110 -10.158 -0.048 -5.79 +H(0) 1.910e-14 + H2 9.551e-15 9.552e-15 -14.020 -14.020 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.932 -56.932 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 33 atm) - CH4(g) -103.67 -106.68 -3.00 CH4 - CO2(g) 1.45 -0.26 -1.71 CO2 Pressure 32.6 atm, phi 0.864. - H2(g) -32.00 -35.15 -3.15 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. - O2(g) -11.62 -14.67 -3.05 O2 + CH4(g) -19.14 -22.15 -3.00 CH4 + CO2(g) 1.45 -0.26 -1.71 CO2 Pressure 32.7 atm, phi 0.864. + H2(g) -10.87 -14.02 -3.15 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761. + O2(g) -53.89 -56.93 -3.05 O2 Reaction step 4. @@ -2946,72 +2946,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 46.91 atmospheres (Peng-Robinson calculation) +Total pressure: 46.98 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.39e-01 liters/mole - P * Vm / RT: 0.77598 (Compressibility Factor Z) + Molar volume: 4.38e-01 liters/mole + P * Vm / RT: 0.77580 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.67 4.672e+01 0.809 1.448e+00 2.270e+00 8.220e-01 -H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03 +CO2(g) 1.67 4.679e+01 0.809 1.451e+00 2.274e+00 8.230e-01 +H2O(g) -0.73 1.861e-01 0.665 7.175e-03 9.048e-03 1.874e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.297e-01 7.295e-01 + C 7.257e-01 7.255e-01 ----------------------------Description of solution---------------------------- - pH = 3.207 Charge balance - pe = 12.712 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 402 - Density (g/cm3) = 1.00312 - Volume (L) = 1.06438 + pH = 3.209 Charge balance + pe = 2.080 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 401 + Density (g/cm3) = 1.00345 + Volume (L) = 1.06365 Activity of water = 0.988 - Ionic strength = 6.388e-04 + Ionic strength = 6.367e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 7.297e-01 + Total CO2 (mol/kg) = 7.257e-01 Temperature (deg C) = 50.00 - Pressure (atm) = 46.91 + Pressure (atm) = 46.98 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 - Total H = 1.109944e+02 - Total O = 5.695624e+01 + Total H = 1.109943e+02 + Total O = 5.694827e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.388e-04 6.207e-04 -3.195 -3.207 -0.013 0.00 - OH- 9.326e-11 9.049e-11 -10.030 -10.043 -0.013 -3.86 - H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.362 -106.362 0.000 32.22 -C(4) 7.297e-01 - CO2 7.290e-01 7.291e-01 -0.137 -0.137 0.000 25.82 - HCO3- 6.388e-04 6.201e-04 -3.195 -3.208 -0.013 25.72 - CO3-2 7.915e-11 7.029e-11 -10.102 -10.153 -0.052 -3.07 -H(0) 1.554e-35 - H2 7.771e-36 7.772e-36 -35.110 -35.109 0.000 28.57 -O(0) 3.416e-15 - O2 1.708e-15 1.708e-15 -14.768 -14.767 0.000 31.82 + H+ 6.367e-04 6.186e-04 -3.196 -3.209 -0.013 0.00 + OH- 9.357e-11 9.079e-11 -10.029 -10.042 -0.013 -3.86 + H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.20 +C(-4) 4.737e-22 + CH4 4.737e-22 4.737e-22 -21.325 -21.324 0.000 32.22 +C(4) 7.257e-01 + CO2 7.250e-01 7.251e-01 -0.140 -0.140 0.000 25.25 + HCO3- 6.367e-04 6.181e-04 -3.196 -3.209 -0.013 25.82 + CO3-2 7.951e-11 7.062e-11 -10.100 -10.151 -0.051 -5.63 +H(0) 2.829e-14 + H2 1.414e-14 1.415e-14 -13.849 -13.849 0.000 28.57 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.288 -57.288 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 47 atm) - CH4(g) -103.35 -106.36 -3.01 CH4 - CO2(g) 1.58 -0.14 -1.71 CO2 Pressure 46.7 atm, phi 0.809. - H2(g) -31.95 -35.11 -3.16 H2 + CH4(g) -18.31 -21.32 -3.01 CH4 + CO2(g) 1.58 -0.14 -1.72 CO2 Pressure 46.8 atm, phi 0.809. + H2(g) -10.69 -13.85 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. - O2(g) -11.71 -14.77 -3.05 O2 + O2(g) -54.23 -57.29 -3.05 O2 Reaction step 5. @@ -3037,72 +3037,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 59.16 atmospheres (Peng-Robinson calculation) +Total pressure: 59.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.17e-01 liters/mole - P * Vm / RT: 0.70724 (Compressibility Factor Z) + P * Vm / RT: 0.70708 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.77 5.895e+01 0.763 2.270e+00 3.143e+00 8.727e-01 -H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03 +CO2(g) 1.77 5.902e+01 0.762 2.274e+00 3.148e+00 8.733e-01 +H2O(g) -0.67 2.138e-01 0.582 9.048e-03 1.140e-02 2.353e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.571e-01 8.569e-01 + C 8.524e-01 8.522e-01 ----------------------------Description of solution---------------------------- - pH = 3.171 Charge balance - pe = 12.779 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 438 - Density (g/cm3) = 1.00578 - Volume (L) = 1.07329 + pH = 3.172 Charge balance + pe = 2.158 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 436 + Density (g/cm3) = 1.00617 + Volume (L) = 1.07245 Activity of water = 0.985 - Ionic strength = 6.954e-04 + Ionic strength = 6.930e-04 Mass of water (kg) = 9.998e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 8.571e-01 + Total CO2 (mol/kg) = 8.524e-01 Temperature (deg C) = 50.00 - Pressure (atm) = 59.16 + Pressure (atm) = 59.24 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109897e+02 - Total O = 5.720858e+01 + Iterations = 22 + Total H = 1.109896e+02 + Total O = 5.719922e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.954e-04 6.749e-04 -3.158 -3.171 -0.013 0.00 - OH- 8.656e-11 8.388e-11 -10.063 -10.076 -0.014 -3.87 - H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.545 -106.545 0.000 32.22 -C(4) 8.571e-01 - CO2 8.564e-01 8.565e-01 -0.067 -0.067 0.000 25.93 - HCO3- 6.954e-04 6.743e-04 -3.158 -3.171 -0.013 25.74 - CO3-2 8.058e-11 7.121e-11 -10.094 -10.147 -0.054 -2.97 -H(0) 1.331e-35 - H2 6.656e-36 6.657e-36 -35.177 -35.177 0.000 28.56 -O(0) 4.525e-15 - O2 2.262e-15 2.263e-15 -14.645 -14.645 0.000 31.79 + H+ 6.930e-04 6.726e-04 -3.159 -3.172 -0.013 0.00 + OH- 8.686e-11 8.418e-11 -10.061 -10.075 -0.014 -3.87 + H2O 5.551e+01 9.855e-01 1.744 -0.006 0.000 18.19 +C(-4) 2.563e-22 + CH4 2.563e-22 2.564e-22 -21.591 -21.591 0.000 32.22 +C(4) 8.524e-01 + CO2 8.517e-01 8.518e-01 -0.070 -0.070 0.000 25.38 + HCO3- 6.930e-04 6.720e-04 -3.159 -3.173 -0.013 25.84 + CO3-2 8.103e-11 7.163e-11 -10.091 -10.145 -0.054 -5.49 +H(0) 2.309e-14 + H2 1.154e-14 1.154e-14 -13.938 -13.938 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.124 -57.124 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 59 atm) - CH4(g) -103.53 -106.54 -3.02 CH4 - CO2(g) 1.65 -0.07 -1.72 CO2 Pressure 58.9 atm, phi 0.763. - H2(g) -32.01 -35.18 -3.16 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. - O2(g) -11.59 -14.65 -3.06 O2 + CH4(g) -18.57 -21.59 -3.02 CH4 + CO2(g) 1.65 -0.07 -1.72 CO2 Pressure 59.0 atm, phi 0.762. + H2(g) -10.77 -13.94 -3.16 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.582. + O2(g) -54.06 -57.12 -3.06 O2 Reaction step 6. @@ -3128,72 +3128,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 69.46 atmospheres (Peng-Robinson calculation) +Total pressure: 69.53 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.46e-01 liters/mole - P * Vm / RT: 0.64379 (Compressibility Factor Z) + Molar volume: 2.45e-01 liters/mole + P * Vm / RT: 0.64367 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.84 6.921e+01 0.724 3.143e+00 4.054e+00 9.112e-01 -H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03 +CO2(g) 1.84 6.929e+01 0.724 3.148e+00 4.059e+00 9.117e-01 +H2O(g) -0.61 2.440e-01 0.513 1.140e-02 1.429e-02 2.893e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.459e-01 9.456e-01 + C 9.408e-01 9.405e-01 ----------------------------Description of solution---------------------------- - pH = 3.148 Charge balance - pe = 12.825 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 462 - Density (g/cm3) = 1.00768 - Volume (L) = 1.07942 + pH = 3.150 Charge balance + pe = 2.208 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 460 + Density (g/cm3) = 1.00809 + Volume (L) = 1.07850 Activity of water = 0.984 - Ionic strength = 7.333e-04 + Ionic strength = 7.307e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 9.459e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.408e-01 Temperature (deg C) = 50.00 - Pressure (atm) = 69.46 + Pressure (atm) = 69.53 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 - Total H = 1.109839e+02 - Total O = 5.738322e+01 + Total H = 1.109838e+02 + Total O = 5.737297e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.333e-04 7.111e-04 -3.135 -3.148 -0.013 0.00 - OH- 8.280e-11 8.018e-11 -10.082 -10.096 -0.014 -3.88 - H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.695 -106.695 0.000 32.22 -C(4) 9.459e-01 - CO2 9.452e-01 9.453e-01 -0.024 -0.024 0.000 26.03 - HCO3- 7.333e-04 7.104e-04 -3.135 -3.148 -0.014 25.75 - CO3-2 8.172e-11 7.199e-11 -10.088 -10.143 -0.055 -2.89 -H(0) 1.182e-35 - H2 5.909e-36 5.910e-36 -35.228 -35.228 0.000 28.55 -O(0) 5.607e-15 - O2 2.804e-15 2.804e-15 -14.552 -14.552 0.000 31.77 + H+ 7.307e-04 7.086e-04 -3.136 -3.150 -0.013 0.00 + OH- 8.310e-11 8.047e-11 -10.080 -10.094 -0.014 -3.88 + H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 18.18 +C(-4) 1.701e-22 + CH4 1.701e-22 1.702e-22 -21.769 -21.769 0.000 32.22 +C(4) 9.408e-01 + CO2 9.400e-01 9.402e-01 -0.027 -0.027 0.000 25.48 + HCO3- 7.307e-04 7.079e-04 -3.136 -3.150 -0.014 25.85 + CO3-2 8.225e-11 7.248e-11 -10.085 -10.140 -0.055 -5.38 +H(0) 2.017e-14 + H2 1.009e-14 1.009e-14 -13.996 -13.996 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.017 -57.017 0.000 31.77 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(323 K, 69 atm) + Phase SI log IAP log K(323 K, 70 atm) - CH4(g) -103.67 -106.70 -3.02 CH4 - CO2(g) 1.70 -0.02 -1.72 CO2 Pressure 69.2 atm, phi 0.724. - H2(g) -32.06 -35.23 -3.17 H2 + CH4(g) -18.75 -21.77 -3.02 CH4 + CO2(g) 1.70 -0.03 -1.73 CO2 Pressure 69.3 atm, phi 0.724. + H2(g) -10.83 -14.00 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. - O2(g) -11.49 -14.55 -3.07 O2 + O2(g) -53.95 -57.02 -3.07 O2 Reaction step 7. @@ -3219,72 +3219,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 77.92 atmospheres (Peng-Robinson calculation) +Total pressure: 78.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.00e-01 liters/mole - P * Vm / RT: 0.58640 (Compressibility Factor Z) + Molar volume: 1.99e-01 liters/mole + P * Vm / RT: 0.58632 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.89 7.765e+01 0.693 4.054e+00 4.993e+00 9.391e-01 -H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03 +CO2(g) 1.89 7.772e+01 0.693 4.059e+00 4.999e+00 9.393e-01 +H2O(g) -0.56 2.765e-01 0.455 1.429e-02 1.778e-02 3.487e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.007e+00 1.007e+00 + C 1.002e+00 1.001e+00 ----------------------------Description of solution---------------------------- - pH = 3.133 Charge balance - pe = 12.922 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 478 - Density (g/cm3) = 1.00901 - Volume (L) = 1.08355 + pH = 3.135 Charge balance + pe = 1.983 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 476 + Density (g/cm3) = 1.00945 + Volume (L) = 1.08258 Activity of water = 0.983 - Ionic strength = 7.588e-04 + Ionic strength = 7.561e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.007e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.002e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 77.92 + Pressure (atm) = 78.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 27 Total H = 1.109769e+02 - Total O = 5.750161e+01 + Total O = 5.749082e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.588e-04 7.355e-04 -3.120 -3.133 -0.014 0.00 - OH- 8.057e-11 7.798e-11 -10.094 -10.108 -0.014 -3.89 - H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.326 -107.326 0.000 32.22 -C(4) 1.007e+00 - CO2 1.006e+00 1.006e+00 0.003 0.003 0.000 26.11 - HCO3- 7.588e-04 7.348e-04 -3.120 -3.134 -0.014 25.77 - CO3-2 8.262e-11 7.264e-11 -10.083 -10.139 -0.056 -2.82 -H(0) 8.040e-36 - H2 4.020e-36 4.021e-36 -35.396 -35.396 0.000 28.55 -O(0) 1.189e-14 - O2 5.944e-15 5.945e-15 -14.226 -14.226 0.000 31.75 + H+ 7.561e-04 7.329e-04 -3.121 -3.135 -0.014 0.00 + OH- 8.086e-11 7.827e-11 -10.092 -10.106 -0.014 -3.89 + H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.17 +C(-4) 1.464e-20 + CH4 1.464e-20 1.465e-20 -19.834 -19.834 0.000 32.22 +C(4) 1.002e+00 + CO2 1.001e+00 1.001e+00 0.000 0.000 0.000 25.57 + HCO3- 7.561e-04 7.322e-04 -3.121 -3.135 -0.014 25.87 + CO3-2 8.323e-11 7.319e-11 -10.080 -10.136 -0.056 -5.29 +H(0) 6.011e-14 + H2 3.006e-14 3.006e-14 -13.522 -13.522 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.973 -57.973 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 78 atm) - CH4(g) -104.30 -107.33 -3.03 CH4 - CO2(g) 1.73 0.00 -1.73 CO2 Pressure 77.6 atm, phi 0.693. - H2(g) -32.22 -35.40 -3.17 H2 + CH4(g) -16.81 -19.83 -3.03 CH4 + CO2(g) 1.73 0.00 -1.73 CO2 Pressure 77.7 atm, phi 0.693. + H2(g) -10.35 -13.52 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. - O2(g) -11.16 -14.23 -3.07 O2 + O2(g) -54.90 -57.97 -3.07 O2 Reaction step 8. @@ -3310,72 +3310,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 84.81 atmospheres (Peng-Robinson calculation) +Total pressure: 84.89 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.67e-01 liters/mole - P * Vm / RT: 0.53543 (Compressibility Factor Z) + P * Vm / RT: 0.53540 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.93 8.450e+01 0.668 4.993e+00 5.952e+00 9.582e-01 -H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03 +CO2(g) 1.93 8.458e+01 0.668 4.999e+00 5.957e+00 9.584e-01 +H2O(g) -0.51 3.110e-01 0.406 1.778e-02 2.191e-02 4.127e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.049e+00 1.048e+00 + C 1.043e+00 1.043e+00 ----------------------------Description of solution---------------------------- - pH = 3.124 Charge balance - pe = 12.897 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 488 - Density (g/cm3) = 1.00995 - Volume (L) = 1.08631 + pH = 3.125 Charge balance + pe = 2.028 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 487 + Density (g/cm3) = 1.01040 + Volume (L) = 1.08532 Activity of water = 0.982 - Ionic strength = 7.764e-04 + Ionic strength = 7.735e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.049e+00 + Total CO2 (mol/kg) = 1.043e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 84.81 + Pressure (atm) = 84.89 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 - Total H = 1.109687e+02 - Total O = 5.758104e+01 + Total H = 1.109686e+02 + Total O = 5.756994e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.764e-04 7.523e-04 -3.110 -3.124 -0.014 0.00 - OH- 7.920e-11 7.662e-11 -10.101 -10.116 -0.014 -3.90 - H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.040 -107.040 0.000 32.22 -C(4) 1.049e+00 - CO2 1.048e+00 1.048e+00 0.020 0.020 0.000 26.18 - HCO3- 7.764e-04 7.515e-04 -3.110 -3.124 -0.014 25.78 - CO3-2 8.333e-11 7.317e-11 -10.079 -10.136 -0.056 -2.76 -H(0) 9.336e-36 - H2 4.668e-36 4.669e-36 -35.331 -35.331 0.000 28.55 -O(0) 8.684e-15 - O2 4.342e-15 4.343e-15 -14.362 -14.362 0.000 31.74 + H+ 7.735e-04 7.496e-04 -3.112 -3.125 -0.014 0.00 + OH- 7.949e-11 7.691e-11 -10.100 -10.114 -0.014 -3.90 + H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.17 +C(-4) 7.877e-21 + CH4 7.877e-21 7.878e-21 -20.104 -20.104 0.000 32.22 +C(4) 1.043e+00 + CO2 1.042e+00 1.043e+00 0.018 0.018 0.000 25.64 + HCO3- 7.735e-04 7.488e-04 -3.112 -3.126 -0.014 25.88 + CO3-2 8.400e-11 7.377e-11 -10.076 -10.132 -0.056 -5.21 +H(0) 5.070e-14 + H2 2.535e-14 2.536e-14 -13.596 -13.596 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.832 -57.832 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 85 atm) - CH4(g) -104.01 -107.04 -3.03 CH4 - CO2(g) 1.75 0.02 -1.73 CO2 Pressure 84.5 atm, phi 0.668. - H2(g) -32.16 -35.33 -3.18 H2 + CH4(g) -17.07 -20.10 -3.03 CH4 + CO2(g) 1.75 0.02 -1.73 CO2 Pressure 84.6 atm, phi 0.668. + H2(g) -10.42 -13.60 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. - O2(g) -11.29 -14.36 -3.07 O2 + O2(g) -54.76 -57.83 -3.07 O2 Reaction step 9. @@ -3401,7 +3401,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 90.48 atmospheres (Peng-Robinson calculation) +Total pressure: 90.55 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.44e-01 liters/mole P * Vm / RT: 0.49099 (Compressibility Factor Z) @@ -3410,63 +3410,63 @@ Total pressure: 90.48 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.95 9.013e+01 0.648 5.952e+00 6.922e+00 9.708e-01 -H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03 +CO2(g) 1.96 9.020e+01 0.648 5.957e+00 6.928e+00 9.709e-01 +H2O(g) -0.46 3.478e-01 0.364 2.191e-02 2.671e-02 4.806e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.078e+00 1.078e+00 + C 1.072e+00 1.072e+00 ----------------------------Description of solution---------------------------- - pH = 3.117 Charge balance - pe = 12.882 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 496 - Density (g/cm3) = 1.01063 - Volume (L) = 1.08818 + pH = 3.118 Charge balance + pe = 2.076 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 494 + Density (g/cm3) = 1.01109 + Volume (L) = 1.08717 Activity of water = 0.982 - Ionic strength = 7.887e-04 + Ionic strength = 7.858e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.078e+00 + Total CO2 (mol/kg) = 1.072e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 90.48 - Electrical balance (eq) = -1.217e-09 + Pressure (atm) = 90.55 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.109590e+02 - Total O = 5.763458e+01 + Total O = 5.762331e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.887e-04 7.641e-04 -3.103 -3.117 -0.014 0.00 - OH- 7.832e-11 7.576e-11 -10.106 -10.121 -0.014 -3.90 - H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.856 -106.856 0.000 32.22 -C(4) 1.078e+00 - CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 26.23 - HCO3- 7.887e-04 7.633e-04 -3.103 -3.117 -0.014 25.78 - CO3-2 8.391e-11 7.361e-11 -10.076 -10.133 -0.057 -2.72 -H(0) 1.026e-35 - H2 5.132e-36 5.133e-36 -35.290 -35.290 0.000 28.54 -O(0) 7.099e-15 - O2 3.550e-15 3.550e-15 -14.450 -14.450 0.000 31.72 + H+ 7.858e-04 7.613e-04 -3.105 -3.118 -0.014 0.00 + OH- 7.862e-11 7.604e-11 -10.104 -10.119 -0.014 -3.90 + H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.16 +C(-4) 3.759e-21 + CH4 3.759e-21 3.760e-21 -20.425 -20.425 0.000 32.22 +C(4) 1.072e+00 + CO2 1.072e+00 1.072e+00 0.030 0.030 0.000 25.70 + HCO3- 7.858e-04 7.606e-04 -3.105 -3.119 -0.014 25.88 + CO3-2 8.462e-11 7.425e-11 -10.073 -10.129 -0.057 -5.15 +H(0) 4.168e-14 + H2 2.084e-14 2.084e-14 -13.681 -13.681 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.667 -57.667 0.000 31.72 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(323 K, 90 atm) + Phase SI log IAP log K(323 K, 91 atm) - CH4(g) -103.82 -106.86 -3.04 CH4 - CO2(g) 1.77 0.03 -1.73 CO2 Pressure 90.1 atm, phi 0.648. - H2(g) -32.11 -35.29 -3.18 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. - O2(g) -11.37 -14.45 -3.08 O2 + CH4(g) -17.39 -20.42 -3.04 CH4 + CO2(g) 1.77 0.03 -1.74 CO2 Pressure 90.2 atm, phi 0.648. + H2(g) -10.50 -13.68 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.364. + O2(g) -54.59 -57.67 -3.08 O2 Reaction step 10. @@ -3492,72 +3492,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 95.31 atmospheres (Peng-Robinson calculation) +Total pressure: 95.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.26e-01 liters/mole - P * Vm / RT: 0.45304 (Compressibility Factor Z) + P * Vm / RT: 0.45307 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.492e+01 0.630 6.922e+00 7.901e+00 9.787e-01 -H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03 +CO2(g) 1.98 9.499e+01 0.630 6.928e+00 7.907e+00 9.787e-01 +H2O(g) -0.41 3.872e-01 0.328 2.671e-02 3.223e-02 5.516e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.100e+00 1.099e+00 + C 1.094e+00 1.093e+00 ----------------------------Description of solution---------------------------- - pH = 3.112 Charge balance - pe = 12.878 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 502 - Density (g/cm3) = 1.01115 - Volume (L) = 1.08948 + pH = 3.113 Charge balance + pe = 2.250 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 500 + Density (g/cm3) = 1.01162 + Volume (L) = 1.08846 Activity of water = 0.981 - Ionic strength = 7.979e-04 + Ionic strength = 7.950e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.100e+00 + Total CO2 (mol/kg) = 1.094e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 95.31 - Electrical balance (eq) = -1.217e-09 + Pressure (atm) = 95.38 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.109480e+02 - Total O = 5.767171e+01 + Total O = 5.766036e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00 - OH- 7.773e-11 7.517e-11 -10.109 -10.124 -0.015 -3.91 - H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.777 -106.776 0.000 32.22 -C(4) 1.100e+00 - CO2 1.099e+00 1.099e+00 0.041 0.041 0.000 26.27 - HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 - CO3-2 8.440e-11 7.398e-11 -10.074 -10.131 -0.057 -2.68 -H(0) 1.066e-35 - H2 5.328e-36 5.329e-36 -35.273 -35.273 0.000 28.54 -O(0) 6.518e-15 - O2 3.259e-15 3.260e-15 -14.487 -14.487 0.000 31.71 + H+ 7.950e-04 7.701e-04 -3.100 -3.113 -0.014 0.00 + OH- 7.802e-11 7.546e-11 -10.108 -10.122 -0.015 -3.91 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.16 +C(-4) 1.692e-22 + CH4 1.692e-22 1.693e-22 -21.772 -21.771 0.000 32.22 +C(4) 1.094e+00 + CO2 1.093e+00 1.093e+00 0.039 0.039 0.000 25.75 + HCO3- 7.950e-04 7.693e-04 -3.100 -3.114 -0.014 25.89 + CO3-2 8.514e-11 7.466e-11 -10.070 -10.127 -0.057 -5.10 +H(0) 1.904e-14 + H2 9.519e-15 9.521e-15 -14.021 -14.021 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.991 -56.991 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 95 atm) - CH4(g) -103.74 -106.78 -3.04 CH4 - CO2(g) 1.78 0.04 -1.74 CO2 Pressure 94.9 atm, phi 0.630. - H2(g) -32.09 -35.27 -3.18 H2 + CH4(g) -18.73 -21.77 -3.04 CH4 + CO2(g) 1.78 0.04 -1.74 CO2 Pressure 95.0 atm, phi 0.630. + H2(g) -10.84 -14.02 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. - O2(g) -11.41 -14.49 -3.08 O2 + O2(g) -53.91 -56.99 -3.08 O2 Reaction step 11. @@ -3583,72 +3583,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 99.73 atmospheres (Peng-Robinson calculation) +Total pressure: 99.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.12e-01 liters/mole - P * Vm / RT: 0.42149 (Compressibility Factor Z) + P * Vm / RT: 0.42154 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.00 9.930e+01 0.614 7.901e+00 8.884e+00 9.831e-01 -H2O(g) -0.37 4.297e-01 0.296 3.221e-02 3.845e-02 6.244e-03 +CO2(g) 2.00 9.937e+01 0.615 7.907e+00 8.890e+00 9.832e-01 +H2O(g) -0.37 4.301e-01 0.296 3.223e-02 3.848e-02 6.246e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.117e+00 1.116e+00 + C 1.111e+00 1.110e+00 ----------------------------Description of solution---------------------------- - pH = 3.108 Charge balance - pe = 12.926 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 507 - Density (g/cm3) = 1.01158 - Volume (L) = 1.09046 + pH = 3.110 Charge balance + pe = 2.175 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 505 + Density (g/cm3) = 1.01205 + Volume (L) = 1.08943 Activity of water = 0.981 - Ionic strength = 8.053e-04 + Ionic strength = 8.024e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 1.117e+00 + Total CO2 (mol/kg) = 1.111e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 99.73 - Electrical balance (eq) = -1.217e-09 + Pressure (atm) = 99.80 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.109355e+02 - Total O = 5.769920e+01 + Total O = 5.768781e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.053e-04 7.800e-04 -3.094 -3.108 -0.014 0.00 - OH- 7.730e-11 7.474e-11 -10.112 -10.126 -0.015 -3.91 - H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.128 -107.128 0.000 32.22 -C(4) 1.117e+00 - CO2 1.116e+00 1.116e+00 0.048 0.048 0.000 26.31 - HCO3- 8.053e-04 7.792e-04 -3.094 -3.108 -0.014 25.80 - CO3-2 8.483e-11 7.433e-11 -10.071 -10.129 -0.057 -2.65 -H(0) 8.643e-36 - H2 4.321e-36 4.322e-36 -35.364 -35.364 0.000 28.54 -O(0) 9.817e-15 - O2 4.908e-15 4.909e-15 -14.309 -14.309 0.000 31.70 + H+ 8.024e-04 7.771e-04 -3.096 -3.110 -0.014 0.00 + OH- 7.759e-11 7.502e-11 -10.110 -10.125 -0.015 -3.91 + H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.16 +C(-4) 7.337e-22 + CH4 7.337e-22 7.338e-22 -21.134 -21.134 0.000 32.22 +C(4) 1.111e+00 + CO2 1.110e+00 1.110e+00 0.045 0.045 0.000 25.79 + HCO3- 8.024e-04 7.763e-04 -3.096 -3.110 -0.014 25.90 + CO3-2 8.562e-11 7.503e-11 -10.067 -10.125 -0.057 -5.06 +H(0) 2.728e-14 + H2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.307 -57.307 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 100 atm) - CH4(g) -104.09 -107.13 -3.04 CH4 - CO2(g) 1.79 0.05 -1.74 CO2 Pressure 99.3 atm, phi 0.614. - H2(g) -32.18 -35.36 -3.18 H2 + CH4(g) -18.09 -21.13 -3.04 CH4 + CO2(g) 1.79 0.05 -1.74 CO2 Pressure 99.4 atm, phi 0.615. + H2(g) -10.68 -13.87 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. - O2(g) -11.23 -14.31 -3.08 O2 + O2(g) -54.23 -57.31 -3.08 O2 Reaction step 12. @@ -3674,72 +3674,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 104.19 atmospheres (Peng-Robinson calculation) +Total pressure: 104.26 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.01e-01 liters/mole - P * Vm / RT: 0.39627 (Compressibility Factor Z) + P * Vm / RT: 0.39632 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.02 1.037e+02 0.599 8.884e+00 9.869e+00 9.852e-01 -H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03 +CO2(g) 2.02 1.038e+02 0.599 8.890e+00 9.875e+00 9.852e-01 +H2O(g) -0.32 4.778e-01 0.267 3.848e-02 4.546e-02 6.988e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.131e+00 1.131e+00 + C 1.126e+00 1.125e+00 ----------------------------Description of solution---------------------------- - pH = 3.104 Charge balance - pe = 2.398 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 511 - Density (g/cm3) = 1.01198 - Volume (L) = 1.09127 + pH = 3.106 Charge balance + pe = 2.127 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 509 + Density (g/cm3) = 1.01245 + Volume (L) = 1.09024 Activity of water = 0.981 - Ionic strength = 8.120e-04 + Ionic strength = 8.090e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.131e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.126e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 104.19 - Electrical balance (eq) = -1.217e-09 + Pressure (atm) = 104.26 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 - Total H = 1.109216e+02 - Total O = 5.772189e+01 + Iterations = 33 + Total H = 1.109215e+02 + Total O = 5.771047e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.120e-04 7.864e-04 -3.090 -3.104 -0.014 0.00 - OH- 7.694e-11 7.439e-11 -10.114 -10.128 -0.015 -3.92 + H+ 8.090e-04 7.835e-04 -3.092 -3.106 -0.014 0.00 + OH- 7.723e-11 7.467e-11 -10.112 -10.127 -0.015 -3.92 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15 -C(-4) 1.352e-23 - CH4 1.352e-23 1.352e-23 -22.869 -22.869 0.000 32.22 -C(4) 1.131e+00 - CO2 1.131e+00 1.131e+00 0.053 0.053 0.000 26.35 - HCO3- 8.120e-04 7.855e-04 -3.090 -3.105 -0.014 25.80 - CO3-2 8.527e-11 7.467e-11 -10.069 -10.127 -0.058 -2.61 -H(0) 9.968e-15 - H2 4.984e-15 4.985e-15 -14.302 -14.302 0.000 28.54 +C(-4) 1.898e-21 + CH4 1.898e-21 1.899e-21 -20.722 -20.722 0.000 32.22 +C(4) 1.126e+00 + CO2 1.125e+00 1.125e+00 0.051 0.051 0.000 25.84 + HCO3- 8.090e-04 7.827e-04 -3.092 -3.106 -0.014 25.90 + CO3-2 8.609e-11 7.541e-11 -10.065 -10.123 -0.058 -5.01 +H(0) 3.437e-14 + H2 1.719e-14 1.719e-14 -13.765 -13.765 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.437 -56.437 0.000 31.69 + O2 0.000e+00 0.000e+00 -57.512 -57.512 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 104 atm) - CH4(g) -19.83 -22.87 -3.04 CH4 - CO2(g) 1.79 0.05 -1.74 CO2 Pressure 103.7 atm, phi 0.599. - H2(g) -11.12 -14.30 -3.18 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. - O2(g) -53.35 -56.44 -3.08 O2 + CH4(g) -17.68 -20.72 -3.04 CH4 + CO2(g) 1.79 0.05 -1.74 CO2 Pressure 103.8 atm, phi 0.599. + H2(g) -10.58 -13.76 -3.18 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.267. + O2(g) -54.43 -57.51 -3.08 O2 Reaction step 13. @@ -3765,72 +3765,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 109.15 atmospheres (Peng-Robinson calculation) +Total pressure: 109.22 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 9.17e-02 liters/mole - P * Vm / RT: 0.37734 (Compressibility Factor Z) + Molar volume: 9.16e-02 liters/mole + P * Vm / RT: 0.37738 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.04 1.086e+02 0.582 9.869e+00 1.085e+01 9.855e-01 -H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03 +CO2(g) 2.04 1.087e+02 0.582 9.875e+00 1.086e+01 9.855e-01 +H2O(g) -0.27 5.323e-01 0.241 4.546e-02 5.319e-02 7.729e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.146e+00 1.145e+00 + C 1.140e+00 1.139e+00 ----------------------------Description of solution---------------------------- - pH = 3.101 Charge balance - pe = 2.469 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 515 - Density (g/cm3) = 1.01238 - Volume (L) = 1.09203 + pH = 3.102 Charge balance + pe = 2.059 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 513 + Density (g/cm3) = 1.01286 + Volume (L) = 1.09100 Activity of water = 0.981 - Ionic strength = 8.188e-04 + Ionic strength = 8.157e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.146e+00 + Total CO2 (mol/kg) = 1.140e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 109.15 + Pressure (atm) = 109.22 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 - Total H = 1.109061e+02 - Total O = 5.774322e+01 + Total H = 1.109060e+02 + Total O = 5.773180e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.188e-04 7.928e-04 -3.087 -3.101 -0.014 0.00 - OH- 7.662e-11 7.407e-11 -10.116 -10.130 -0.015 -3.92 - H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15 -C(-4) 3.943e-24 - CH4 3.943e-24 3.944e-24 -23.404 -23.404 0.000 32.22 -C(4) 1.146e+00 - CO2 1.145e+00 1.146e+00 0.059 0.059 0.000 26.40 - HCO3- 8.188e-04 7.920e-04 -3.087 -3.101 -0.014 25.81 - CO3-2 8.576e-11 7.506e-11 -10.067 -10.125 -0.058 -2.57 -H(0) 7.276e-15 - H2 3.638e-15 3.639e-15 -14.439 -14.439 0.000 28.54 + H+ 8.157e-04 7.899e-04 -3.088 -3.102 -0.014 0.00 + OH- 7.691e-11 7.436e-11 -10.114 -10.129 -0.015 -3.92 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.15 +C(-4) 7.160e-21 + CH4 7.160e-21 7.161e-21 -20.145 -20.145 0.000 32.22 +C(4) 1.140e+00 + CO2 1.140e+00 1.140e+00 0.057 0.057 0.000 25.89 + HCO3- 8.157e-04 7.891e-04 -3.088 -3.103 -0.014 25.91 + CO3-2 8.662e-11 7.583e-11 -10.062 -10.120 -0.058 -4.96 +H(0) 4.758e-14 + H2 2.379e-14 2.379e-14 -13.624 -13.624 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.168 -56.168 0.000 31.68 + O2 0.000e+00 0.000e+00 -57.799 -57.799 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 109 atm) - CH4(g) -20.36 -23.40 -3.04 CH4 - CO2(g) 1.80 0.06 -1.74 CO2 Pressure 108.6 atm, phi 0.582. - H2(g) -11.25 -14.44 -3.19 H2 + CH4(g) -17.10 -20.15 -3.04 CH4 + CO2(g) 1.80 0.06 -1.74 CO2 Pressure 108.7 atm, phi 0.582. + H2(g) -10.44 -13.62 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. - O2(g) -53.08 -56.17 -3.09 O2 + O2(g) -54.71 -57.80 -3.09 O2 Reaction step 14. @@ -3856,72 +3856,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 115.11 atmospheres (Peng-Robinson calculation) +Total pressure: 115.17 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.40e-02 liters/mole - P * Vm / RT: 0.36473 (Compressibility Factor Z) + P * Vm / RT: 0.36477 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.06 1.145e+02 0.563 1.085e+01 1.184e+01 9.845e-01 -H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03 +CO2(g) 2.06 1.146e+02 0.563 1.086e+01 1.185e+01 9.845e-01 +H2O(g) -0.22 5.963e-01 0.216 5.319e-02 6.165e-02 8.456e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.162e+00 1.161e+00 + C 1.156e+00 1.155e+00 ----------------------------Description of solution---------------------------- - pH = 3.097 Charge balance - pe = 2.421 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 520 - Density (g/cm3) = 1.01284 - Volume (L) = 1.09282 + pH = 3.099 Charge balance + pe = 2.138 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 518 + Density (g/cm3) = 1.01332 + Volume (L) = 1.09178 Activity of water = 0.980 - Ionic strength = 8.262e-04 + Ionic strength = 8.231e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.162e+00 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.156e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 115.11 + Pressure (atm) = 115.17 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 - Total H = 1.108892e+02 - Total O = 5.776576e+01 + Total H = 1.108891e+02 + Total O = 5.775434e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.262e-04 7.999e-04 -3.083 -3.097 -0.014 0.00 - OH- 7.632e-11 7.376e-11 -10.117 -10.132 -0.015 -3.93 - H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14 -C(-4) 1.016e-23 - CH4 1.016e-23 1.016e-23 -22.993 -22.993 0.000 32.22 -C(4) 1.162e+00 - CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 26.45 - HCO3- 8.262e-04 7.990e-04 -3.083 -3.097 -0.015 25.82 - CO3-2 8.634e-11 7.553e-11 -10.064 -10.122 -0.058 -2.53 -H(0) 9.147e-15 - H2 4.574e-15 4.574e-15 -14.340 -14.340 0.000 28.53 + H+ 8.231e-04 7.969e-04 -3.085 -3.099 -0.014 0.00 + OH- 7.661e-11 7.405e-11 -10.116 -10.130 -0.015 -3.93 + H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.14 +C(-4) 1.818e-21 + CH4 1.818e-21 1.818e-21 -20.740 -20.740 0.000 32.22 +C(4) 1.156e+00 + CO2 1.155e+00 1.156e+00 0.063 0.063 0.000 25.95 + HCO3- 8.231e-04 7.961e-04 -3.085 -3.099 -0.014 25.92 + CO3-2 8.724e-11 7.634e-11 -10.059 -10.117 -0.058 -4.89 +H(0) 3.352e-14 + H2 1.676e-14 1.676e-14 -13.776 -13.776 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.372 -56.372 0.000 31.67 + O2 0.000e+00 0.000e+00 -57.500 -57.500 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 115 atm) - CH4(g) -19.95 -22.99 -3.05 CH4 - CO2(g) 1.81 0.06 -1.74 CO2 Pressure 114.5 atm, phi 0.563. - H2(g) -11.15 -14.34 -3.19 H2 + CH4(g) -17.69 -20.74 -3.05 CH4 + CO2(g) 1.81 0.06 -1.75 CO2 Pressure 114.6 atm, phi 0.563. + H2(g) -10.59 -13.78 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. - O2(g) -53.28 -56.37 -3.09 O2 + O2(g) -54.41 -57.50 -3.09 O2 Reaction step 15. @@ -3947,72 +3947,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 122.59 atmospheres (Peng-Robinson calculation) +Total pressure: 122.65 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.76e-02 liters/mole - P * Vm / RT: 0.35858 (Compressibility Factor Z) + Molar volume: 7.75e-02 liters/mole + P * Vm / RT: 0.35859 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.09 1.219e+02 0.541 1.184e+01 1.282e+01 9.826e-01 -H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03 +CO2(g) 2.09 1.220e+02 0.542 1.185e+01 1.283e+01 9.826e-01 +H2O(g) -0.17 6.733e-01 0.192 6.165e-02 7.080e-02 9.153e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.180e+00 1.178e+00 + C 1.174e+00 1.172e+00 ----------------------------Description of solution---------------------------- - pH = 3.093 Charge balance - pe = 2.347 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 525 - Density (g/cm3) = 1.01337 - Volume (L) = 1.09368 + pH = 3.094 Charge balance + pe = 2.025 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 523 + Density (g/cm3) = 1.01385 + Volume (L) = 1.09264 Activity of water = 0.980 - Ionic strength = 8.347e-04 + Ionic strength = 8.316e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.180e+00 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.174e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 122.59 + Pressure (atm) = 122.65 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.108709e+02 - Total O = 5.779145e+01 + Total H = 1.108708e+02 + Total O = 5.778006e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.347e-04 8.080e-04 -3.078 -3.093 -0.014 0.00 - OH- 7.601e-11 7.345e-11 -10.119 -10.134 -0.015 -3.93 - H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14 -C(-4) 4.358e-23 - CH4 4.358e-23 4.359e-23 -22.361 -22.361 0.000 32.22 -C(4) 1.180e+00 - CO2 1.179e+00 1.179e+00 0.071 0.071 0.000 26.52 - HCO3- 8.347e-04 8.072e-04 -3.078 -3.093 -0.015 25.83 - CO3-2 8.706e-11 7.612e-11 -10.060 -10.119 -0.058 -2.47 -H(0) 1.305e-14 - H2 6.523e-15 6.524e-15 -14.186 -14.185 0.000 28.53 + H+ 8.316e-04 8.050e-04 -3.080 -3.094 -0.014 0.00 + OH- 7.630e-11 7.374e-11 -10.117 -10.132 -0.015 -3.93 + H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.14 +C(-4) 1.566e-20 + CH4 1.566e-20 1.566e-20 -19.805 -19.805 0.000 32.22 +C(4) 1.174e+00 + CO2 1.173e+00 1.173e+00 0.069 0.069 0.000 26.02 + HCO3- 8.316e-04 8.042e-04 -3.080 -3.095 -0.015 25.93 + CO3-2 8.803e-11 7.698e-11 -10.055 -10.114 -0.058 -4.82 +H(0) 5.690e-14 + H2 2.845e-14 2.846e-14 -13.546 -13.546 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.687 -56.687 0.000 31.65 + O2 0.000e+00 0.000e+00 -57.966 -57.966 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 123 atm) - CH4(g) -19.31 -22.36 -3.05 CH4 - CO2(g) 1.82 0.07 -1.75 CO2 Pressure 121.9 atm, phi 0.541. - H2(g) -10.99 -14.19 -3.19 H2 + CH4(g) -16.75 -19.81 -3.05 CH4 + CO2(g) 1.82 0.07 -1.75 CO2 Pressure 122.0 atm, phi 0.542. + H2(g) -10.35 -13.55 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. - O2(g) -53.59 -56.69 -3.09 O2 + O2(g) -54.87 -57.97 -3.09 O2 Reaction step 16. @@ -4038,72 +4038,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 132.19 atmospheres (Peng-Robinson calculation) +Total pressure: 132.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.20e-02 liters/mole - P * Vm / RT: 0.35909 (Compressibility Factor Z) + P * Vm / RT: 0.35906 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.799e-01 -H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03 +CO2(g) 2.12 1.315e+02 0.516 1.283e+01 1.381e+01 9.799e-01 +H2O(g) -0.11 7.675e-01 0.169 7.080e-02 8.060e-02 9.802e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.200e+00 1.198e+00 + C 1.194e+00 1.192e+00 ----------------------------Description of solution---------------------------- - pH = 3.087 Charge balance - pe = 2.271 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 531 - Density (g/cm3) = 1.01401 - Volume (L) = 1.09466 + pH = 3.089 Charge balance + pe = 2.152 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 529 + Density (g/cm3) = 1.01449 + Volume (L) = 1.09362 Activity of water = 0.980 - Ionic strength = 8.449e-04 + Ionic strength = 8.417e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.200e+00 + Total CO2 (mol/kg) = 1.194e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 132.19 + Pressure (atm) = 132.24 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.108513e+02 - Total O = 5.782185e+01 + Iterations = 22 + Total H = 1.108512e+02 + Total O = 5.781050e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.449e-04 8.177e-04 -3.073 -3.087 -0.014 0.00 - OH- 7.569e-11 7.314e-11 -10.121 -10.136 -0.015 -3.94 - H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13 -C(-4) 1.940e-22 - CH4 1.940e-22 1.940e-22 -21.712 -21.712 0.000 32.22 -C(4) 1.200e+00 - CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 26.61 - HCO3- 8.449e-04 8.168e-04 -3.073 -3.088 -0.015 25.84 - CO3-2 8.799e-11 7.688e-11 -10.056 -10.114 -0.059 -2.40 -H(0) 1.874e-14 - H2 9.370e-15 9.372e-15 -14.028 -14.028 0.000 28.53 + H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.598e-11 7.342e-11 -10.119 -10.134 -0.015 -3.94 + H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.13 +C(-4) 1.692e-21 + CH4 1.692e-21 1.692e-21 -20.772 -20.771 0.000 32.22 +C(4) 1.194e+00 + CO2 1.193e+00 1.194e+00 0.077 0.077 0.000 26.12 + HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 25.94 + CO3-2 8.904e-11 7.781e-11 -10.050 -10.109 -0.059 -4.72 +H(0) 3.226e-14 + H2 1.613e-14 1.614e-14 -13.792 -13.792 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.010 -57.010 0.000 31.63 + O2 0.000e+00 0.000e+00 -57.482 -57.482 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 132 atm) - CH4(g) -18.66 -21.71 -3.06 CH4 - CO2(g) 1.83 0.08 -1.75 CO2 Pressure 131.4 atm, phi 0.516. - H2(g) -10.83 -14.03 -3.20 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. - O2(g) -53.91 -57.01 -3.10 O2 + CH4(g) -17.71 -20.77 -3.06 CH4 + CO2(g) 1.83 0.08 -1.75 CO2 Pressure 131.5 atm, phi 0.516. + H2(g) -10.59 -13.79 -3.20 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.169. + O2(g) -54.38 -57.48 -3.10 O2 Reaction step 17. @@ -4129,72 +4129,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 144.55 atmospheres (Peng-Robinson calculation) +Total pressure: 144.57 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.73e-02 liters/mole - P * Vm / RT: 0.36659 (Compressibility Factor Z) + Molar volume: 6.72e-02 liters/mole + P * Vm / RT: 0.36651 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.16 1.437e+02 0.488 1.380e+01 1.478e+01 9.766e-01 -H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02 +CO2(g) 2.16 1.437e+02 0.488 1.381e+01 1.478e+01 9.766e-01 +H2O(g) -0.05 8.843e-01 0.148 8.060e-02 9.099e-02 1.038e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.224e+00 1.221e+00 + C 1.218e+00 1.216e+00 ----------------------------Description of solution---------------------------- - pH = 3.081 Charge balance - pe = 2.155 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 539 - Density (g/cm3) = 1.01478 - Volume (L) = 1.09578 + pH = 3.083 Charge balance + pe = 2.004 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 537 + Density (g/cm3) = 1.01527 + Volume (L) = 1.09475 Activity of water = 0.979 - Ionic strength = 8.571e-04 + Ionic strength = 8.538e-04 Mass of water (kg) = 9.983e-01 Total alkalinity (eq/kg) = 1.219e-09 - Total CO2 (mol/kg) = 1.224e+00 + Total CO2 (mol/kg) = 1.218e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 144.55 + Pressure (atm) = 144.57 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 - Total H = 1.108306e+02 - Total O = 5.785824e+01 + Total H = 1.108305e+02 + Total O = 5.784698e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.571e-04 8.294e-04 -3.067 -3.081 -0.014 0.00 - OH- 7.538e-11 7.282e-11 -10.123 -10.138 -0.015 -3.96 - H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12 -C(-4) 1.835e-21 - CH4 1.835e-21 1.836e-21 -20.736 -20.736 0.000 32.22 -C(4) 1.224e+00 - CO2 1.223e+00 1.223e+00 0.087 0.087 0.000 26.72 - HCO3- 8.571e-04 8.285e-04 -3.067 -3.082 -0.015 25.86 - CO3-2 8.920e-11 7.786e-11 -10.050 -10.109 -0.059 -2.30 -H(0) 3.242e-14 - H2 1.621e-14 1.621e-14 -13.790 -13.790 0.000 28.52 + H+ 8.538e-04 8.263e-04 -3.069 -3.083 -0.014 0.00 + OH- 7.568e-11 7.311e-11 -10.121 -10.136 -0.015 -3.96 + H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.12 +C(-4) 2.851e-20 + CH4 2.851e-20 2.851e-20 -19.545 -19.545 0.000 32.22 +C(4) 1.218e+00 + CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 26.24 + HCO3- 8.538e-04 8.254e-04 -3.069 -3.083 -0.015 25.96 + CO3-2 9.034e-11 7.888e-11 -10.044 -10.103 -0.059 -4.59 +H(0) 6.448e-14 + H2 3.224e-14 3.225e-14 -13.492 -13.492 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.497 -57.497 0.000 31.61 + O2 0.000e+00 0.000e+00 -58.095 -58.094 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 145 atm) - CH4(g) -17.67 -20.74 -3.06 CH4 + CH4(g) -16.48 -19.54 -3.06 CH4 CO2(g) 1.85 0.09 -1.76 CO2 Pressure 143.7 atm, phi 0.488. - H2(g) -10.59 -13.79 -3.20 H2 + H2(g) -10.29 -13.49 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. - O2(g) -54.39 -57.50 -3.10 O2 + O2(g) -54.99 -58.09 -3.10 O2 Reaction step 18. @@ -4223,69 +4223,69 @@ Reaction 1. Total pressure: 160.38 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.31e-02 liters/mole - P * Vm / RT: 0.38152 (Compressibility Factor Z) + P * Vm / RT: 0.38137 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.20 1.594e+02 0.457 1.478e+01 1.575e+01 9.728e-01 -H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02 +CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.727e-01 +H2O(g) 0.01 1.030e+00 0.129 9.099e-02 1.019e-01 1.088e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.251e+00 1.249e+00 + C 1.245e+00 1.243e+00 ----------------------------Description of solution---------------------------- - pH = 3.074 Charge balance - pe = 2.123 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 548 - Density (g/cm3) = 1.01572 - Volume (L) = 1.09707 + pH = 3.076 Charge balance + pe = 2.049 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 546 + Density (g/cm3) = 1.01620 + Volume (L) = 1.09604 Activity of water = 0.979 - Ionic strength = 8.719e-04 - Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.251e+00 + Ionic strength = 8.685e-04 + Mass of water (kg) = 9.981e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.245e+00 Temperature (deg C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 53 - Total H = 1.108088e+02 - Total O = 5.790177e+01 + Iterations = 55 + Total H = 1.108087e+02 + Total O = 5.789062e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.719e-04 8.435e-04 -3.060 -3.074 -0.014 0.00 - OH- 7.509e-11 7.252e-11 -10.124 -10.140 -0.015 -3.97 - H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11 -C(-4) 3.836e-21 - CH4 3.836e-21 3.836e-21 -20.416 -20.416 0.000 32.22 -C(4) 1.251e+00 - CO2 1.250e+00 1.250e+00 0.097 0.097 0.000 26.86 - HCO3- 8.719e-04 8.426e-04 -3.060 -3.074 -0.015 25.88 - CO3-2 9.074e-11 7.913e-11 -10.042 -10.102 -0.059 -2.18 -H(0) 3.833e-14 - H2 1.917e-14 1.917e-14 -13.717 -13.717 0.000 28.51 + H+ 8.685e-04 8.403e-04 -3.061 -3.076 -0.014 0.00 + OH- 7.539e-11 7.281e-11 -10.123 -10.138 -0.015 -3.97 + H2O 5.551e+01 9.788e-01 1.744 -0.009 0.000 18.11 +C(-4) 1.446e-20 + CH4 1.446e-20 1.446e-20 -19.840 -19.840 0.000 32.22 +C(4) 1.245e+00 + CO2 1.245e+00 1.245e+00 0.095 0.095 0.000 26.39 + HCO3- 8.685e-04 8.393e-04 -3.061 -3.076 -0.015 25.98 + CO3-2 9.201e-11 8.026e-11 -10.036 -10.096 -0.059 -4.43 +H(0) 5.351e-14 + H2 2.676e-14 2.676e-14 -13.573 -13.572 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.657 -57.657 0.000 31.58 + O2 0.000e+00 0.000e+00 -57.947 -57.946 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 160 atm) - CH4(g) -17.34 -20.42 -3.07 CH4 - CO2(g) 1.86 0.10 -1.77 CO2 Pressure 159.4 atm, phi 0.457. - H2(g) -10.51 -13.72 -3.21 H2 + CH4(g) -16.77 -19.84 -3.07 CH4 + CO2(g) 1.86 0.10 -1.77 CO2 Pressure 159.3 atm, phi 0.457. + H2(g) -10.36 -13.57 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. - O2(g) -54.54 -57.66 -3.11 O2 + O2(g) -54.83 -57.95 -3.11 O2 Reaction step 19. @@ -4311,72 +4311,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 180.54 atmospheres (Peng-Robinson calculation) +Total pressure: 180.49 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.94e-02 liters/mole - P * Vm / RT: 0.40446 (Compressibility Factor Z) + P * Vm / RT: 0.40422 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.25 1.793e+02 0.426 1.575e+01 1.672e+01 9.686e-01 -H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02 +CO2(g) 2.25 1.793e+02 0.426 1.576e+01 1.673e+01 9.685e-01 +H2O(g) 0.08 1.213e+00 0.111 1.019e-01 1.131e-01 1.126e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.283e+00 1.280e+00 + C 1.277e+00 1.275e+00 ----------------------------Description of solution---------------------------- - pH = 3.065 Charge balance - pe = 2.106 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 559 - Density (g/cm3) = 1.01686 - Volume (L) = 1.09852 + pH = 3.067 Charge balance + pe = 2.197 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 557 + Density (g/cm3) = 1.01733 + Volume (L) = 1.09751 Activity of water = 0.978 - Ionic strength = 8.898e-04 + Ionic strength = 8.862e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.283e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.277e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 180.54 - Electrical balance (eq) = -1.209e-09 + Pressure (atm) = 180.49 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 70 - Total H = 1.107863e+02 - Total O = 5.795340e+01 + Iterations = 71 + Total H = 1.107862e+02 + Total O = 5.794242e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.898e-04 8.606e-04 -3.051 -3.065 -0.014 0.00 - OH- 7.484e-11 7.225e-11 -10.126 -10.141 -0.015 -3.99 - H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09 -C(-4) 6.136e-21 - CH4 6.136e-21 6.137e-21 -20.212 -20.212 0.000 32.22 -C(4) 1.283e+00 - CO2 1.282e+00 1.282e+00 0.108 0.108 0.000 27.03 - HCO3- 8.898e-04 8.596e-04 -3.051 -3.066 -0.015 25.90 - CO3-2 9.273e-11 8.077e-11 -10.033 -10.093 -0.060 -2.03 -H(0) 4.223e-14 - H2 2.112e-14 2.112e-14 -13.675 -13.675 0.000 28.51 + H+ 8.862e-04 8.571e-04 -3.052 -3.067 -0.014 0.00 + OH- 7.513e-11 7.254e-11 -10.124 -10.139 -0.015 -3.99 + H2O 5.551e+01 9.783e-01 1.744 -0.010 0.000 18.09 +C(-4) 1.091e-21 + CH4 1.091e-21 1.091e-21 -20.962 -20.962 0.000 32.22 +C(4) 1.277e+00 + CO2 1.276e+00 1.277e+00 0.106 0.106 0.000 26.58 + HCO3- 8.862e-04 8.562e-04 -3.052 -3.067 -0.015 26.00 + CO3-2 9.415e-11 8.203e-11 -10.026 -10.086 -0.060 -4.23 +H(0) 2.747e-14 + H2 1.374e-14 1.374e-14 -13.862 -13.862 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.759 -57.759 0.000 31.53 + O2 0.000e+00 0.000e+00 -57.385 -57.385 0.000 31.53 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(323 K, 181 atm) + Phase SI log IAP log K(323 K, 180 atm) - CH4(g) -17.13 -20.21 -3.08 CH4 - CO2(g) 1.88 0.11 -1.77 CO2 Pressure 179.3 atm, phi 0.426. - H2(g) -10.46 -13.68 -3.22 H2 + CH4(g) -17.88 -20.96 -3.08 CH4 + CO2(g) 1.88 0.11 -1.78 CO2 Pressure 179.3 atm, phi 0.426. + H2(g) -10.64 -13.86 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. - O2(g) -54.64 -57.76 -3.12 O2 + O2(g) -54.26 -57.39 -3.12 O2 Reaction step 20. @@ -4402,72 +4402,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 205.97 atmospheres (Peng-Robinson calculation) +Total pressure: 205.87 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.62e-02 liters/mole - P * Vm / RT: 0.43616 (Compressibility Factor Z) + Molar volume: 5.61e-02 liters/mole + P * Vm / RT: 0.43581 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.31 2.045e+02 0.395 1.672e+01 1.768e+01 9.640e-01 -H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02 +CO2(g) 2.31 2.044e+02 0.395 1.673e+01 1.769e+01 9.639e-01 +H2O(g) 0.16 1.440e+00 0.095 1.131e-01 1.246e-01 1.150e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.319e+00 1.316e+00 + C 1.314e+00 1.311e+00 ----------------------------Description of solution---------------------------- - pH = 3.055 Charge balance - pe = 2.207 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 573 - Density (g/cm3) = 1.01821 - Volume (L) = 1.10015 + pH = 3.057 Charge balance + pe = 2.214 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 570 + Density (g/cm3) = 1.01868 + Volume (L) = 1.09915 Activity of water = 0.978 - Ionic strength = 9.113e-04 + Ionic strength = 9.075e-04 Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.319e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.314e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 205.97 - Electrical balance (eq) = -1.209e-09 + Pressure (atm) = 205.87 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 80 - Total H = 1.107633e+02 - Total O = 5.801399e+01 + Total H = 1.107632e+02 + Total O = 5.800319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.113e-04 8.811e-04 -3.040 -3.055 -0.015 0.00 - OH- 7.464e-11 7.204e-11 -10.127 -10.142 -0.015 -4.01 - H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07 -C(-4) 1.141e-21 - CH4 1.141e-21 1.141e-21 -20.943 -20.943 0.000 32.22 -C(4) 1.319e+00 - CO2 1.318e+00 1.319e+00 0.120 0.120 0.000 27.25 - HCO3- 9.113e-04 8.800e-04 -3.040 -3.055 -0.015 25.94 - CO3-2 9.526e-11 8.286e-11 -10.021 -10.082 -0.061 -1.85 -H(0) 2.704e-14 - H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49 + H+ 9.075e-04 8.775e-04 -3.042 -3.057 -0.015 0.00 + OH- 7.494e-11 7.233e-11 -10.125 -10.141 -0.015 -4.01 + H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.07 +C(-4) 9.586e-22 + CH4 9.586e-22 9.588e-22 -21.018 -21.018 0.000 32.22 +C(4) 1.314e+00 + CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 26.82 + HCO3- 9.075e-04 8.765e-04 -3.042 -3.057 -0.015 26.04 + CO3-2 9.688e-11 8.430e-11 -10.014 -10.074 -0.060 -3.98 +H(0) 2.594e-14 + H2 1.297e-14 1.297e-14 -13.887 -13.887 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.394 -57.394 0.000 31.48 + O2 0.000e+00 0.000e+00 -57.357 -57.357 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 206 atm) - CH4(g) -17.85 -20.94 -3.10 CH4 - CO2(g) 1.91 0.12 -1.79 CO2 Pressure 204.5 atm, phi 0.395. - H2(g) -10.64 -13.87 -3.23 H2 + CH4(g) -17.92 -21.02 -3.10 CH4 + CO2(g) 1.91 0.12 -1.79 CO2 Pressure 204.4 atm, phi 0.395. + H2(g) -10.65 -13.89 -3.23 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. - O2(g) -54.26 -57.39 -3.14 O2 + O2(g) -54.22 -57.36 -3.14 O2 Reaction step 21. @@ -4493,72 +4493,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 237.81 atmospheres (Peng-Robinson calculation) +Total pressure: 237.64 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.33e-02 liters/mole - P * Vm / RT: 0.47756 (Compressibility Factor Z) + Molar volume: 5.32e-02 liters/mole + P * Vm / RT: 0.47707 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.37 2.361e+02 0.365 1.768e+01 1.864e+01 9.591e-01 -H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02 +CO2(g) 2.37 2.359e+02 0.365 1.769e+01 1.865e+01 9.590e-01 +H2O(g) 0.24 1.723e+00 0.081 1.246e-01 1.362e-01 1.158e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.360e+00 1.357e+00 + C 1.355e+00 1.352e+00 ----------------------------Description of solution---------------------------- - pH = 3.043 Charge balance - pe = 2.086 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 589 - Density (g/cm3) = 1.01982 - Volume (L) = 1.10194 + pH = 3.045 Charge balance + pe = 2.103 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 586 + Density (g/cm3) = 1.02027 + Volume (L) = 1.10097 Activity of water = 0.977 - Ionic strength = 9.371e-04 + Ionic strength = 9.331e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.360e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.355e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 237.81 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 237.64 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 - Total H = 1.107402e+02 - Total O = 5.808417e+01 + Iterations = 90 + Total H = 1.107400e+02 + Total O = 5.807356e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.371e-04 9.057e-04 -3.028 -3.043 -0.015 0.00 - OH- 7.454e-11 7.191e-11 -10.128 -10.143 -0.016 -4.04 + H+ 9.331e-04 9.019e-04 -3.030 -3.045 -0.015 0.00 + OH- 7.485e-11 7.221e-11 -10.126 -10.141 -0.016 -4.04 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05 -C(-4) 1.303e-20 - CH4 1.303e-20 1.304e-20 -19.885 -19.885 0.000 32.22 -C(4) 1.360e+00 - CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 27.52 - HCO3- 9.371e-04 9.046e-04 -3.028 -3.044 -0.015 25.98 - CO3-2 9.849e-11 8.553e-11 -10.007 -10.068 -0.061 -1.62 -H(0) 4.822e-14 - H2 2.411e-14 2.412e-14 -13.618 -13.618 0.000 28.48 +C(-4) 9.084e-21 + CH4 9.084e-21 9.086e-21 -20.042 -20.042 0.000 32.22 +C(4) 1.355e+00 + CO2 1.354e+00 1.354e+00 0.132 0.132 0.000 27.11 + HCO3- 9.331e-04 9.008e-04 -3.030 -3.045 -0.015 26.08 + CO3-2 1.003e-10 8.717e-11 -9.998 -10.060 -0.061 -3.67 +H(0) 4.415e-14 + H2 2.208e-14 2.208e-14 -13.656 -13.656 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.924 -57.924 0.000 31.42 + O2 0.000e+00 0.000e+00 -57.847 -57.847 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 238 atm) - CH4(g) -16.77 -19.88 -3.11 CH4 - CO2(g) 1.94 0.13 -1.80 CO2 Pressure 236.1 atm, phi 0.365. - H2(g) -10.37 -13.62 -3.25 H2 + CH4(g) -16.93 -20.04 -3.11 CH4 + CO2(g) 1.94 0.13 -1.80 CO2 Pressure 235.9 atm, phi 0.365. + H2(g) -10.41 -13.66 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. - O2(g) -54.77 -57.92 -3.15 O2 + O2(g) -54.70 -57.85 -3.15 O2 Reaction step 22. @@ -4591,72 +4591,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 277.42 atmospheres (Peng-Robinson calculation) +Total pressure: 277.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.06e-02 liters/mole - P * Vm / RT: 0.52985 (Compressibility Factor Z) + P * Vm / RT: 0.52918 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.753e+02 0.338 1.864e+01 1.960e+01 9.542e-01 -H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02 +CO2(g) 2.44 2.751e+02 0.339 1.865e+01 1.960e+01 9.542e-01 +H2O(g) 0.32 2.072e+00 0.069 1.362e-01 1.477e-01 1.147e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.407e+00 1.403e+00 + C 1.401e+00 1.398e+00 ----------------------------Description of solution---------------------------- - pH = 3.029 Charge balance - pe = 2.076 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 608 - Density (g/cm3) = 1.02170 - Volume (L) = 1.10387 + pH = 3.031 Charge balance + pe = 2.226 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 606 + Density (g/cm3) = 1.02213 + Volume (L) = 1.10293 Activity of water = 0.976 - Ionic strength = 9.682e-04 + Ionic strength = 9.639e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.407e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.401e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 277.42 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 277.14 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.107173e+02 - Total O = 5.816425e+01 + Iterations = 19 + Total H = 1.107171e+02 + Total O = 5.815378e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.682e-04 9.354e-04 -3.014 -3.029 -0.015 0.00 - OH- 7.458e-11 7.191e-11 -10.127 -10.143 -0.016 -4.08 - H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02 -C(-4) 1.969e-20 - CH4 1.969e-20 1.970e-20 -19.706 -19.706 0.000 32.22 -C(4) 1.407e+00 - CO2 1.406e+00 1.406e+00 0.148 0.148 0.000 27.84 - HCO3- 9.682e-04 9.342e-04 -3.014 -3.030 -0.016 26.03 - CO3-2 1.026e-10 8.891e-11 -9.989 -10.051 -0.062 -1.34 -H(0) 5.153e-14 - H2 2.576e-14 2.577e-14 -13.589 -13.589 0.000 28.47 + H+ 9.639e-04 9.313e-04 -3.016 -3.031 -0.015 0.00 + OH- 7.489e-11 7.222e-11 -10.126 -10.141 -0.016 -4.08 + H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.02 +C(-4) 1.202e-21 + CH4 1.202e-21 1.202e-21 -20.920 -20.920 0.000 32.22 +C(4) 1.401e+00 + CO2 1.400e+00 1.401e+00 0.146 0.146 0.000 27.47 + HCO3- 9.639e-04 9.302e-04 -3.016 -3.031 -0.015 26.12 + CO3-2 1.047e-10 9.081e-11 -9.980 -10.042 -0.062 -3.29 +H(0) 2.567e-14 + H2 1.283e-14 1.284e-14 -13.892 -13.892 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.016 -58.016 0.000 31.34 + O2 0.000e+00 0.000e+00 -57.410 -57.410 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 277 atm) - CH4(g) -16.57 -19.71 -3.13 CH4 - CO2(g) 1.97 0.15 -1.82 CO2 Pressure 275.3 atm, phi 0.338. - H2(g) -10.32 -13.59 -3.27 H2 + CH4(g) -17.79 -20.92 -3.13 CH4 + CO2(g) 1.97 0.15 -1.82 CO2 Pressure 275.1 atm, phi 0.339. + H2(g) -10.63 -13.89 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. - O2(g) -54.84 -58.02 -3.17 O2 + O2(g) -54.24 -57.41 -3.17 O2 Reaction step 23. @@ -4682,72 +4682,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 326.43 atmospheres (Peng-Robinson calculation) +Total pressure: 326.03 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.83e-02 liters/mole - P * Vm / RT: 0.59453 (Compressibility Factor Z) + P * Vm / RT: 0.59364 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.51 3.239e+02 0.315 1.960e+01 2.055e+01 9.496e-01 -H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02 +CO2(g) 2.51 3.235e+02 0.316 1.960e+01 2.055e+01 9.496e-01 +H2O(g) 0.40 2.500e+00 0.059 1.477e-01 1.588e-01 1.114e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.457e+00 1.453e+00 + C 1.452e+00 1.448e+00 ----------------------------Description of solution---------------------------- - pH = 3.013 Charge balance - pe = 1.936 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 632 - Density (g/cm3) = 1.02390 - Volume (L) = 1.10589 + pH = 3.015 Charge balance + pe = 2.174 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 629 + Density (g/cm3) = 1.02429 + Volume (L) = 1.10499 Activity of water = 0.975 - Ionic strength = 1.006e-03 + Ionic strength = 1.001e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.457e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.452e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 326.43 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 326.03 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.106950e+02 - Total O = 5.825401e+01 + Iterations = 24 + Total H = 1.106948e+02 + Total O = 5.824352e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.006e-03 9.711e-04 -2.998 -3.013 -0.015 0.00 - OH- 7.481e-11 7.210e-11 -10.126 -10.142 -0.016 -4.12 - H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 17.98 -C(-4) 3.392e-19 - CH4 3.392e-19 3.393e-19 -18.470 -18.469 0.000 32.22 -C(4) 1.457e+00 - CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 28.23 - HCO3- 1.006e-03 9.699e-04 -2.998 -3.013 -0.016 26.09 - CO3-2 1.078e-10 9.320e-11 -9.968 -10.031 -0.063 -1.00 -H(0) 1.004e-13 - H2 5.020e-14 5.022e-14 -13.299 -13.299 0.000 28.45 + H+ 1.001e-03 9.667e-04 -3.000 -3.015 -0.015 0.00 + OH- 7.513e-11 7.241e-11 -10.124 -10.140 -0.016 -4.12 + H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.98 +C(-4) 4.069e-21 + CH4 4.069e-21 4.070e-21 -20.390 -20.390 0.000 32.22 +C(4) 1.452e+00 + CO2 1.451e+00 1.452e+00 0.162 0.162 0.000 27.89 + HCO3- 1.001e-03 9.654e-04 -3.000 -3.015 -0.016 26.18 + CO3-2 1.103e-10 9.540e-11 -9.958 -10.020 -0.063 -2.84 +H(0) 3.331e-14 + H2 1.665e-14 1.666e-14 -13.779 -13.778 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.638 -58.638 0.000 31.25 + O2 0.000e+00 0.000e+00 -57.679 -57.679 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 326 atm) - CH4(g) -15.31 -18.47 -3.16 CH4 - CO2(g) 2.01 0.16 -1.85 CO2 Pressure 323.9 atm, phi 0.315. - H2(g) -10.01 -13.30 -3.29 H2 + CH4(g) -17.23 -20.39 -3.16 CH4 + CO2(g) 2.01 0.16 -1.85 CO2 Pressure 323.5 atm, phi 0.316. + H2(g) -10.49 -13.78 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. - O2(g) -55.44 -58.64 -3.20 O2 + O2(g) -54.48 -57.68 -3.20 O2 Reaction step 24. @@ -4773,72 +4773,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 386.88 atmospheres (Peng-Robinson calculation) +Total pressure: 386.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.62e-02 liters/mole - P * Vm / RT: 0.67352 (Compressibility Factor Z) + P * Vm / RT: 0.67239 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.58 3.839e+02 0.296 2.055e+01 2.149e+01 9.455e-01 -H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02 +CO2(g) 2.58 3.833e+02 0.297 2.055e+01 2.150e+01 9.457e-01 +H2O(g) 0.48 3.020e+00 0.051 1.588e-01 1.694e-01 1.057e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.512e+00 1.508e+00 + C 1.507e+00 1.502e+00 ----------------------------Description of solution---------------------------- - pH = 2.994 Charge balance - pe = 1.954 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 660 - Density (g/cm3) = 1.02643 - Volume (L) = 1.10792 + pH = 2.996 Charge balance + pe = 2.306 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 657 + Density (g/cm3) = 1.02677 + Volume (L) = 1.10706 Activity of water = 0.974 - Ionic strength = 1.051e-03 + Ionic strength = 1.046e-03 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.512e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.507e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 386.88 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 386.33 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.106739e+02 - Total O = 5.835241e+01 + Iterations = 29 + Total H = 1.106737e+02 + Total O = 5.834157e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.051e-03 1.014e-03 -2.978 -2.994 -0.015 0.00 - OH- 7.531e-11 7.253e-11 -10.123 -10.139 -0.016 -4.16 - H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.94 -C(-4) 3.321e-19 - CH4 3.321e-19 3.322e-19 -18.479 -18.479 0.000 32.22 -C(4) 1.512e+00 - CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 28.69 - HCO3- 1.051e-03 1.013e-03 -2.978 -2.994 -0.016 26.16 - CO3-2 1.144e-10 9.866e-11 -9.942 -10.006 -0.064 -0.60 -H(0) 9.467e-14 - H2 4.734e-14 4.735e-14 -13.325 -13.325 0.000 28.42 + H+ 1.046e-03 1.009e-03 -2.980 -2.996 -0.015 0.00 + OH- 7.564e-11 7.285e-11 -10.121 -10.138 -0.016 -4.16 + H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 17.94 +C(-4) 4.832e-22 + CH4 4.832e-22 4.833e-22 -21.316 -21.316 0.000 32.22 +C(4) 1.507e+00 + CO2 1.506e+00 1.506e+00 0.178 0.178 0.000 28.40 + HCO3- 1.046e-03 1.008e-03 -2.980 -2.997 -0.016 26.26 + CO3-2 1.173e-10 1.012e-10 -9.931 -9.995 -0.064 -2.29 +H(0) 1.854e-14 + H2 9.268e-15 9.270e-15 -14.033 -14.033 0.000 28.42 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.639 -58.639 0.000 31.14 + O2 0.000e+00 0.000e+00 -57.222 -57.222 0.000 31.14 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(323 K, 387 atm) + Phase SI log IAP log K(323 K, 386 atm) - CH4(g) -15.29 -18.48 -3.19 CH4 - CO2(g) 2.06 0.18 -1.88 CO2 Pressure 383.9 atm, phi 0.296. - H2(g) -10.01 -13.32 -3.32 H2 + CH4(g) -18.12 -21.32 -3.19 CH4 + CO2(g) 2.06 0.18 -1.88 CO2 Pressure 383.3 atm, phi 0.297. + H2(g) -10.72 -14.03 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. - O2(g) -55.41 -58.64 -3.23 O2 + O2(g) -54.00 -57.22 -3.23 O2 Reaction step 25. @@ -4864,72 +4864,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 461.38 atmospheres (Peng-Robinson calculation) +Total pressure: 460.66 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.42e-02 liters/mole - P * Vm / RT: 0.76939 (Compressibility Factor Z) + P * Vm / RT: 0.76798 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.577e+02 0.282 2.149e+01 2.244e+01 9.428e-01 -H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03 +CO2(g) 2.66 4.570e+02 0.283 2.150e+01 2.244e+01 9.433e-01 +H2O(g) 0.56 3.647e+00 0.044 1.694e-01 1.791e-01 9.718e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.570e+00 1.565e+00 + C 1.564e+00 1.559e+00 ----------------------------Description of solution---------------------------- - pH = 2.972 Charge balance - pe = 1.935 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 694 - Density (g/cm3) = 1.02933 - Volume (L) = 1.10979 + pH = 2.974 Charge balance + pe = 2.364 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 691 + Density (g/cm3) = 1.02961 + Volume (L) = 1.10896 Activity of water = 0.973 - Ionic strength = 1.106e-03 + Ionic strength = 1.101e-03 Mass of water (kg) = 9.968e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.570e+00 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.564e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 461.38 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 460.66 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 - Total H = 1.106545e+02 - Total O = 5.845704e+01 + Iterations = 46 + Total H = 1.106542e+02 + Total O = 5.844524e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.106e-03 1.067e-03 -2.956 -2.972 -0.016 0.00 - OH- 7.618e-11 7.330e-11 -10.118 -10.135 -0.017 -4.22 - H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 17.89 -C(-4) 6.645e-19 - CH4 6.645e-19 6.647e-19 -18.177 -18.177 0.000 32.22 -C(4) 1.570e+00 - CO2 1.569e+00 1.569e+00 0.196 0.196 0.000 29.24 - HCO3- 1.106e-03 1.065e-03 -2.956 -2.973 -0.016 26.25 - CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.066 -0.12 -H(0) 1.056e-13 - H2 5.279e-14 5.280e-14 -13.277 -13.277 0.000 28.40 + H+ 1.101e-03 1.061e-03 -2.958 -2.974 -0.016 0.00 + OH- 7.652e-11 7.363e-11 -10.116 -10.133 -0.017 -4.22 + H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.89 +C(-4) 2.337e-22 + CH4 2.337e-22 2.338e-22 -21.631 -21.631 0.000 32.22 +C(4) 1.564e+00 + CO2 1.563e+00 1.563e+00 0.194 0.194 0.000 28.99 + HCO3- 1.101e-03 1.060e-03 -2.958 -2.975 -0.016 26.34 + CO3-2 1.262e-10 1.086e-10 -9.899 -9.964 -0.065 -1.64 +H(0) 1.450e-14 + H2 7.248e-15 7.250e-15 -14.140 -14.140 0.000 28.40 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.797 -58.797 0.000 31.01 + O2 0.000e+00 0.000e+00 -57.072 -57.072 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 461 atm) - CH4(g) -14.95 -18.18 -3.23 CH4 - CO2(g) 2.11 0.20 -1.92 CO2 Pressure 457.7 atm, phi 0.282. - H2(g) -9.93 -13.28 -3.35 H2 - H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. - O2(g) -55.53 -58.80 -3.26 O2 + CH4(g) -18.40 -21.63 -3.23 CH4 + CO2(g) 2.11 0.19 -1.92 CO2 Pressure 457.0 atm, phi 0.283. + H2(g) -10.79 -14.14 -3.35 H2 + H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.6 atm, phi 0.044. + O2(g) -53.81 -57.07 -3.26 O2 Reaction step 26. @@ -4955,72 +4955,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 553.39 atmospheres (Peng-Robinson calculation) +Total pressure: 552.51 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.24e-02 liters/mole - P * Vm / RT: 0.88558 (Compressibility Factor Z) + P * Vm / RT: 0.88391 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.74 5.490e+02 0.274 2.244e+01 2.338e+01 9.426e-01 -H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03 +CO2(g) 2.74 5.481e+02 0.274 2.244e+01 2.338e+01 9.436e-01 +H2O(g) 0.64 4.399e+00 0.039 1.791e-01 1.877e-01 8.555e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.628e+00 1.622e+00 + C 1.621e+00 1.616e+00 ----------------------------Description of solution---------------------------- - pH = 2.946 Charge balance - pe = 1.947 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 736 - Density (g/cm3) = 1.03265 - Volume (L) = 1.11125 + pH = 2.949 Charge balance + pe = 2.155 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 733 + Density (g/cm3) = 1.03283 + Volume (L) = 1.11044 Activity of water = 0.972 - Ionic strength = 1.174e-03 + Ionic strength = 1.168e-03 Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.628e+00 + Total alkalinity (eq/kg) = 1.213e-09 + Total CO2 (mol/kg) = 1.621e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 553.39 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 552.51 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.106375e+02 - Total O = 5.856342e+01 + Iterations = 54 + Total H = 1.106371e+02 + Total O = 5.854957e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.174e-03 1.131e-03 -2.930 -2.946 -0.016 0.00 - OH- 7.755e-11 7.455e-11 -10.110 -10.128 -0.017 -4.28 - H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.82 -C(-4) 7.833e-19 - CH4 7.833e-19 7.835e-19 -18.106 -18.106 0.000 32.22 -C(4) 1.628e+00 - CO2 1.627e+00 1.627e+00 0.211 0.211 0.000 29.87 - HCO3- 1.174e-03 1.130e-03 -2.930 -2.947 -0.017 26.35 - CO3-2 1.338e-10 1.146e-10 -9.874 -9.941 -0.067 0.45 -H(0) 1.018e-13 - H2 5.089e-14 5.090e-14 -13.293 -13.293 0.000 28.36 + H+ 1.168e-03 1.125e-03 -2.933 -2.949 -0.016 0.00 + OH- 7.790e-11 7.490e-11 -10.108 -10.126 -0.017 -4.28 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.82 +C(-4) 1.627e-20 + CH4 1.627e-20 1.627e-20 -19.789 -19.789 0.000 32.22 +C(4) 1.621e+00 + CO2 1.620e+00 1.620e+00 0.209 0.210 0.000 29.69 + HCO3- 1.168e-03 1.124e-03 -2.933 -2.949 -0.017 26.44 + CO3-2 1.376e-10 1.180e-10 -9.861 -9.928 -0.067 -0.87 +H(0) 3.874e-14 + H2 1.937e-14 1.938e-14 -13.713 -13.713 0.000 28.37 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.844 -58.844 0.000 30.86 + O2 0.000e+00 0.000e+00 -58.004 -58.004 0.000 30.86 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 553 atm) - CH4(g) -14.83 -18.11 -3.28 CH4 - CO2(g) 2.18 0.21 -1.97 CO2 Pressure 549.0 atm, phi 0.274. - H2(g) -9.90 -13.29 -3.39 H2 + CH4(g) -16.51 -19.79 -3.28 CH4 + CO2(g) 2.18 0.21 -1.97 CO2 Pressure 548.1 atm, phi 0.274. + H2(g) -10.32 -13.71 -3.39 H2 H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. - O2(g) -55.53 -58.84 -3.31 O2 + O2(g) -54.70 -58.00 -3.31 O2 Reaction step 27. @@ -5046,72 +5046,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 667.73 atmospheres (Peng-Robinson calculation) +Total pressure: 666.78 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.08e-02 liters/mole - P * Vm / RT: 1.02701 (Compressibility Factor Z) + P * Vm / RT: 1.02517 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.82 6.624e+02 0.272 2.338e+01 2.432e+01 9.463e-01 -H2O(g) 0.72 5.295e+00 0.035 1.875e-01 1.944e-01 6.976e-03 +CO2(g) 2.82 6.615e+02 0.272 2.338e+01 2.433e+01 9.483e-01 +H2O(g) 0.72 5.293e+00 0.035 1.877e-01 1.947e-01 7.028e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.682e+00 1.676e+00 + C 1.673e+00 1.667e+00 ----------------------------Description of solution---------------------------- - pH = 2.917 Charge balance - pe = 1.892 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 789 - Density (g/cm3) = 1.03642 - Volume (L) = 1.11190 - Activity of water = 0.971 - Ionic strength = 1.259e-03 + pH = 2.919 Charge balance + pe = 2.532 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 785 + Density (g/cm3) = 1.03648 + Volume (L) = 1.11105 + Activity of water = 0.972 + Ionic strength = 1.252e-03 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.682e+00 + Total alkalinity (eq/kg) = 1.213e-09 + Total CO2 (mol/kg) = 1.673e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 667.73 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 666.78 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.106236e+02 - Total O = 5.866378e+01 + Iterations = 28 + Total H = 1.106231e+02 + Total O = 5.864604e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.259e-03 1.212e-03 -2.900 -2.917 -0.017 0.00 - OH- 7.963e-11 7.647e-11 -10.099 -10.117 -0.018 -4.35 - H2O 5.551e+01 9.714e-01 1.744 -0.013 0.000 17.74 -C(-4) 3.339e-18 - CH4 3.339e-18 3.340e-18 -17.476 -17.476 0.000 32.22 -C(4) 1.682e+00 - CO2 1.681e+00 1.681e+00 0.225 0.226 0.000 30.61 - HCO3- 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 26.48 - CO3-2 1.482e-10 1.264e-10 -9.829 -9.898 -0.069 1.12 -H(0) 1.330e-13 - H2 6.651e-14 6.653e-14 -13.177 -13.177 0.000 28.33 + H+ 1.252e-03 1.205e-03 -2.902 -2.919 -0.017 0.00 + OH- 8.001e-11 7.684e-11 -10.097 -10.114 -0.018 -4.35 + H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.74 +C(-4) 2.436e-23 + CH4 2.436e-23 2.437e-23 -22.613 -22.613 0.000 32.22 +C(4) 1.673e+00 + CO2 1.672e+00 1.672e+00 0.223 0.223 0.000 30.50 + HCO3- 1.252e-03 1.203e-03 -2.902 -2.920 -0.017 26.57 + CO3-2 1.524e-10 1.301e-10 -9.817 -9.886 -0.069 0.03 +H(0) 6.933e-15 + H2 3.466e-15 3.467e-15 -14.460 -14.460 0.000 28.33 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.174 -59.174 0.000 30.68 + O2 0.000e+00 0.000e+00 -56.607 -56.607 0.000 30.69 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(323 K, 668 atm) + Phase SI log IAP log K(323 K, 667 atm) - CH4(g) -14.14 -17.48 -3.34 CH4 - CO2(g) 2.26 0.23 -2.03 CO2 Pressure 662.4 atm, phi 0.272. - H2(g) -9.73 -13.18 -3.45 H2 + CH4(g) -19.27 -22.61 -3.34 CH4 + CO2(g) 2.25 0.22 -2.03 CO2 Pressure 661.5 atm, phi 0.272. + H2(g) -11.01 -14.46 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. - O2(g) -55.81 -59.17 -3.37 O2 + O2(g) -53.24 -56.61 -3.36 O2 Reaction step 28. @@ -5137,72 +5137,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 811.50 atmospheres (Peng-Robinson calculation) +Total pressure: 810.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.20102 (Compressibility Factor Z) + P * Vm / RT: 1.19931 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.91 8.051e+02 0.278 2.432e+01 2.528e+01 9.569e-01 -H2O(g) 0.80 6.351e+00 0.032 1.944e-01 1.994e-01 4.991e-03 +CO2(g) 2.91 8.044e+02 0.278 2.433e+01 2.529e+01 9.603e-01 +H2O(g) 0.80 6.352e+00 0.032 1.947e-01 1.997e-01 5.052e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.725e+00 1.719e+00 + C 1.713e+00 1.707e+00 ----------------------------Description of solution---------------------------- - pH = 2.881 Charge balance - pe = 1.908 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 856 - Density (g/cm3) = 1.04075 - Volume (L) = 1.11105 + pH = 2.884 Charge balance + pe = 2.279 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 851 + Density (g/cm3) = 1.04065 + Volume (L) = 1.11006 Activity of water = 0.971 - Ionic strength = 1.367e-03 + Ionic strength = 1.359e-03 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.210e-09 - Total CO2 (mol/kg) = 1.725e+00 + Total alkalinity (eq/kg) = 1.212e-09 + Total CO2 (mol/kg) = 1.713e+00 Temperature (deg C) = 50.00 - Pressure (atm) = 811.50 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 810.75 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.106136e+02 - Total O = 5.874504e+01 + Iterations = 40 + Total H = 1.106130e+02 + Total O = 5.872035e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.367e-03 1.314e-03 -2.864 -2.881 -0.017 0.00 - OH- 8.276e-11 7.937e-11 -10.082 -10.100 -0.018 -4.42 - H2O 5.551e+01 9.706e-01 1.744 -0.013 0.000 17.65 -C(-4) 4.134e-18 - CH4 4.134e-18 4.135e-18 -17.384 -17.383 0.000 32.22 -C(4) 1.725e+00 - CO2 1.724e+00 1.725e+00 0.237 0.237 0.000 31.47 - HCO3- 1.367e-03 1.312e-03 -2.864 -2.882 -0.018 26.62 - CO3-2 1.676e-10 1.422e-10 -9.776 -9.847 -0.071 1.90 -H(0) 1.248e-13 - H2 6.242e-14 6.244e-14 -13.205 -13.205 0.000 28.29 + H+ 1.359e-03 1.307e-03 -2.867 -2.884 -0.017 0.00 + OH- 8.318e-11 7.978e-11 -10.080 -10.098 -0.018 -4.42 + H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.65 +C(-4) 4.278e-21 + CH4 4.278e-21 4.279e-21 -20.369 -20.369 0.000 32.22 +C(4) 1.713e+00 + CO2 1.712e+00 1.712e+00 0.233 0.234 0.000 31.44 + HCO3- 1.359e-03 1.305e-03 -2.867 -2.885 -0.018 26.71 + CO3-2 1.719e-10 1.460e-10 -9.765 -9.836 -0.071 1.11 +H(0) 2.245e-14 + H2 1.123e-14 1.123e-14 -13.950 -13.950 0.000 28.29 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.240 -59.240 0.000 30.48 + O2 0.000e+00 0.000e+00 -57.749 -57.749 0.000 30.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 811 atm) - CH4(g) -13.97 -17.38 -3.42 CH4 - CO2(g) 2.35 0.24 -2.11 CO2 Pressure 805.1 atm, phi 0.278. - H2(g) -9.69 -13.20 -3.51 H2 + CH4(g) -16.95 -20.37 -3.42 CH4 + CO2(g) 2.35 0.23 -2.12 CO2 Pressure 804.4 atm, phi 0.278. + H2(g) -10.44 -13.95 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. - O2(g) -55.81 -59.24 -3.43 O2 + O2(g) -54.31 -57.75 -3.43 O2 ------------------ @@ -5334,72 +5334,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 20.22 atmospheres (Peng-Robinson calculation) +Total pressure: 20.25 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.31e+00 liters/mole - P * Vm / RT: 0.92873 (Compressibility Factor Z) + P * Vm / RT: 0.92868 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.30 1.978e+01 0.933 0.000e+00 7.456e-01 7.456e-01 -H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03 +CO2(g) 1.30 1.981e+01 0.933 0.000e+00 7.468e-01 7.468e-01 +H2O(g) -0.36 4.353e-01 0.875 1.332e-02 1.641e-02 3.083e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.544e-01 2.544e-01 + C 2.532e-01 2.532e-01 ----------------------------Description of solution---------------------------- - pH = 3.457 Charge balance - pe = 10.800 Adjusted to redox equilibrium + pH = 3.458 Charge balance + pe = 10.777 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 326 - Density (g/cm3) = 0.98108 - Volume (L) = 1.04310 + Density (g/cm3) = 0.98111 + Volume (L) = 1.04296 Activity of water = 0.996 - Ionic strength = 3.573e-04 + Ionic strength = 3.564e-04 Mass of water (kg) = 9.997e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 2.544e-01 + Total CO2 (mol/kg) = 2.532e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 20.22 + Pressure (atm) = 20.25 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109796e+02 - Total O = 5.599852e+01 + Total O = 5.599615e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 3.573e-04 3.491e-04 -3.447 -3.457 -0.010 0.00 - OH- 6.089e-10 5.945e-10 -9.215 -9.226 -0.010 -4.52 + H+ 3.564e-04 3.483e-04 -3.448 -3.458 -0.010 0.00 + OH- 6.104e-10 5.960e-10 -9.214 -9.225 -0.010 -4.52 H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.462 -96.462 0.000 32.22 -C(4) 2.544e-01 - CO2 2.541e-01 2.541e-01 -0.595 -0.595 0.000 22.79 - HCO3- 3.573e-04 3.489e-04 -3.447 -3.457 -0.010 25.59 - CO3-2 8.408e-11 7.646e-11 -10.075 -10.117 -0.041 -4.97 -H(0) 2.778e-32 - H2 1.389e-32 1.389e-32 -31.857 -31.857 0.000 28.57 -O(0) 2.724e-15 - O2 1.362e-15 1.362e-15 -14.866 -14.866 0.000 32.93 + CH4 0.000e+00 0.000e+00 -96.291 -96.291 0.000 32.22 +C(4) 2.532e-01 + CO2 2.529e-01 2.529e-01 -0.597 -0.597 0.000 22.59 + HCO3- 3.564e-04 3.481e-04 -3.448 -3.458 -0.010 25.69 + CO3-2 8.435e-11 7.672e-11 -10.074 -10.115 -0.041 -9.87 +H(0) 3.068e-32 + H2 1.534e-32 1.534e-32 -31.814 -31.814 0.000 28.57 +O(0) 2.232e-15 + O2 1.116e-15 1.116e-15 -14.952 -14.952 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 20 atm) - CH4(g) -93.40 -96.46 -3.06 CH4 + CH4(g) -93.23 -96.29 -3.06 CH4 CO2(g) 1.27 -0.60 -1.86 CO2 Pressure 19.8 atm, phi 0.933. - H2(g) -28.72 -31.86 -3.14 H2 + H2(g) -28.67 -31.81 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. - O2(g) -11.76 -14.87 -3.11 O2 + O2(g) -11.84 -14.95 -3.11 O2 Reaction step 3. @@ -5425,72 +5425,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 38.63 atmospheres (Peng-Robinson calculation) +Total pressure: 38.68 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.38e-01 liters/mole - P * Vm / RT: 0.86269 (Compressibility Factor Z) + Molar volume: 6.37e-01 liters/mole + P * Vm / RT: 0.86262 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.58 3.813e+01 0.875 7.456e-01 1.547e+00 8.016e-01 -H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03 +CO2(g) 1.58 3.818e+01 0.875 7.468e-01 1.549e+00 8.026e-01 +H2O(g) -0.30 4.991e-01 0.769 1.641e-02 2.025e-02 3.844e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.529e-01 4.528e-01 + C 4.508e-01 4.506e-01 ----------------------------Description of solution---------------------------- - pH = 3.330 Charge balance - pe = 11.026 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 438 - Density (g/cm3) = 0.98595 - Volume (L) = 1.05660 + pH = 3.331 Charge balance + pe = 2.026 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 437 + Density (g/cm3) = 0.98599 + Volume (L) = 1.05635 Activity of water = 0.992 - Ionic strength = 4.802e-04 + Ionic strength = 4.789e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 4.529e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 4.508e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 38.63 + Pressure (atm) = 38.68 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 34 Total H = 1.109719e+02 - Total O = 5.639151e+01 + Total O = 5.638717e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.802e-04 4.675e-04 -3.319 -3.330 -0.012 0.00 - OH- 4.616e-10 4.490e-10 -9.336 -9.348 -0.012 -4.58 + H+ 4.789e-04 4.664e-04 -3.320 -3.331 -0.012 0.00 + OH- 4.628e-10 4.502e-10 -9.335 -9.347 -0.012 -4.59 H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.012 -97.012 0.000 32.22 -C(4) 4.529e-01 - CO2 4.525e-01 4.525e-01 -0.344 -0.344 0.000 23.05 - HCO3- 4.802e-04 4.672e-04 -3.319 -3.330 -0.012 25.63 - CO3-2 8.696e-11 7.796e-11 -10.061 -10.108 -0.047 -4.79 -H(0) 1.730e-32 - H2 8.649e-33 8.650e-33 -32.063 -32.063 0.000 28.56 -O(0) 6.740e-15 - O2 3.370e-15 3.370e-15 -14.472 -14.472 0.000 32.88 +C(-4) 9.441e-26 + CH4 9.441e-26 9.442e-26 -25.025 -25.025 0.000 32.22 +C(4) 4.508e-01 + CO2 4.503e-01 4.503e-01 -0.347 -0.346 0.000 22.86 + HCO3- 4.789e-04 4.660e-04 -3.320 -3.332 -0.012 25.73 + CO3-2 8.752e-11 7.847e-11 -10.058 -10.105 -0.047 -9.61 +H(0) 1.719e-14 + H2 8.594e-15 8.595e-15 -14.066 -14.066 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.467 -50.467 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 39 atm) - CH4(g) -93.94 -97.01 -3.07 CH4 - CO2(g) 1.52 -0.34 -1.87 CO2 Pressure 38.1 atm, phi 0.875. - H2(g) -28.91 -32.06 -3.15 H2 - H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. - O2(g) -11.36 -14.47 -3.12 O2 + CH4(g) -21.95 -25.02 -3.07 CH4 + CO2(g) 1.52 -0.35 -1.87 CO2 Pressure 38.2 atm, phi 0.875. + H2(g) -10.92 -14.07 -3.15 H2 + H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769. + O2(g) -47.35 -50.47 -3.12 O2 Reaction step 4. @@ -5516,72 +5516,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 55.37 atmospheres (Peng-Robinson calculation) +Total pressure: 55.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.13e-01 liters/mole - P * Vm / RT: 0.80076 (Compressibility Factor Z) + P * Vm / RT: 0.80070 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.74 5.480e+01 0.825 1.547e+00 2.395e+00 8.481e-01 -H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03 +CO2(g) 1.74 5.486e+01 0.825 1.549e+00 2.398e+00 8.489e-01 +H2O(g) -0.24 5.708e-01 0.678 2.025e-02 2.495e-02 4.700e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.049e-01 6.047e-01 + C 6.020e-01 6.017e-01 ----------------------------Description of solution---------------------------- - pH = 3.266 Charge balance - pe = 11.120 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 508 - Density (g/cm3) = 0.98968 - Volume (L) = 1.06680 + pH = 3.267 Charge balance + pe = 2.019 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 507 + Density (g/cm3) = 0.98973 + Volume (L) = 1.06647 Activity of water = 0.990 - Ionic strength = 5.580e-04 + Ionic strength = 5.565e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 6.049e-01 + Total CO2 (mol/kg) = 6.020e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 55.37 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 55.43 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109626e+02 - Total O = 5.669061e+01 + Total H = 1.109625e+02 + Total O = 5.668472e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.580e-04 5.423e-04 -3.253 -3.266 -0.012 0.00 - OH- 4.032e-10 3.914e-10 -9.394 -9.407 -0.013 -4.64 - H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.137 -97.137 0.000 32.22 -C(4) 6.049e-01 - CO2 6.044e-01 6.045e-01 -0.219 -0.219 0.000 23.28 - HCO3- 5.580e-04 5.419e-04 -3.253 -3.266 -0.013 25.67 - CO3-2 8.921e-11 7.933e-11 -10.050 -10.101 -0.051 -4.62 -H(0) 1.480e-32 - H2 7.398e-33 7.399e-33 -32.131 -32.131 0.000 28.55 -O(0) 8.883e-15 - O2 4.442e-15 4.442e-15 -14.352 -14.352 0.000 32.83 + H+ 5.565e-04 5.409e-04 -3.255 -3.267 -0.012 0.00 + OH- 4.043e-10 3.925e-10 -9.393 -9.406 -0.013 -4.64 + H2O 5.551e+01 9.898e-01 1.744 -0.004 0.000 18.43 +C(-4) 4.553e-25 + CH4 4.553e-25 4.553e-25 -24.342 -24.342 0.000 32.22 +C(4) 6.020e-01 + CO2 6.014e-01 6.015e-01 -0.221 -0.221 0.000 23.09 + HCO3- 5.565e-04 5.404e-04 -3.255 -3.267 -0.013 25.76 + CO3-2 9.003e-11 8.007e-11 -10.046 -10.097 -0.051 -9.38 +H(0) 2.342e-14 + H2 1.171e-14 1.171e-14 -13.931 -13.931 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.751 -50.751 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 55 atm) - CH4(g) -94.06 -97.14 -3.08 CH4 - CO2(g) 1.66 -0.22 -1.87 CO2 Pressure 54.8 atm, phi 0.825. - H2(g) -28.97 -32.13 -3.16 H2 - H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. - O2(g) -11.23 -14.35 -3.13 O2 + CH4(g) -21.26 -24.34 -3.08 CH4 + CO2(g) 1.66 -0.22 -1.88 CO2 Pressure 54.9 atm, phi 0.825. + H2(g) -10.77 -13.93 -3.16 H2 + H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.678. + O2(g) -47.63 -50.75 -3.13 O2 Reaction step 5. @@ -5607,72 +5607,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 70.36 atmospheres (Peng-Robinson calculation) +Total pressure: 70.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.02e-01 liters/mole - P * Vm / RT: 0.74391 (Compressibility Factor Z) + P * Vm / RT: 0.74386 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.84 6.971e+01 0.782 2.395e+00 3.280e+00 8.849e-01 -H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03 +CO2(g) 1.84 6.978e+01 0.782 2.398e+00 3.284e+00 8.855e-01 +H2O(g) -0.19 6.502e-01 0.600 2.495e-02 3.059e-02 5.642e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.202e-01 7.198e-01 + C 7.166e-01 7.162e-01 ----------------------------Description of solution---------------------------- - pH = 3.226 Charge balance - pe = 11.149 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 557 - Density (g/cm3) = 0.99253 - Volume (L) = 1.07443 + pH = 3.228 Charge balance + pe = 2.027 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 556 + Density (g/cm3) = 0.99259 + Volume (L) = 1.07403 Activity of water = 0.988 - Ionic strength = 6.117e-04 + Ionic strength = 6.100e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 7.202e-01 + Total CO2 (mol/kg) = 7.166e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 70.36 + Pressure (atm) = 70.43 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.109513e+02 - Total O = 5.691516e+01 + Iterations = 22 + Total H = 1.109512e+02 + Total O = 5.690809e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.117e-04 5.938e-04 -3.213 -3.226 -0.013 0.00 - OH- 3.725e-10 3.611e-10 -9.429 -9.442 -0.014 -4.69 - H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.986 -96.986 0.000 32.22 -C(4) 7.202e-01 - CO2 7.196e-01 7.197e-01 -0.143 -0.143 0.000 23.48 - HCO3- 6.117e-04 5.933e-04 -3.213 -3.227 -0.013 25.70 - CO3-2 9.108e-11 8.058e-11 -10.041 -10.094 -0.053 -4.48 -H(0) 1.530e-32 - H2 7.651e-33 7.652e-33 -32.116 -32.116 0.000 28.54 -O(0) 8.045e-15 - O2 4.023e-15 4.023e-15 -14.395 -14.395 0.000 32.79 + H+ 6.100e-04 5.921e-04 -3.215 -3.228 -0.013 0.00 + OH- 3.736e-10 3.622e-10 -9.428 -9.441 -0.013 -4.69 + H2O 5.551e+01 9.878e-01 1.744 -0.005 0.000 18.42 +C(-4) 9.538e-25 + CH4 9.538e-25 9.540e-25 -24.021 -24.020 0.000 32.22 +C(4) 7.166e-01 + CO2 7.160e-01 7.161e-01 -0.145 -0.145 0.000 23.30 + HCO3- 6.100e-04 5.916e-04 -3.215 -3.228 -0.013 25.80 + CO3-2 9.214e-11 8.153e-11 -10.036 -10.089 -0.053 -9.19 +H(0) 2.671e-14 + H2 1.335e-14 1.336e-14 -13.874 -13.874 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.879 -50.879 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 70 atm) - CH4(g) -93.90 -96.99 -3.09 CH4 - CO2(g) 1.74 -0.14 -1.88 CO2 Pressure 69.7 atm, phi 0.782. - H2(g) -28.95 -32.12 -3.16 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. - O2(g) -11.26 -14.40 -3.13 O2 + CH4(g) -20.93 -24.02 -3.09 CH4 + CO2(g) 1.74 -0.15 -1.88 CO2 Pressure 69.8 atm, phi 0.782. + H2(g) -10.71 -13.87 -3.16 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.600. + O2(g) -47.75 -50.88 -3.13 O2 Reaction step 6. @@ -5698,72 +5698,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 83.71 atmospheres (Peng-Robinson calculation) +Total pressure: 83.79 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.36e-01 liters/mole - P * Vm / RT: 0.69269 (Compressibility Factor Z) + P * Vm / RT: 0.69266 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.92 8.298e+01 0.745 3.280e+00 4.193e+00 9.128e-01 -H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03 +CO2(g) 1.92 8.305e+01 0.745 3.284e+00 4.197e+00 9.133e-01 +H2O(g) -0.13 7.371e-01 0.533 3.059e-02 3.725e-02 6.656e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.075e-01 8.069e-01 + C 8.035e-01 8.030e-01 ----------------------------Description of solution---------------------------- - pH = 3.200 Charge balance - pe = 11.032 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 592 - Density (g/cm3) = 0.99472 - Volume (L) = 1.08010 + pH = 3.201 Charge balance + pe = 2.115 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 590 + Density (g/cm3) = 0.99478 + Volume (L) = 1.07966 Activity of water = 0.986 - Ionic strength = 6.504e-04 + Ionic strength = 6.486e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 8.075e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 8.035e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 83.71 + Pressure (atm) = 83.79 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.109380e+02 - Total O = 5.708286e+01 + Iterations = 19 + Total H = 1.109379e+02 + Total O = 5.707491e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.504e-04 6.308e-04 -3.187 -3.200 -0.013 0.00 - OH- 3.543e-10 3.431e-10 -9.451 -9.465 -0.014 -4.73 + H+ 6.486e-04 6.290e-04 -3.188 -3.201 -0.013 0.00 + OH- 3.553e-10 3.441e-10 -9.449 -9.463 -0.014 -4.73 H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -95.795 -95.795 0.000 32.22 -C(4) 8.075e-01 - CO2 8.068e-01 8.070e-01 -0.093 -0.093 0.000 23.66 - HCO3- 6.504e-04 6.302e-04 -3.187 -3.200 -0.014 25.72 - CO3-2 9.267e-11 8.169e-11 -10.033 -10.088 -0.055 -4.36 -H(0) 2.924e-32 - H2 1.462e-32 1.462e-32 -31.835 -31.835 0.000 28.54 -O(0) 2.143e-15 - O2 1.071e-15 1.071e-15 -14.970 -14.970 0.000 32.75 +C(-4) 3.367e-25 + CH4 3.367e-25 3.368e-25 -24.473 -24.473 0.000 32.22 +C(4) 8.035e-01 + CO2 8.029e-01 8.030e-01 -0.095 -0.095 0.000 23.49 + HCO3- 6.486e-04 6.285e-04 -3.188 -3.202 -0.014 25.82 + CO3-2 9.395e-11 8.283e-11 -10.027 -10.082 -0.055 -9.01 +H(0) 1.983e-14 + H2 9.915e-15 9.916e-15 -14.004 -14.004 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.633 -50.633 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 84 atm) - CH4(g) -92.70 -95.80 -3.10 CH4 - CO2(g) 1.79 -0.09 -1.88 CO2 Pressure 83.0 atm, phi 0.745. - H2(g) -28.67 -31.83 -3.17 H2 + CH4(g) -21.38 -24.47 -3.10 CH4 + CO2(g) 1.79 -0.10 -1.89 CO2 Pressure 83.1 atm, phi 0.745. + H2(g) -10.84 -14.00 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. - O2(g) -11.83 -14.97 -3.14 O2 + O2(g) -47.49 -50.63 -3.14 O2 Reaction step 7. @@ -5789,72 +5789,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 95.64 atmospheres (Peng-Robinson calculation) +Total pressure: 95.72 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.93e-01 liters/mole - P * Vm / RT: 0.64738 (Compressibility Factor Z) + P * Vm / RT: 0.64737 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.481e+01 0.714 4.193e+00 5.126e+00 9.333e-01 -H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03 +CO2(g) 1.98 9.489e+01 0.714 4.197e+00 5.131e+00 9.336e-01 +H2O(g) -0.08 8.318e-01 0.475 3.725e-02 4.498e-02 7.726e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.744e-01 8.737e-01 + C 8.701e-01 8.694e-01 ----------------------------Description of solution---------------------------- - pH = 3.181 Charge balance - pe = 2.203 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 618 - Density (g/cm3) = 0.99642 - Volume (L) = 1.08434 + pH = 3.183 Charge balance + pe = 1.971 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 616 + Density (g/cm3) = 0.99649 + Volume (L) = 1.08387 Activity of water = 0.985 - Ionic strength = 6.793e-04 + Ionic strength = 6.774e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 8.744e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 8.701e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 95.64 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 95.72 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 23 Total H = 1.109225e+02 - Total O = 5.720860e+01 + Total O = 5.719999e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.793e-04 6.585e-04 -3.168 -3.181 -0.014 0.00 - OH- 3.426e-10 3.316e-10 -9.465 -9.479 -0.014 -4.77 - H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.40 -C(-4) 1.031e-25 - CH4 1.031e-25 1.031e-25 -24.987 -24.987 0.000 32.22 -C(4) 8.744e-01 - CO2 8.737e-01 8.738e-01 -0.059 -0.059 0.000 23.82 - HCO3- 6.793e-04 6.578e-04 -3.168 -3.182 -0.014 25.75 - CO3-2 9.405e-11 8.270e-11 -10.027 -10.082 -0.056 -4.25 -H(0) 1.433e-14 - H2 7.163e-15 7.164e-15 -14.145 -14.145 0.000 28.53 + H+ 6.774e-04 6.566e-04 -3.169 -3.183 -0.014 0.00 + OH- 3.436e-10 3.326e-10 -9.464 -9.478 -0.014 -4.77 + H2O 5.551e+01 9.852e-01 1.744 -0.006 0.000 18.40 +C(-4) 7.108e-24 + CH4 7.108e-24 7.109e-24 -23.148 -23.148 0.000 32.22 +C(4) 8.701e-01 + CO2 8.694e-01 8.695e-01 -0.061 -0.061 0.000 23.65 + HCO3- 6.774e-04 6.560e-04 -3.169 -3.183 -0.014 25.85 + CO3-2 9.552e-11 8.401e-11 -10.020 -10.076 -0.056 -8.86 +H(0) 4.134e-14 + H2 2.067e-14 2.067e-14 -13.685 -13.685 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.361 -50.361 0.000 32.72 + O2 0.000e+00 0.000e+00 -51.281 -51.281 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 96 atm) - CH4(g) -21.89 -24.99 -3.10 CH4 - CO2(g) 1.83 -0.06 -1.89 CO2 Pressure 94.8 atm, phi 0.714. - H2(g) -10.97 -14.14 -3.17 H2 - H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. - O2(g) -47.22 -50.36 -3.15 O2 + CH4(g) -20.05 -23.15 -3.10 CH4 + CO2(g) 1.83 -0.06 -1.89 CO2 Pressure 94.9 atm, phi 0.714. + H2(g) -10.51 -13.68 -3.17 H2 + H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.475. + O2(g) -48.14 -51.28 -3.15 O2 Reaction step 8. @@ -5880,72 +5880,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 106.45 atmospheres (Peng-Robinson calculation) +Total pressure: 106.53 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.63e-01 liters/mole - P * Vm / RT: 0.60806 (Compressibility Factor Z) + P * Vm / RT: 0.60808 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.02 1.055e+02 0.686 5.126e+00 6.074e+00 9.478e-01 -H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03 +CO2(g) 2.02 1.056e+02 0.686 5.131e+00 6.079e+00 9.480e-01 +H2O(g) -0.03 9.349e-01 0.426 4.498e-02 5.381e-02 8.837e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.268e-01 9.259e-01 + C 9.222e-01 9.213e-01 ----------------------------Description of solution---------------------------- - pH = 3.168 Charge balance - pe = 2.305 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 638 - Density (g/cm3) = 0.99779 - Volume (L) = 1.08756 + pH = 3.169 Charge balance + pe = 1.982 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 637 + Density (g/cm3) = 0.99785 + Volume (L) = 1.08707 Activity of water = 0.984 - Ionic strength = 7.017e-04 + Ionic strength = 6.997e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 9.268e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 9.222e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 106.45 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 106.53 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 - Total H = 1.109049e+02 - Total O = 5.730418e+01 + Total H = 1.109048e+02 + Total O = 5.729509e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.017e-04 6.799e-04 -3.154 -3.168 -0.014 0.00 - OH- 3.346e-10 3.237e-10 -9.475 -9.490 -0.014 -4.81 - H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.39 -C(-4) 2.104e-26 - CH4 2.104e-26 2.104e-26 -25.677 -25.677 0.000 32.22 -C(4) 9.268e-01 - CO2 9.261e-01 9.262e-01 -0.033 -0.033 0.000 23.97 - HCO3- 7.017e-04 6.792e-04 -3.154 -3.168 -0.014 25.77 - CO3-2 9.528e-11 8.362e-11 -10.021 -10.078 -0.057 -4.16 -H(0) 9.423e-15 - H2 4.712e-15 4.712e-15 -14.327 -14.327 0.000 28.53 + H+ 6.997e-04 6.779e-04 -3.155 -3.169 -0.014 0.00 + OH- 3.356e-10 3.247e-10 -9.474 -9.489 -0.014 -4.81 + H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.39 +C(-4) 7.838e-24 + CH4 7.838e-24 7.839e-24 -23.106 -23.106 0.000 32.22 +C(4) 9.222e-01 + CO2 9.215e-01 9.217e-01 -0.035 -0.035 0.000 23.80 + HCO3- 6.997e-04 6.772e-04 -3.155 -3.169 -0.014 25.87 + CO3-2 9.693e-11 8.508e-11 -10.014 -10.070 -0.057 -8.72 +H(0) 4.145e-14 + H2 2.073e-14 2.073e-14 -13.683 -13.683 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.006 -50.006 0.000 32.69 + O2 0.000e+00 0.000e+00 -51.293 -51.293 0.000 32.69 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 106 atm) + Phase SI log IAP log K(348 K, 107 atm) - CH4(g) -22.57 -25.68 -3.11 CH4 - CO2(g) 1.86 -0.03 -1.89 CO2 Pressure 105.5 atm, phi 0.686. - H2(g) -11.15 -14.33 -3.18 H2 + CH4(g) -20.00 -23.11 -3.11 CH4 + CO2(g) 1.86 -0.04 -1.90 CO2 Pressure 105.6 atm, phi 0.686. + H2(g) -10.50 -13.68 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. - O2(g) -46.86 -50.01 -3.15 O2 + O2(g) -48.14 -51.29 -3.15 O2 Reaction step 9. @@ -5971,72 +5971,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 116.50 atmospheres (Peng-Robinson calculation) +Total pressure: 116.59 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.41e-01 liters/mole - P * Vm / RT: 0.57471 (Compressibility Factor Z) + P * Vm / RT: 0.57474 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.06 1.155e+02 0.662 6.074e+00 7.032e+00 9.578e-01 -H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03 +CO2(g) 2.06 1.155e+02 0.662 6.079e+00 7.037e+00 9.580e-01 +H2O(g) 0.02 1.047e+00 0.382 5.381e-02 6.379e-02 9.974e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.692e-01 9.681e-01 + C 9.645e-01 9.634e-01 ----------------------------Description of solution---------------------------- - pH = 3.157 Charge balance - pe = 2.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 655 - Density (g/cm3) = 0.99892 - Volume (L) = 1.09008 + pH = 3.158 Charge balance + pe = 1.979 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 653 + Density (g/cm3) = 0.99899 + Volume (L) = 1.08957 Activity of water = 0.984 - Ionic strength = 7.199e-04 + Ionic strength = 7.178e-04 Mass of water (kg) = 9.988e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 9.692e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 9.645e-01 Temperature (deg C) = 75.00 - Pressure (atm) = 116.50 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 116.59 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.108849e+02 - Total O = 5.737868e+01 + Total O = 5.736920e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.199e-04 6.972e-04 -3.143 -3.157 -0.014 0.00 - OH- 3.289e-10 3.180e-10 -9.483 -9.498 -0.015 -4.84 - H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.270e-24 - CH4 1.270e-24 1.270e-24 -23.896 -23.896 0.000 32.22 -C(4) 9.692e-01 - CO2 9.685e-01 9.687e-01 -0.014 -0.014 0.000 24.10 - HCO3- 7.199e-04 6.965e-04 -3.143 -3.157 -0.014 25.79 - CO3-2 9.641e-11 8.448e-11 -10.016 -10.073 -0.057 -4.07 -H(0) 2.580e-14 - H2 1.290e-14 1.290e-14 -13.889 -13.889 0.000 28.52 + H+ 7.178e-04 6.952e-04 -3.144 -3.158 -0.014 0.00 + OH- 3.299e-10 3.190e-10 -9.482 -9.496 -0.015 -4.84 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 +C(-4) 1.062e-23 + CH4 1.062e-23 1.062e-23 -22.974 -22.974 0.000 32.22 +C(4) 9.645e-01 + CO2 9.638e-01 9.639e-01 -0.016 -0.016 0.000 23.93 + HCO3- 7.178e-04 6.945e-04 -3.144 -3.158 -0.014 25.89 + CO3-2 9.822e-11 8.608e-11 -10.008 -10.065 -0.057 -8.60 +H(0) 4.393e-14 + H2 2.197e-14 2.197e-14 -13.658 -13.658 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.890 -50.890 0.000 32.67 + O2 0.000e+00 0.000e+00 -51.352 -51.352 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 117 atm) - CH4(g) -20.78 -23.90 -3.11 CH4 - CO2(g) 1.88 -0.01 -1.90 CO2 Pressure 115.5 atm, phi 0.662. - H2(g) -10.71 -13.89 -3.18 H2 + CH4(g) -19.86 -22.97 -3.11 CH4 + CO2(g) 1.88 -0.02 -1.90 CO2 Pressure 115.5 atm, phi 0.662. + H2(g) -10.48 -13.66 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. - O2(g) -47.73 -50.89 -3.16 O2 + O2(g) -48.20 -51.35 -3.16 O2 Reaction step 10. @@ -6062,72 +6062,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 126.18 atmospheres (Peng-Robinson calculation) +Total pressure: 126.27 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.24e-01 liters/mole - P * Vm / RT: 0.54724 (Compressibility Factor Z) + P * Vm / RT: 0.54727 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.10 1.250e+02 0.639 7.032e+00 7.996e+00 9.643e-01 -H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02 +CO2(g) 2.10 1.251e+02 0.639 7.037e+00 8.001e+00 9.645e-01 +H2O(g) 0.07 1.171e+00 0.344 6.379e-02 7.491e-02 1.112e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.005e+00 1.004e+00 + C 1.000e+00 9.989e-01 ----------------------------Description of solution---------------------------- - pH = 3.148 Charge balance - pe = 1.963 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 669 - Density (g/cm3) = 0.99991 - Volume (L) = 1.09213 + pH = 3.149 Charge balance + pe = 2.072 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 667 + Density (g/cm3) = 0.99997 + Volume (L) = 1.09160 Activity of water = 0.983 - Ionic strength = 7.353e-04 + Ionic strength = 7.331e-04 Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.005e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.000e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 126.18 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 126.27 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 - Total H = 1.108627e+02 - Total O = 5.743891e+01 + Total H = 1.108626e+02 + Total O = 5.742912e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.353e-04 7.120e-04 -3.134 -3.148 -0.014 0.00 - OH- 3.246e-10 3.137e-10 -9.489 -9.503 -0.015 -4.87 - H2O 5.551e+01 9.829e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.768e-23 - CH4 1.768e-23 1.768e-23 -22.752 -22.752 0.000 32.22 -C(4) 1.005e+00 - CO2 1.004e+00 1.005e+00 0.002 0.002 0.000 24.22 - HCO3- 7.353e-04 7.112e-04 -3.134 -3.148 -0.014 25.81 - CO3-2 9.748e-11 8.531e-11 -10.011 -10.069 -0.058 -3.98 -H(0) 4.908e-14 - H2 2.454e-14 2.454e-14 -13.610 -13.610 0.000 28.52 + H+ 7.331e-04 7.099e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.255e-10 3.147e-10 -9.487 -9.502 -0.015 -4.87 + H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.38 +C(-4) 2.306e-24 + CH4 2.306e-24 2.307e-24 -23.637 -23.637 0.000 32.22 +C(4) 1.000e+00 + CO2 9.995e-01 9.997e-01 -0.000 -0.000 0.000 24.06 + HCO3- 7.331e-04 7.091e-04 -3.135 -3.149 -0.014 25.90 + CO3-2 9.945e-11 8.705e-11 -10.002 -10.060 -0.058 -8.48 +H(0) 2.954e-14 + H2 1.477e-14 1.477e-14 -13.831 -13.831 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.457 -51.457 0.000 32.64 + O2 0.000e+00 0.000e+00 -51.016 -51.016 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 126 atm) - CH4(g) -19.64 -22.75 -3.12 CH4 - CO2(g) 1.90 0.00 -1.90 CO2 Pressure 125.0 atm, phi 0.639. - H2(g) -10.42 -13.61 -3.19 H2 + CH4(g) -20.52 -23.64 -3.12 CH4 + CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 125.1 atm, phi 0.639. + H2(g) -10.64 -13.83 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. - O2(g) -48.30 -51.46 -3.16 O2 + O2(g) -47.86 -51.02 -3.16 O2 Reaction step 11. @@ -6153,72 +6153,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 135.92 atmospheres (Peng-Robinson calculation) +Total pressure: 136.00 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.10e-01 liters/mole - P * Vm / RT: 0.52559 (Compressibility Factor Z) + P * Vm / RT: 0.52563 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.13 1.346e+02 0.618 7.996e+00 8.965e+00 9.683e-01 -H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02 +CO2(g) 2.13 1.347e+02 0.618 8.001e+00 8.970e+00 9.685e-01 +H2O(g) 0.12 1.309e+00 0.309 7.491e-02 8.717e-02 1.226e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.037e+00 1.035e+00 + C 1.032e+00 1.030e+00 ----------------------------Description of solution---------------------------- - pH = 3.140 Charge balance - pe = 2.110 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 681 - Density (g/cm3) = 1.00081 - Volume (L) = 1.09386 + pH = 3.141 Charge balance + pe = 2.101 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 679 + Density (g/cm3) = 1.00088 + Volume (L) = 1.09332 Activity of water = 0.982 - Ionic strength = 7.492e-04 + Ionic strength = 7.470e-04 Mass of water (kg) = 9.984e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.037e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.032e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 135.92 - Electrical balance (eq) = -1.211e-09 + Pressure (atm) = 136.00 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.108382e+02 - Total O = 5.749000e+01 + Iterations = 25 + Total H = 1.108381e+02 + Total O = 5.747995e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.492e-04 7.252e-04 -3.125 -3.140 -0.014 0.00 - OH- 3.211e-10 3.103e-10 -9.493 -9.508 -0.015 -4.90 + H+ 7.470e-04 7.231e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.221e-10 3.113e-10 -9.492 -9.507 -0.015 -4.90 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37 -C(-4) 1.381e-24 - CH4 1.381e-24 1.382e-24 -23.860 -23.860 0.000 32.22 -C(4) 1.037e+00 - CO2 1.036e+00 1.037e+00 0.016 0.016 0.000 24.35 - HCO3- 7.492e-04 7.245e-04 -3.125 -3.140 -0.015 25.83 - CO3-2 9.855e-11 8.615e-11 -10.006 -10.065 -0.058 -3.90 -H(0) 2.558e-14 - H2 1.279e-14 1.279e-14 -13.893 -13.893 0.000 28.51 +C(-4) 1.601e-24 + CH4 1.601e-24 1.601e-24 -23.796 -23.796 0.000 32.22 +C(4) 1.032e+00 + CO2 1.031e+00 1.032e+00 0.013 0.013 0.000 24.19 + HCO3- 7.470e-04 7.223e-04 -3.127 -3.141 -0.015 25.92 + CO3-2 1.007e-10 8.803e-11 -9.997 -10.055 -0.058 -8.36 +H(0) 2.658e-14 + H2 1.329e-14 1.329e-14 -13.876 -13.876 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.899 -50.899 0.000 32.62 + O2 0.000e+00 0.000e+00 -50.932 -50.932 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 136 atm) - CH4(g) -20.74 -23.86 -3.12 CH4 - CO2(g) 1.92 0.02 -1.90 CO2 Pressure 134.6 atm, phi 0.618. - H2(g) -10.70 -13.89 -3.19 H2 + CH4(g) -20.67 -23.80 -3.12 CH4 + CO2(g) 1.92 0.01 -1.91 CO2 Pressure 134.7 atm, phi 0.618. + H2(g) -10.69 -13.88 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. - O2(g) -47.73 -50.90 -3.16 O2 + O2(g) -47.77 -50.93 -3.17 O2 Reaction step 12. @@ -6244,72 +6244,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 146.14 atmospheres (Peng-Robinson calculation) +Total pressure: 146.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.96e-02 liters/mole - P * Vm / RT: 0.50973 (Compressibility Factor Z) + P * Vm / RT: 0.50976 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.16 1.447e+02 0.597 8.965e+00 9.935e+00 9.704e-01 -H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02 +CO2(g) 2.16 1.448e+02 0.597 8.970e+00 9.940e+00 9.705e-01 +H2O(g) 0.17 1.464e+00 0.278 8.717e-02 1.005e-01 1.338e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.067e+00 1.065e+00 + C 1.062e+00 1.060e+00 ----------------------------Description of solution---------------------------- - pH = 3.132 Charge balance - pe = 1.971 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 693 - Density (g/cm3) = 1.00168 - Volume (L) = 1.09542 + pH = 3.133 Charge balance + pe = 2.028 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 691 + Density (g/cm3) = 1.00175 + Volume (L) = 1.09487 Activity of water = 0.982 - Ionic strength = 7.625e-04 + Ionic strength = 7.602e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.067e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.062e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 146.14 - Electrical balance (eq) = -1.211e-09 + Pressure (atm) = 146.23 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.108114e+02 - Total O = 5.753585e+01 + Iterations = 21 + Total H = 1.108113e+02 + Total O = 5.752554e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.625e-04 7.379e-04 -3.118 -3.132 -0.014 0.00 - OH- 3.182e-10 3.074e-10 -9.497 -9.512 -0.015 -4.94 - H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.36 -C(-4) 2.103e-23 - CH4 2.103e-23 2.103e-23 -22.677 -22.677 0.000 32.22 -C(4) 1.067e+00 - CO2 1.066e+00 1.066e+00 0.028 0.028 0.000 24.48 - HCO3- 7.625e-04 7.371e-04 -3.118 -3.132 -0.015 25.85 - CO3-2 9.967e-11 8.704e-11 -10.001 -10.060 -0.059 -3.81 -H(0) 4.984e-14 - H2 2.492e-14 2.492e-14 -13.603 -13.603 0.000 28.51 + H+ 7.602e-04 7.356e-04 -3.119 -3.133 -0.014 0.00 + OH- 3.192e-10 3.084e-10 -9.496 -9.511 -0.015 -4.94 + H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.36 +C(-4) 7.030e-24 + CH4 7.030e-24 7.031e-24 -23.153 -23.153 0.000 32.22 +C(4) 1.062e+00 + CO2 1.061e+00 1.061e+00 0.026 0.026 0.000 24.32 + HCO3- 7.602e-04 7.349e-04 -3.119 -3.134 -0.015 25.94 + CO3-2 1.020e-10 8.907e-11 -9.991 -10.050 -0.059 -8.23 +H(0) 3.795e-14 + H2 1.898e-14 1.898e-14 -13.722 -13.722 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.487 -51.487 0.000 32.59 + O2 0.000e+00 0.000e+00 -51.250 -51.250 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 146 atm) - CH4(g) -19.55 -22.68 -3.13 CH4 - CO2(g) 1.94 0.03 -1.91 CO2 Pressure 144.7 atm, phi 0.597. - H2(g) -10.41 -13.60 -3.20 H2 + CH4(g) -20.03 -23.15 -3.13 CH4 + CO2(g) 1.94 0.03 -1.91 CO2 Pressure 144.8 atm, phi 0.597. + H2(g) -10.53 -13.72 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. - O2(g) -48.32 -51.49 -3.17 O2 + O2(g) -48.08 -51.25 -3.17 O2 Reaction step 13. @@ -6335,72 +6335,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 157.33 atmospheres (Peng-Robinson calculation) +Total pressure: 157.41 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.07e-02 liters/mole - P * Vm / RT: 0.49969 (Compressibility Factor Z) + P * Vm / RT: 0.49971 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.19 1.557e+02 0.576 9.935e+00 1.091e+01 9.710e-01 -H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02 +CO2(g) 2.19 1.558e+02 0.576 9.940e+00 1.091e+01 9.711e-01 +H2O(g) 0.22 1.642e+00 0.250 1.005e-01 1.150e-01 1.444e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.096e+00 1.094e+00 + C 1.091e+00 1.089e+00 ----------------------------Description of solution---------------------------- - pH = 3.125 Charge balance - pe = 2.002 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 705 - Density (g/cm3) = 1.00256 - Volume (L) = 1.09689 + pH = 3.126 Charge balance + pe = 2.101 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 703 + Density (g/cm3) = 1.00262 + Volume (L) = 1.09633 Activity of water = 0.981 - Ionic strength = 7.757e-04 + Ionic strength = 7.733e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.096e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.091e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 157.33 - Electrical balance (eq) = -1.212e-09 + Pressure (atm) = 157.41 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.107826e+02 - Total O = 5.757943e+01 + Iterations = 21 + Total H = 1.107825e+02 + Total O = 5.756887e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.757e-04 7.505e-04 -3.110 -3.125 -0.014 0.00 - OH- 3.157e-10 3.049e-10 -9.501 -9.516 -0.015 -4.97 - H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.35 -C(-4) 1.370e-23 - CH4 1.370e-23 1.370e-23 -22.863 -22.863 0.000 32.22 -C(4) 1.096e+00 - CO2 1.096e+00 1.096e+00 0.040 0.040 0.000 24.62 - HCO3- 7.757e-04 7.497e-04 -3.110 -3.125 -0.015 25.87 - CO3-2 1.009e-10 8.802e-11 -9.996 -10.055 -0.059 -3.72 -H(0) 4.415e-14 - H2 2.208e-14 2.208e-14 -13.656 -13.656 0.000 28.50 + H+ 7.733e-04 7.482e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.167e-10 3.059e-10 -9.499 -9.514 -0.015 -4.97 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.35 +C(-4) 2.123e-24 + CH4 2.123e-24 2.124e-24 -23.673 -23.673 0.000 32.22 +C(4) 1.091e+00 + CO2 1.090e+00 1.091e+00 0.038 0.038 0.000 24.47 + HCO3- 7.733e-04 7.474e-04 -3.112 -3.126 -0.015 25.96 + CO3-2 1.034e-10 9.021e-11 -9.986 -10.045 -0.059 -8.09 +H(0) 2.774e-14 + H2 1.387e-14 1.387e-14 -13.858 -13.858 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.391 -51.391 0.000 32.56 + O2 0.000e+00 0.000e+00 -50.988 -50.988 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 157 atm) - CH4(g) -19.73 -22.86 -3.13 CH4 - CO2(g) 1.95 0.04 -1.91 CO2 Pressure 155.7 atm, phi 0.576. - H2(g) -10.46 -13.66 -3.20 H2 + CH4(g) -20.54 -23.67 -3.13 CH4 + CO2(g) 1.95 0.04 -1.92 CO2 Pressure 155.8 atm, phi 0.576. + H2(g) -10.66 -13.86 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. - O2(g) -48.22 -51.39 -3.18 O2 + O2(g) -47.81 -50.99 -3.18 O2 Reaction step 14. @@ -6426,72 +6426,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 169.99 atmospheres (Peng-Robinson calculation) +Total pressure: 170.07 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 8.33e-02 liters/mole + Molar volume: 8.32e-02 liters/mole P * Vm / RT: 0.49556 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.23 1.681e+02 0.555 1.091e+01 1.188e+01 9.704e-01 -H2O(g) 0.27 1.846e+00 0.224 1.149e-01 1.304e-01 1.543e-02 +CO2(g) 2.23 1.682e+02 0.555 1.091e+01 1.188e+01 9.706e-01 +H2O(g) 0.27 1.847e+00 0.224 1.150e-01 1.304e-01 1.544e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.126e+00 1.124e+00 + C 1.121e+00 1.118e+00 ----------------------------Description of solution---------------------------- - pH = 3.117 Charge balance - pe = 1.985 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 718 - Density (g/cm3) = 1.00348 - Volume (L) = 1.09835 + pH = 3.118 Charge balance + pe = 2.192 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 715 + Density (g/cm3) = 1.00355 + Volume (L) = 1.09777 Activity of water = 0.981 - Ionic strength = 7.895e-04 + Ionic strength = 7.871e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.126e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.121e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 169.99 - Electrical balance (eq) = -1.211e-09 + Pressure (atm) = 170.07 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.107517e+02 - Total O = 5.762311e+01 + Iterations = 25 + Total H = 1.107516e+02 + Total O = 5.761230e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.895e-04 7.636e-04 -3.103 -3.117 -0.014 0.00 - OH- 3.134e-10 3.027e-10 -9.504 -9.519 -0.015 -5.01 - H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.34 -C(-4) 2.159e-23 - CH4 2.159e-23 2.159e-23 -22.666 -22.666 0.000 32.22 -C(4) 1.126e+00 - CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 24.78 - HCO3- 7.895e-04 7.628e-04 -3.103 -3.118 -0.015 25.89 - CO3-2 1.023e-10 8.914e-11 -9.990 -10.050 -0.060 -3.61 -H(0) 4.874e-14 - H2 2.437e-14 2.437e-14 -13.613 -13.613 0.000 28.50 + H+ 7.871e-04 7.613e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.144e-10 3.036e-10 -9.502 -9.518 -0.015 -5.01 + H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.34 +C(-4) 4.685e-25 + CH4 4.685e-25 4.686e-25 -24.329 -24.329 0.000 32.22 +C(4) 1.121e+00 + CO2 1.120e+00 1.120e+00 0.049 0.049 0.000 24.63 + HCO3- 7.871e-04 7.605e-04 -3.104 -3.119 -0.015 25.99 + CO3-2 1.050e-10 9.151e-11 -9.979 -10.039 -0.060 -7.94 +H(0) 1.873e-14 + H2 9.366e-15 9.368e-15 -14.028 -14.028 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.488 -51.488 0.000 32.53 + O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 170 atm) - CH4(g) -19.53 -22.67 -3.14 CH4 - CO2(g) 1.97 0.05 -1.92 CO2 Pressure 168.1 atm, phi 0.555. - H2(g) -10.41 -13.61 -3.21 H2 + CH4(g) -21.19 -24.33 -3.14 CH4 + CO2(g) 1.97 0.05 -1.92 CO2 Pressure 168.2 atm, phi 0.555. + H2(g) -10.82 -14.03 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. - O2(g) -48.31 -51.49 -3.18 O2 + O2(g) -47.48 -50.66 -3.18 O2 Reaction step 15. @@ -6517,72 +6517,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 184.67 atmospheres (Peng-Robinson calculation) +Total pressure: 184.73 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.70e-02 liters/mole - P * Vm / RT: 0.49753 (Compressibility Factor Z) + Molar volume: 7.69e-02 liters/mole + P * Vm / RT: 0.49749 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.26 1.826e+02 0.532 1.188e+01 1.285e+01 9.690e-01 -H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02 +CO2(g) 2.26 1.826e+02 0.533 1.188e+01 1.285e+01 9.691e-01 +H2O(g) 0.32 2.086e+00 0.200 1.304e-01 1.468e-01 1.634e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.158e+00 1.155e+00 + C 1.152e+00 1.149e+00 ----------------------------Description of solution---------------------------- - pH = 3.109 Charge balance - pe = 1.934 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 731 - Density (g/cm3) = 1.00448 - Volume (L) = 1.09983 + pH = 3.110 Charge balance + pe = 2.112 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 729 + Density (g/cm3) = 1.00454 + Volume (L) = 1.09925 Activity of water = 0.980 - Ionic strength = 8.044e-04 + Ionic strength = 8.018e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.158e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.152e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 184.67 - Electrical balance (eq) = -1.211e-09 + Pressure (atm) = 184.73 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.107191e+02 - Total O = 5.766882e+01 + Iterations = 28 + Total H = 1.107189e+02 + Total O = 5.765773e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.044e-04 7.778e-04 -3.095 -3.109 -0.015 0.00 - OH- 3.114e-10 3.006e-10 -9.507 -9.522 -0.015 -5.05 - H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.33 -C(-4) 6.432e-23 - CH4 6.432e-23 6.433e-23 -22.192 -22.192 0.000 32.22 -C(4) 1.158e+00 - CO2 1.157e+00 1.157e+00 0.063 0.063 0.000 24.97 - HCO3- 8.044e-04 7.770e-04 -3.095 -3.110 -0.015 25.92 - CO3-2 1.039e-10 9.044e-11 -9.983 -10.044 -0.060 -3.48 -H(0) 6.299e-14 - H2 3.149e-14 3.150e-14 -13.502 -13.502 0.000 28.49 + H+ 8.018e-04 7.754e-04 -3.096 -3.110 -0.015 0.00 + OH- 3.124e-10 3.016e-10 -9.505 -9.521 -0.015 -5.05 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.33 +C(-4) 2.378e-24 + CH4 2.378e-24 2.378e-24 -23.624 -23.624 0.000 32.22 +C(4) 1.152e+00 + CO2 1.151e+00 1.152e+00 0.061 0.061 0.000 24.82 + HCO3- 8.018e-04 7.746e-04 -3.096 -3.111 -0.015 26.01 + CO3-2 1.068e-10 9.303e-11 -9.971 -10.031 -0.060 -7.77 +H(0) 2.766e-14 + H2 1.383e-14 1.383e-14 -13.859 -13.859 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.723 -51.723 0.000 32.49 + O2 0.000e+00 0.000e+00 -51.008 -51.008 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 185 atm) - CH4(g) -19.05 -22.19 -3.14 CH4 - CO2(g) 1.99 0.06 -1.92 CO2 Pressure 182.6 atm, phi 0.532. - H2(g) -10.29 -13.50 -3.21 H2 + CH4(g) -20.48 -23.62 -3.14 CH4 + CO2(g) 1.99 0.06 -1.93 CO2 Pressure 182.6 atm, phi 0.533. + H2(g) -10.65 -13.86 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. - O2(g) -48.53 -51.72 -3.19 O2 + O2(g) -47.82 -51.01 -3.19 O2 Reaction step 16. @@ -6608,72 +6608,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 201.97 atmospheres (Peng-Robinson calculation) +Total pressure: 202.03 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 7.16e-02 liters/mole - P * Vm / RT: 0.50585 (Compressibility Factor Z) + Molar volume: 7.15e-02 liters/mole + P * Vm / RT: 0.50577 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.30 1.996e+02 0.510 1.285e+01 1.381e+01 9.668e-01 -H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02 +CO2(g) 2.30 1.997e+02 0.510 1.285e+01 1.382e+01 9.669e-01 +H2O(g) 0.37 2.368e+00 0.178 1.468e-01 1.639e-01 1.711e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.191e+00 1.188e+00 + C 1.186e+00 1.182e+00 ----------------------------Description of solution---------------------------- - pH = 3.100 Charge balance - pe = 1.914 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 746 - Density (g/cm3) = 1.00558 - Volume (L) = 1.10140 + pH = 3.102 Charge balance + pe = 1.935 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 743 + Density (g/cm3) = 1.00564 + Volume (L) = 1.10080 Activity of water = 0.980 - Ionic strength = 8.208e-04 + Ionic strength = 8.181e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.191e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.186e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 201.97 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 202.03 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.106849e+02 - Total O = 5.771813e+01 + Iterations = 33 + Total H = 1.106847e+02 + Total O = 5.770674e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.208e-04 7.935e-04 -3.086 -3.100 -0.015 0.00 - OH- 3.097e-10 2.988e-10 -9.509 -9.525 -0.015 -5.11 - H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.32 -C(-4) 1.103e-22 - CH4 1.103e-22 1.103e-22 -21.958 -21.958 0.000 32.22 -C(4) 1.191e+00 - CO2 1.191e+00 1.191e+00 0.076 0.076 0.000 25.18 - HCO3- 8.208e-04 7.926e-04 -3.086 -3.101 -0.015 25.95 - CO3-2 1.058e-10 9.199e-11 -9.976 -10.036 -0.061 -3.34 -H(0) 7.075e-14 - H2 3.538e-14 3.538e-14 -13.451 -13.451 0.000 28.49 + H+ 8.181e-04 7.910e-04 -3.087 -3.102 -0.015 0.00 + OH- 3.107e-10 2.998e-10 -9.508 -9.523 -0.015 -5.11 + H2O 5.551e+01 9.798e-01 1.744 -0.009 0.000 18.32 +C(-4) 7.268e-23 + CH4 7.268e-23 7.269e-23 -22.139 -22.139 0.000 32.22 +C(4) 1.186e+00 + CO2 1.185e+00 1.185e+00 0.074 0.074 0.000 25.04 + HCO3- 8.181e-04 7.901e-04 -3.087 -3.102 -0.015 26.04 + CO3-2 1.090e-10 9.483e-11 -9.962 -10.023 -0.061 -7.56 +H(0) 6.385e-14 + H2 3.192e-14 3.193e-14 -13.496 -13.496 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.838 -51.838 0.000 32.45 + O2 0.000e+00 0.000e+00 -51.749 -51.749 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 202 atm) - CH4(g) -18.80 -21.96 -3.15 CH4 - CO2(g) 2.01 0.08 -1.93 CO2 Pressure 199.6 atm, phi 0.510. - H2(g) -10.23 -13.45 -3.22 H2 + CH4(g) -18.99 -22.14 -3.15 CH4 + CO2(g) 2.01 0.07 -1.93 CO2 Pressure 199.7 atm, phi 0.510. + H2(g) -10.28 -13.50 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. - O2(g) -48.64 -51.84 -3.20 O2 + O2(g) -48.55 -51.75 -3.20 O2 Reaction step 17. @@ -6699,72 +6699,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 222.59 atmospheres (Peng-Robinson calculation) +Total pressure: 222.62 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 6.69e-02 liters/mole - P * Vm / RT: 0.52089 (Compressibility Factor Z) + Molar volume: 6.68e-02 liters/mole + P * Vm / RT: 0.52076 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.199e+02 0.486 1.381e+01 1.478e+01 9.640e-01 -H2O(g) 0.43 2.701e+00 0.158 1.638e-01 1.815e-01 1.771e-02 +CO2(g) 2.34 2.199e+02 0.487 1.382e+01 1.478e+01 9.642e-01 +H2O(g) 0.43 2.702e+00 0.158 1.639e-01 1.816e-01 1.773e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.228e+00 1.224e+00 + C 1.222e+00 1.218e+00 ----------------------------Description of solution---------------------------- - pH = 3.091 Charge balance - pe = 1.984 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 762 - Density (g/cm3) = 1.00681 - Volume (L) = 1.10306 + pH = 3.092 Charge balance + pe = 1.863 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 760 + Density (g/cm3) = 1.00687 + Volume (L) = 1.10246 Activity of water = 0.979 - Ionic strength = 8.392e-04 + Ionic strength = 8.364e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.228e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.222e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 222.59 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 222.62 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 66 - Total H = 1.106495e+02 - Total O = 5.777239e+01 + Iterations = 68 + Total H = 1.106492e+02 + Total O = 5.776067e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.392e-04 8.110e-04 -3.076 -3.091 -0.015 0.00 - OH- 3.081e-10 2.973e-10 -9.511 -9.527 -0.016 -5.17 - H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 18.30 -C(-4) 3.615e-23 - CH4 3.615e-23 3.615e-23 -22.442 -22.442 0.000 32.22 -C(4) 1.228e+00 - CO2 1.227e+00 1.227e+00 0.089 0.089 0.000 25.43 - HCO3- 8.392e-04 8.101e-04 -3.076 -3.091 -0.015 25.99 - CO3-2 1.081e-10 9.386e-11 -9.966 -10.028 -0.061 -3.17 -H(0) 5.243e-14 - H2 2.621e-14 2.622e-14 -13.581 -13.581 0.000 28.48 + H+ 8.364e-04 8.084e-04 -3.078 -3.092 -0.015 0.00 + OH- 3.091e-10 2.983e-10 -9.510 -9.525 -0.016 -5.17 + H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.30 +C(-4) 3.250e-22 + CH4 3.250e-22 3.251e-22 -21.488 -21.488 0.000 32.22 +C(4) 1.222e+00 + CO2 1.221e+00 1.221e+00 0.087 0.087 0.000 25.30 + HCO3- 8.364e-04 8.075e-04 -3.078 -3.093 -0.015 26.08 + CO3-2 1.117e-10 9.700e-11 -9.952 -10.013 -0.061 -7.32 +H(0) 9.091e-14 + H2 4.546e-14 4.547e-14 -13.342 -13.342 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.595 -51.594 0.000 32.40 + O2 0.000e+00 0.000e+00 -52.073 -52.073 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 223 atm) - CH4(g) -19.28 -22.44 -3.16 CH4 - CO2(g) 2.03 0.09 -1.94 CO2 Pressure 219.9 atm, phi 0.486. - H2(g) -10.35 -13.58 -3.23 H2 + CH4(g) -18.33 -21.49 -3.16 CH4 + CO2(g) 2.03 0.09 -1.94 CO2 Pressure 219.9 atm, phi 0.487. + H2(g) -10.11 -13.34 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. - O2(g) -48.39 -51.59 -3.21 O2 + O2(g) -48.87 -52.07 -3.21 O2 Reaction step 18. @@ -6793,69 +6793,69 @@ Reaction 1. Total pressure: 247.29 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.27e-02 liters/mole - P * Vm / RT: 0.54314 (Compressibility Factor Z) + P * Vm / RT: 0.54294 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.39 2.442e+02 0.463 1.478e+01 1.574e+01 9.608e-01 -H2O(g) 0.49 3.098e+00 0.140 1.815e-01 1.996e-01 1.814e-02 +CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.609e-01 +H2O(g) 0.49 3.098e+00 0.140 1.816e-01 1.997e-01 1.815e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.268e+00 1.263e+00 + C 1.262e+00 1.257e+00 ----------------------------Description of solution---------------------------- - pH = 3.080 Charge balance - pe = 1.972 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 781 - Density (g/cm3) = 1.00818 - Volume (L) = 1.10485 - Activity of water = 0.978 - Ionic strength = 8.601e-04 + pH = 3.082 Charge balance + pe = 1.901 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 779 + Density (g/cm3) = 1.00824 + Volume (L) = 1.10424 + Activity of water = 0.979 + Ionic strength = 8.572e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.268e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.262e+00 Temperature (deg C) = 75.00 Pressure (atm) = 247.29 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 74 - Total H = 1.106132e+02 - Total O = 5.783273e+01 + Iterations = 76 + Total H = 1.106129e+02 + Total O = 5.782063e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.601e-04 8.309e-04 -3.065 -3.080 -0.015 0.00 - OH- 3.069e-10 2.960e-10 -9.513 -9.529 -0.016 -5.24 - H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.28 -C(-4) 5.479e-23 - CH4 5.479e-23 5.480e-23 -22.261 -22.261 0.000 32.22 -C(4) 1.268e+00 - CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 25.73 - HCO3- 8.601e-04 8.300e-04 -3.065 -3.081 -0.015 26.03 - CO3-2 1.109e-10 9.612e-11 -9.955 -10.017 -0.062 -2.97 -H(0) 5.678e-14 - H2 2.839e-14 2.839e-14 -13.547 -13.547 0.000 28.47 + H+ 8.572e-04 8.282e-04 -3.067 -3.082 -0.015 0.00 + OH- 3.080e-10 2.970e-10 -9.511 -9.527 -0.016 -5.24 + H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.28 +C(-4) 1.965e-22 + CH4 1.965e-22 1.965e-22 -21.707 -21.707 0.000 32.22 +C(4) 1.262e+00 + CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 25.60 + HCO3- 8.572e-04 8.273e-04 -3.067 -3.082 -0.015 26.13 + CO3-2 1.149e-10 9.963e-11 -9.940 -10.002 -0.062 -7.03 +H(0) 7.825e-14 + H2 3.913e-14 3.914e-14 -13.408 -13.407 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.684 -51.684 0.000 32.34 + O2 0.000e+00 0.000e+00 -51.963 -51.963 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 247 atm) - CH4(g) -19.09 -22.26 -3.18 CH4 - CO2(g) 2.05 0.10 -1.95 CO2 Pressure 244.2 atm, phi 0.463. - H2(g) -10.31 -13.55 -3.24 H2 + CH4(g) -18.53 -21.71 -3.18 CH4 + CO2(g) 2.05 0.10 -1.95 CO2 Pressure 244.2 atm, phi 0.464. + H2(g) -10.17 -13.41 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. - O2(g) -48.46 -51.68 -3.22 O2 + O2(g) -48.74 -51.96 -3.22 O2 Reaction step 19. @@ -6881,72 +6881,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 276.96 atmospheres (Peng-Robinson calculation) +Total pressure: 276.93 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.91e-02 liters/mole - P * Vm / RT: 0.57321 (Compressibility Factor Z) + P * Vm / RT: 0.57294 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.669e+01 9.572e-01 -H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02 +CO2(g) 2.44 2.734e+02 0.441 1.574e+01 1.670e+01 9.574e-01 +H2O(g) 0.55 3.570e+00 0.123 1.997e-01 2.181e-01 1.836e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.311e+00 1.306e+00 + C 1.305e+00 1.300e+00 ----------------------------Description of solution---------------------------- - pH = 3.069 Charge balance - pe = 2.144 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 803 - Density (g/cm3) = 1.00973 - Volume (L) = 1.10678 + pH = 3.070 Charge balance + pe = 1.928 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 800 + Density (g/cm3) = 1.00978 + Volume (L) = 1.10615 Activity of water = 0.978 - Ionic strength = 8.841e-04 + Ionic strength = 8.811e-04 Mass of water (kg) = 9.961e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.311e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.305e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 276.96 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 276.93 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 82 - Total H = 1.105765e+02 - Total O = 5.790002e+01 + Iterations = 84 + Total H = 1.105762e+02 + Total O = 5.788748e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.841e-04 8.538e-04 -3.054 -3.069 -0.015 0.00 - OH- 3.062e-10 2.952e-10 -9.514 -9.530 -0.016 -5.33 - H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.26 -C(-4) 2.855e-24 - CH4 2.855e-24 2.856e-24 -23.544 -23.544 0.000 32.22 -C(4) 1.311e+00 - CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 26.08 - HCO3- 8.841e-04 8.528e-04 -3.054 -3.069 -0.016 26.08 - CO3-2 1.142e-10 9.888e-11 -9.942 -10.005 -0.063 -2.73 -H(0) 2.638e-14 - H2 1.319e-14 1.319e-14 -13.880 -13.880 0.000 28.45 + H+ 8.811e-04 8.509e-04 -3.055 -3.070 -0.015 0.00 + OH- 3.072e-10 2.962e-10 -9.513 -9.528 -0.016 -5.33 + H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.26 +C(-4) 1.464e-22 + CH4 1.464e-22 1.464e-22 -21.834 -21.834 0.000 32.22 +C(4) 1.305e+00 + CO2 1.304e+00 1.304e+00 0.115 0.115 0.000 25.96 + HCO3- 8.811e-04 8.499e-04 -3.055 -3.071 -0.016 26.18 + CO3-2 1.188e-10 1.028e-10 -9.925 -9.988 -0.063 -6.70 +H(0) 7.070e-14 + H2 3.535e-14 3.536e-14 -13.452 -13.452 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.042 -51.042 0.000 32.27 + O2 0.000e+00 0.000e+00 -51.899 -51.899 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 277 atm) - CH4(g) -20.35 -23.54 -3.19 CH4 - CO2(g) 2.08 0.12 -1.96 CO2 Pressure 273.4 atm, phi 0.441. - H2(g) -10.63 -13.88 -3.25 H2 + CH4(g) -18.64 -21.83 -3.19 CH4 + CO2(g) 2.08 0.12 -1.97 CO2 Pressure 273.4 atm, phi 0.441. + H2(g) -10.20 -13.45 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. - O2(g) -47.81 -51.04 -3.23 O2 + O2(g) -48.67 -51.90 -3.23 O2 Reaction step 20. @@ -6972,72 +6972,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 312.64 atmospheres (Peng-Robinson calculation) +Total pressure: 312.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.59e-02 liters/mole - P * Vm / RT: 0.61190 (Compressibility Factor Z) + P * Vm / RT: 0.61153 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.49 3.085e+02 0.420 1.669e+01 1.765e+01 9.535e-01 -H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02 +CO2(g) 2.49 3.084e+02 0.421 1.670e+01 1.765e+01 9.537e-01 +H2O(g) 0.62 4.131e+00 0.109 2.181e-01 2.364e-01 1.832e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.358e+00 1.352e+00 + C 1.352e+00 1.346e+00 ----------------------------Description of solution---------------------------- - pH = 3.055 Charge balance - pe = 2.006 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 828 - Density (g/cm3) = 1.01146 - Volume (L) = 1.10884 + pH = 3.057 Charge balance + pe = 1.870 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 825 + Density (g/cm3) = 1.01150 + Volume (L) = 1.10820 Activity of water = 0.977 - Ionic strength = 9.118e-04 + Ionic strength = 9.086e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.358e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.352e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 312.64 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 312.56 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 - Total H = 1.105399e+02 - Total O = 5.797480e+01 + Iterations = 92 + Total H = 1.105396e+02 + Total O = 5.796174e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.118e-04 8.802e-04 -3.040 -3.055 -0.015 0.00 - OH- 3.060e-10 2.949e-10 -9.514 -9.530 -0.016 -5.43 - H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.23 -C(-4) 4.545e-23 - CH4 4.545e-23 4.546e-23 -22.342 -22.342 0.000 32.22 -C(4) 1.358e+00 - CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 26.49 - HCO3- 9.118e-04 8.791e-04 -3.040 -3.056 -0.016 26.15 - CO3-2 1.183e-10 1.023e-10 -9.927 -9.990 -0.063 -2.46 -H(0) 5.100e-14 - H2 2.550e-14 2.550e-14 -13.593 -13.593 0.000 28.44 + H+ 9.086e-04 8.771e-04 -3.042 -3.057 -0.015 0.00 + OH- 3.071e-10 2.959e-10 -9.513 -9.529 -0.016 -5.43 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.23 +C(-4) 5.449e-22 + CH4 5.449e-22 5.450e-22 -21.264 -21.264 0.000 32.22 +C(4) 1.352e+00 + CO2 1.351e+00 1.351e+00 0.131 0.131 0.000 26.37 + HCO3- 9.086e-04 8.760e-04 -3.042 -3.057 -0.016 26.24 + CO3-2 1.235e-10 1.067e-10 -9.908 -9.972 -0.063 -6.30 +H(0) 9.505e-14 + H2 4.753e-14 4.754e-14 -13.323 -13.323 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.644 -51.644 0.000 32.18 + O2 0.000e+00 0.000e+00 -52.185 -52.185 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 313 atm) - CH4(g) -19.14 -22.34 -3.21 CH4 - CO2(g) 2.11 0.13 -1.98 CO2 Pressure 308.5 atm, phi 0.420. - H2(g) -10.33 -13.59 -3.27 H2 + CH4(g) -18.06 -21.26 -3.21 CH4 + CO2(g) 2.11 0.13 -1.98 CO2 Pressure 308.4 atm, phi 0.421. + H2(g) -10.06 -13.32 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. - O2(g) -48.39 -51.64 -3.25 O2 + O2(g) -48.93 -52.18 -3.25 O2 Reaction step 21. @@ -7070,72 +7070,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 355.56 atmospheres (Peng-Robinson calculation) +Total pressure: 355.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.30e-02 liters/mole - P * Vm / RT: 0.66019 (Compressibility Factor Z) + P * Vm / RT: 0.65971 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.55 3.508e+02 0.401 1.765e+01 1.860e+01 9.499e-01 -H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02 +CO2(g) 2.54 3.506e+02 0.402 1.765e+01 1.860e+01 9.501e-01 +H2O(g) 0.68 4.795e+00 0.096 2.364e-01 2.544e-01 1.798e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.409e+00 1.403e+00 + C 1.402e+00 1.396e+00 ----------------------------Description of solution---------------------------- - pH = 3.041 Charge balance - pe = 12.699 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 857 - Density (g/cm3) = 1.01340 - Volume (L) = 1.11100 + pH = 3.042 Charge balance + pe = 1.946 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 854 + Density (g/cm3) = 1.01343 + Volume (L) = 1.11035 Activity of water = 0.976 - Ionic strength = 9.440e-04 + Ionic strength = 9.405e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.409e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.402e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 355.56 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 355.43 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.105040e+02 - Total O = 5.805714e+01 + Iterations = 15 + Total H = 1.105036e+02 + Total O = 5.804347e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.440e-04 9.108e-04 -3.025 -3.041 -0.016 0.00 - OH- 3.066e-10 2.953e-10 -9.513 -9.530 -0.016 -5.54 - H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.20 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.776 -107.776 0.000 32.22 -C(4) 1.409e+00 - CO2 1.408e+00 1.408e+00 0.149 0.149 0.000 26.97 - HCO3- 9.440e-04 9.097e-04 -3.025 -3.041 -0.016 26.22 - CO3-2 1.234e-10 1.064e-10 -9.909 -9.973 -0.064 -2.13 -H(0) 2.151e-35 - H2 1.076e-35 1.076e-35 -34.968 -34.968 0.000 28.42 -O(0) 2.355e-09 - O2 1.178e-09 1.178e-09 -8.929 -8.929 0.000 32.08 + H+ 9.405e-04 9.075e-04 -3.027 -3.042 -0.016 0.00 + OH- 3.077e-10 2.964e-10 -9.512 -9.528 -0.016 -5.54 + H2O 5.551e+01 9.761e-01 1.744 -0.010 0.000 18.20 +C(-4) 1.713e-22 + CH4 1.713e-22 1.713e-22 -21.766 -21.766 0.000 32.22 +C(4) 1.402e+00 + CO2 1.401e+00 1.402e+00 0.147 0.147 0.000 26.87 + HCO3- 9.405e-04 9.064e-04 -3.027 -3.043 -0.016 26.31 + CO3-2 1.293e-10 1.115e-10 -9.888 -9.953 -0.064 -5.83 +H(0) 6.852e-14 + H2 3.426e-14 3.427e-14 -13.465 -13.465 0.000 28.42 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.935 -51.935 0.000 32.08 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 356 atm) + Phase SI log IAP log K(348 K, 355 atm) - CH4(g) -104.55 -107.78 -3.23 CH4 - CO2(g) 2.15 0.15 -2.00 CO2 Pressure 350.8 atm, phi 0.401. - H2(g) -31.68 -34.97 -3.29 H2 + CH4(g) -18.54 -21.77 -3.23 CH4 + CO2(g) 2.15 0.15 -2.00 CO2 Pressure 350.6 atm, phi 0.402. + H2(g) -10.18 -13.47 -3.29 H2 H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. - O2(g) -5.66 -8.93 -3.27 O2 + O2(g) -48.66 -51.94 -3.27 O2 Reaction step 22. @@ -7161,72 +7161,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 407.24 atmospheres (Peng-Robinson calculation) +Total pressure: 407.04 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 5.05e-02 liters/mole - P * Vm / RT: 0.71936 (Compressibility Factor Z) + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 0.71874 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.60 4.017e+02 0.385 1.860e+01 1.954e+01 9.467e-01 -H2O(g) 0.75 5.580e+00 0.085 2.542e-01 2.715e-01 1.729e-02 +CO2(g) 2.60 4.015e+02 0.385 1.860e+01 1.955e+01 9.471e-01 +H2O(g) 0.75 5.580e+00 0.085 2.544e-01 2.717e-01 1.732e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.463e+00 1.456e+00 + C 1.456e+00 1.449e+00 ----------------------------Description of solution---------------------------- - pH = 3.024 Charge balance - pe = 12.715 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 891 - Density (g/cm3) = 1.01555 - Volume (L) = 1.11322 + pH = 3.025 Charge balance + pe = 1.989 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 887 + Density (g/cm3) = 1.01556 + Volume (L) = 1.11255 Activity of water = 0.975 - Ionic strength = 9.817e-04 + Ionic strength = 9.779e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.463e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.456e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 407.24 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 407.04 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.104694e+02 - Total O = 5.814642e+01 + Iterations = 53 + Total H = 1.104690e+02 + Total O = 5.813201e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.817e-04 9.466e-04 -3.008 -3.024 -0.016 0.00 - OH- 3.083e-10 2.967e-10 -9.511 -9.528 -0.017 -5.68 - H2O 5.551e+01 9.751e-01 1.744 -0.011 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.782 -107.782 0.000 32.22 -C(4) 1.463e+00 - CO2 1.462e+00 1.462e+00 0.165 0.165 0.000 27.53 - HCO3- 9.817e-04 9.454e-04 -3.008 -3.024 -0.016 26.31 - CO3-2 1.296e-10 1.115e-10 -9.887 -9.953 -0.065 -1.74 -H(0) 2.050e-35 - H2 1.025e-35 1.025e-35 -34.989 -34.989 0.000 28.40 -O(0) 2.356e-09 - O2 1.178e-09 1.178e-09 -8.929 -8.929 0.000 31.97 + H+ 9.779e-04 9.431e-04 -3.010 -3.025 -0.016 0.00 + OH- 3.094e-10 2.978e-10 -9.509 -9.526 -0.017 -5.68 + H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 18.16 +C(-4) 1.040e-22 + CH4 1.040e-22 1.040e-22 -21.983 -21.983 0.000 32.22 +C(4) 1.456e+00 + CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 27.44 + HCO3- 9.779e-04 9.419e-04 -3.010 -3.026 -0.016 26.39 + CO3-2 1.364e-10 1.174e-10 -9.865 -9.930 -0.065 -5.28 +H(0) 5.786e-14 + H2 2.893e-14 2.894e-14 -13.539 -13.539 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.830 -51.830 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 407 atm) - CH4(g) -104.53 -107.78 -3.25 CH4 - CO2(g) 2.19 0.17 -2.02 CO2 Pressure 401.7 atm, phi 0.385. - H2(g) -31.68 -34.99 -3.31 H2 + CH4(g) -18.73 -21.98 -3.25 CH4 + CO2(g) 2.19 0.16 -2.03 CO2 Pressure 401.5 atm, phi 0.385. + H2(g) -10.23 -13.54 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. - O2(g) -5.63 -8.93 -3.30 O2 + O2(g) -48.53 -51.83 -3.30 O2 Reaction step 23. @@ -7252,72 +7252,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 469.52 atmospheres (Peng-Robinson calculation) +Total pressure: 469.24 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.81e-02 liters/mole - P * Vm / RT: 0.79102 (Compressibility Factor Z) + P * Vm / RT: 0.79025 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.67 4.630e+02 0.372 1.954e+01 2.049e+01 9.446e-01 -H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02 +CO2(g) 2.67 4.627e+02 0.373 1.955e+01 2.050e+01 9.450e-01 +H2O(g) 0.81 6.503e+00 0.076 2.717e-01 2.880e-01 1.631e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.519e+00 1.511e+00 + C 1.512e+00 1.504e+00 ----------------------------Description of solution---------------------------- - pH = 3.005 Charge balance - pe = 12.734 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 931 - Density (g/cm3) = 1.01793 - Volume (L) = 1.11539 + pH = 3.007 Charge balance + pe = 0.852 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 927 + Density (g/cm3) = 1.01792 + Volume (L) = 1.11471 Activity of water = 0.974 - Ionic strength = 1.026e-03 + Ionic strength = 1.022e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.519e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.512e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 469.52 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 469.24 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 - Total H = 1.104369e+02 - Total O = 5.824097e+01 + Total H = 1.104363e+02 + Total O = 5.822563e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.026e-03 9.888e-04 -2.989 -3.005 -0.016 0.00 - OH- 3.113e-10 2.994e-10 -9.507 -9.524 -0.017 -5.83 - H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.792 -107.792 0.000 32.22 -C(4) 1.519e+00 - CO2 1.518e+00 1.519e+00 0.181 0.181 0.000 28.18 - HCO3- 1.026e-03 9.875e-04 -2.989 -3.005 -0.017 26.41 - CO3-2 1.374e-10 1.179e-10 -9.862 -9.929 -0.067 -1.30 -H(0) 1.935e-35 - H2 9.677e-36 9.679e-36 -35.014 -35.014 0.000 28.38 -O(0) 2.356e-09 - O2 1.178e-09 1.179e-09 -8.929 -8.929 0.000 31.84 + H+ 1.022e-03 9.850e-04 -2.991 -3.007 -0.016 0.00 + OH- 3.125e-10 3.006e-10 -9.505 -9.522 -0.017 -5.83 + H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 18.11 +C(-4) 1.740e-13 + CH4 1.740e-13 1.740e-13 -12.760 -12.759 0.000 32.22 +C(4) 1.512e+00 + CO2 1.511e+00 1.511e+00 0.179 0.179 0.000 28.10 + HCO3- 1.022e-03 9.837e-04 -2.991 -3.007 -0.017 26.49 + CO3-2 1.452e-10 1.247e-10 -9.838 -9.904 -0.066 -4.63 +H(0) 1.111e-11 + H2 5.554e-12 5.555e-12 -11.255 -11.255 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.446 -56.446 0.000 31.84 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 470 atm) + Phase SI log IAP log K(348 K, 469 atm) - CH4(g) -104.51 -107.79 -3.28 CH4 - CO2(g) 2.24 0.18 -2.06 CO2 Pressure 463.0 atm, phi 0.372. - H2(g) -31.68 -35.01 -3.33 H2 + CH4(g) -9.48 -12.76 -3.28 CH4 + CO2(g) 2.24 0.18 -2.06 CO2 Pressure 462.7 atm, phi 0.373. + H2(g) -7.92 -11.26 -3.33 H2 H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. - O2(g) -5.60 -8.93 -3.32 O2 + O2(g) -53.12 -56.45 -3.32 O2 Reaction step 24. @@ -7343,72 +7343,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 544.80 atmospheres (Peng-Robinson calculation) +Total pressure: 544.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.60e-02 liters/mole - P * Vm / RT: 0.87735 (Compressibility Factor Z) + P * Vm / RT: 0.87640 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.73 5.372e+02 0.364 2.049e+01 2.143e+01 9.443e-01 -H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02 +CO2(g) 2.73 5.368e+02 0.364 2.050e+01 2.144e+01 9.449e-01 +H2O(g) 0.88 7.585e+00 0.068 2.880e-01 3.029e-01 1.490e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.576e+00 1.567e+00 + C 1.567e+00 1.559e+00 ----------------------------Description of solution---------------------------- - pH = 2.983 Charge balance - pe = 12.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 978 - Density (g/cm3) = 1.02055 - Volume (L) = 1.11734 + pH = 2.985 Charge balance + pe = 0.862 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 974 + Density (g/cm3) = 1.02052 + Volume (L) = 1.11663 Activity of water = 0.973 - Ionic strength = 1.079e-03 + Ionic strength = 1.074e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.576e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.567e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 544.80 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 544.43 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.104072e+02 - Total O = 5.833750e+01 + Iterations = 20 + Total H = 1.104065e+02 + Total O = 5.832097e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.079e-03 1.039e-03 -2.967 -2.983 -0.016 0.00 - OH- 3.163e-10 3.039e-10 -9.500 -9.517 -0.017 -6.01 - H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.06 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.805 -107.805 0.000 32.22 -C(4) 1.576e+00 - CO2 1.574e+00 1.575e+00 0.197 0.197 0.000 28.93 - HCO3- 1.079e-03 1.038e-03 -2.967 -2.984 -0.017 26.52 - CO3-2 1.471e-10 1.258e-10 -9.832 -9.900 -0.068 -0.77 -H(0) 1.806e-35 - H2 9.029e-36 9.032e-36 -35.044 -35.044 0.000 28.36 -O(0) 2.357e-09 - O2 1.179e-09 1.179e-09 -8.929 -8.929 0.000 31.68 + H+ 1.074e-03 1.035e-03 -2.969 -2.985 -0.016 0.00 + OH- 3.175e-10 3.051e-10 -9.498 -9.516 -0.017 -6.01 + H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 18.06 +C(-4) 2.058e-13 + CH4 2.058e-13 2.059e-13 -12.687 -12.686 0.000 32.22 +C(4) 1.567e+00 + CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 28.87 + HCO3- 1.074e-03 1.033e-03 -2.969 -2.986 -0.017 26.61 + CO3-2 1.562e-10 1.337e-10 -9.806 -9.874 -0.068 -3.89 +H(0) 1.089e-11 + H2 5.447e-12 5.449e-12 -11.264 -11.264 0.000 28.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.489 -56.489 0.000 31.68 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 545 atm) + Phase SI log IAP log K(348 K, 544 atm) - CH4(g) -104.48 -107.81 -3.32 CH4 - CO2(g) 2.29 0.20 -2.09 CO2 Pressure 537.2 atm, phi 0.364. - H2(g) -31.68 -35.04 -3.37 H2 + CH4(g) -9.37 -12.69 -3.32 CH4 + CO2(g) 2.29 0.19 -2.10 CO2 Pressure 536.8 atm, phi 0.364. + H2(g) -7.90 -11.26 -3.37 H2 H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. - O2(g) -5.57 -8.93 -3.36 O2 + O2(g) -53.13 -56.49 -3.36 O2 Reaction step 25. @@ -7434,72 +7434,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 636.28 atmospheres (Peng-Robinson calculation) +Total pressure: 635.80 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.41e-02 liters/mole - P * Vm / RT: 0.98131 (Compressibility Factor Z) + Molar volume: 4.40e-02 liters/mole + P * Vm / RT: 0.98018 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.80 6.274e+02 0.360 2.143e+01 2.238e+01 9.471e-01 -H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02 +CO2(g) 2.80 6.270e+02 0.360 2.144e+01 2.239e+01 9.478e-01 +H2O(g) 0.95 8.849e+00 0.062 3.029e-01 3.160e-01 1.305e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.629e+00 1.620e+00 + C 1.620e+00 1.611e+00 ----------------------------Description of solution---------------------------- - pH = 2.959 Charge balance - pe = 12.777 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1035 - Density (g/cm3) = 1.02342 - Volume (L) = 1.11879 + pH = 2.961 Charge balance + pe = 0.873 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1031 + Density (g/cm3) = 1.02336 + Volume (L) = 1.11804 Activity of water = 0.972 - Ionic strength = 1.142e-03 + Ionic strength = 1.137e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.629e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.620e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 636.28 - Electrical balance (eq) = -1.205e-09 + Pressure (atm) = 635.80 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 - Total H = 1.103812e+02 - Total O = 5.843032e+01 + Total H = 1.103805e+02 + Total O = 5.841224e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.142e-03 1.099e-03 -2.942 -2.959 -0.017 0.00 - OH- 3.239e-10 3.109e-10 -9.490 -9.507 -0.018 -6.21 - H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.99 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.824 -107.824 0.000 32.22 -C(4) 1.629e+00 - CO2 1.628e+00 1.628e+00 0.212 0.212 0.000 29.79 - HCO3- 1.142e-03 1.098e-03 -2.942 -2.960 -0.017 26.66 - CO3-2 1.594e-10 1.359e-10 -9.797 -9.867 -0.069 -0.17 -H(0) 1.661e-35 - H2 8.305e-36 8.307e-36 -35.081 -35.081 0.000 28.33 -O(0) 2.358e-09 - O2 1.179e-09 1.179e-09 -8.929 -8.928 0.000 31.51 + H+ 1.137e-03 1.095e-03 -2.944 -2.961 -0.017 0.00 + OH- 3.252e-10 3.122e-10 -9.488 -9.506 -0.018 -6.21 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 17.99 +C(-4) 2.445e-13 + CH4 2.445e-13 2.446e-13 -12.612 -12.612 0.000 32.22 +C(4) 1.620e+00 + CO2 1.619e+00 1.620e+00 0.209 0.209 0.000 29.75 + HCO3- 1.137e-03 1.093e-03 -2.944 -2.961 -0.017 26.74 + CO3-2 1.700e-10 1.450e-10 -9.770 -9.839 -0.069 -3.01 +H(0) 1.057e-11 + H2 5.287e-12 5.289e-12 -11.277 -11.277 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.536 -56.536 0.000 31.51 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 636 atm) - CH4(g) -104.46 -107.82 -3.37 CH4 - CO2(g) 2.35 0.21 -2.14 CO2 Pressure 627.4 atm, phi 0.360. - H2(g) -31.67 -35.08 -3.41 H2 + CH4(g) -9.25 -12.61 -3.37 CH4 + CO2(g) 2.35 0.21 -2.14 CO2 Pressure 627.0 atm, phi 0.360. + H2(g) -7.87 -11.28 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. - O2(g) -5.53 -8.93 -3.40 O2 + O2(g) -53.13 -56.54 -3.40 O2 Reaction step 26. @@ -7525,72 +7525,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 748.40 atmospheres (Peng-Robinson calculation) +Total pressure: 747.83 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.23e-02 liters/mole - P * Vm / RT: 1.10714 (Compressibility Factor Z) + Molar volume: 4.22e-02 liters/mole + P * Vm / RT: 1.10582 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.87 7.381e+02 0.363 2.238e+01 2.333e+01 9.548e-01 -H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02 +CO2(g) 2.87 7.375e+02 0.363 2.239e+01 2.334e+01 9.558e-01 +H2O(g) 1.01 1.032e+01 0.057 3.160e-01 3.267e-01 1.068e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.675e+00 1.665e+00 + C 1.665e+00 1.655e+00 ----------------------------Description of solution---------------------------- - pH = 2.931 Charge balance - pe = 12.803 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1105 - Density (g/cm3) = 1.02658 - Volume (L) = 1.11926 + pH = 2.933 Charge balance + pe = 0.789 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1100 + Density (g/cm3) = 1.02648 + Volume (L) = 1.11846 Activity of water = 0.972 - Ionic strength = 1.220e-03 + Ionic strength = 1.214e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.212e-09 - Total CO2 (mol/kg) = 1.675e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.665e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 748.40 - Electrical balance (eq) = -1.205e-09 + Pressure (atm) = 747.83 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 - Total H = 1.103599e+02 - Total O = 5.851008e+01 + Total H = 1.103591e+02 + Total O = 5.848994e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.220e-03 1.173e-03 -2.914 -2.931 -0.017 0.00 - OH- 3.352e-10 3.215e-10 -9.475 -9.493 -0.018 -6.44 - H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.91 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.849 -107.848 0.000 32.22 -C(4) 1.675e+00 - CO2 1.674e+00 1.674e+00 0.224 0.224 0.000 30.79 - HCO3- 1.220e-03 1.171e-03 -2.914 -2.931 -0.018 26.82 - CO3-2 1.753e-10 1.488e-10 -9.756 -9.827 -0.071 0.53 -H(0) 1.500e-35 - H2 7.502e-36 7.504e-36 -35.125 -35.125 0.000 28.29 -O(0) 2.358e-09 - O2 1.179e-09 1.179e-09 -8.928 -8.928 0.000 31.30 + H+ 1.214e-03 1.168e-03 -2.916 -2.933 -0.017 0.00 + OH- 3.366e-10 3.228e-10 -9.473 -9.491 -0.018 -6.44 + H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.92 +C(-4) 1.776e-12 + CH4 1.776e-12 1.776e-12 -11.751 -11.751 0.000 32.22 +C(4) 1.665e+00 + CO2 1.664e+00 1.664e+00 0.221 0.221 0.000 30.76 + HCO3- 1.214e-03 1.166e-03 -2.916 -2.933 -0.018 26.90 + CO3-2 1.876e-10 1.593e-10 -9.727 -9.798 -0.071 -2.00 +H(0) 1.591e-11 + H2 7.954e-12 7.956e-12 -11.099 -11.099 0.000 28.29 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.979 -56.979 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 748 atm) - CH4(g) -104.43 -107.85 -3.42 CH4 - CO2(g) 2.43 0.22 -2.20 CO2 Pressure 738.1 atm, phi 0.363. - H2(g) -31.67 -35.12 -3.45 H2 + CH4(g) -8.33 -11.75 -3.42 CH4 + CO2(g) 2.43 0.22 -2.21 CO2 Pressure 737.5 atm, phi 0.363. + H2(g) -7.65 -11.10 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. - O2(g) -5.47 -8.93 -3.45 O2 + O2(g) -53.53 -56.98 -3.45 O2 Reaction step 27. @@ -7616,72 +7616,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 887.80 atmospheres (Peng-Robinson calculation) +Total pressure: 887.17 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.06e-02 liters/mole - P * Vm / RT: 1.26122 (Compressibility Factor Z) + P * Vm / RT: 1.25973 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.94 8.758e+02 0.375 2.333e+01 2.431e+01 9.704e-01 -H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03 +CO2(g) 2.94 8.751e+02 0.375 2.334e+01 2.432e+01 9.718e-01 +H2O(g) 1.08 1.203e+01 0.053 3.267e-01 3.344e-01 7.694e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.705e+00 1.695e+00 + C 1.694e+00 1.683e+00 ----------------------------Description of solution---------------------------- - pH = 2.898 Charge balance - pe = 12.834 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1192 - Density (g/cm3) = 1.03007 - Volume (L) = 1.11800 + pH = 2.900 Charge balance + pe = 0.810 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1187 + Density (g/cm3) = 1.02993 + Volume (L) = 1.11713 Activity of water = 0.971 - Ionic strength = 1.317e-03 + Ionic strength = 1.311e-03 Mass of water (kg) = 9.940e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.705e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.694e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 887.80 - Electrical balance (eq) = -1.204e-09 + Pressure (atm) = 887.17 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.103446e+02 - Total O = 5.856166e+01 + Iterations = 31 + Total H = 1.103437e+02 + Total O = 5.853871e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.317e-03 1.265e-03 -2.880 -2.898 -0.018 0.00 - OH- 3.522e-10 3.373e-10 -9.453 -9.472 -0.019 -6.70 - H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.82 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.882 -107.882 0.000 32.22 -C(4) 1.705e+00 - CO2 1.704e+00 1.704e+00 0.231 0.232 0.000 31.94 - HCO3- 1.317e-03 1.263e-03 -2.880 -2.899 -0.018 27.01 - CO3-2 1.964e-10 1.659e-10 -9.707 -9.780 -0.073 1.35 -H(0) 1.323e-35 - H2 6.616e-36 6.618e-36 -35.179 -35.179 0.000 28.25 -O(0) 2.358e-09 - O2 1.179e-09 1.180e-09 -8.928 -8.928 0.000 31.07 + H+ 1.311e-03 1.259e-03 -2.882 -2.900 -0.018 0.00 + OH- 3.537e-10 3.388e-10 -9.451 -9.470 -0.019 -6.70 + H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.82 +C(-4) 1.939e-12 + CH4 1.939e-12 1.939e-12 -11.712 -11.712 0.000 32.22 +C(4) 1.694e+00 + CO2 1.692e+00 1.693e+00 0.228 0.229 0.000 31.93 + HCO3- 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 27.09 + CO3-2 2.104e-10 1.778e-10 -9.677 -9.750 -0.073 -0.82 +H(0) 1.462e-11 + H2 7.310e-12 7.312e-12 -11.136 -11.136 0.000 28.25 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.014 -57.014 0.000 31.07 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 888 atm) + Phase SI log IAP log K(348 K, 887 atm) - CH4(g) -104.39 -107.88 -3.49 CH4 - CO2(g) 2.52 0.23 -2.29 CO2 Pressure 875.8 atm, phi 0.375. - H2(g) -31.67 -35.18 -3.51 H2 + CH4(g) -8.22 -11.71 -3.49 CH4 + CO2(g) 2.52 0.23 -2.29 CO2 Pressure 875.1 atm, phi 0.375. + H2(g) -7.62 -11.14 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. - O2(g) -5.41 -8.93 -3.52 O2 + O2(g) -53.50 -57.01 -3.52 O2 Reaction step 28. @@ -7707,72 +7707,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1064.99 atmospheres (Peng-Robinson calculation) +Total pressure: 1064.40 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.90e-02 liters/mole - P * Vm / RT: 1.45380 (Compressibility Factor Z) + P * Vm / RT: 1.45222 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.02 1.051e+03 0.401 2.431e+01 2.530e+01 9.986e-01 -H2O(g) 1.15 1.403e+01 0.051 3.339e-01 3.377e-01 3.793e-03 +CO2(g) 3.02 1.050e+03 0.401 2.432e+01 2.532e+01 1.001e+00 +H2O(g) 1.15 1.403e+01 0.051 3.344e-01 3.382e-01 3.853e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.706e+00 1.696e+00 + C 1.693e+00 1.683e+00 ----------------------------Description of solution---------------------------- - pH = 2.859 Charge balance - pe = 12.869 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1305 - Density (g/cm3) = 1.03404 - Volume (L) = 1.11377 + pH = 2.861 Charge balance + pe = 0.835 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1298 + Density (g/cm3) = 1.03385 + Volume (L) = 1.11278 Activity of water = 0.971 - Ionic strength = 1.443e-03 + Ionic strength = 1.435e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.211e-09 - Total CO2 (mol/kg) = 1.706e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.693e+00 Temperature (deg C) = 75.00 - Pressure (atm) = 1064.99 - Electrical balance (eq) = -1.203e-09 + Pressure (atm) = 1064.40 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 - Total H = 1.103371e+02 - Total O = 5.856063e+01 + Total H = 1.103360e+02 + Total O = 5.853380e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.443e-03 1.383e-03 -2.841 -2.859 -0.018 0.00 - OH- 3.781e-10 3.616e-10 -9.422 -9.442 -0.019 -7.01 - H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.71 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.927 -107.927 0.000 32.22 -C(4) 1.706e+00 - CO2 1.705e+00 1.706e+00 0.232 0.232 0.000 33.27 - HCO3- 1.443e-03 1.381e-03 -2.841 -2.860 -0.019 27.23 - CO3-2 2.252e-10 1.892e-10 -9.647 -9.723 -0.076 2.32 -H(0) 1.129e-35 - H2 5.646e-36 5.648e-36 -35.248 -35.248 0.000 28.21 -O(0) 2.359e-09 - O2 1.179e-09 1.180e-09 -8.928 -8.928 0.000 30.79 + H+ 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 0.00 + OH- 3.798e-10 3.633e-10 -9.420 -9.440 -0.019 -7.00 + H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 17.71 +C(-4) 2.126e-12 + CH4 2.126e-12 2.126e-12 -11.672 -11.672 0.000 32.22 +C(4) 1.693e+00 + CO2 1.692e+00 1.692e+00 0.228 0.228 0.000 33.29 + HCO3- 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 27.30 + CO3-2 2.408e-10 2.023e-10 -9.618 -9.694 -0.076 0.57 +H(0) 1.310e-11 + H2 6.552e-12 6.554e-12 -11.184 -11.184 0.000 28.21 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.057 -57.057 0.000 30.79 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(348 K, 1065 atm) + Phase SI log IAP log K(348 K, 1064 atm) - CH4(g) -104.35 -107.93 -3.58 CH4 - CO2(g) 2.62 0.23 -2.39 CO2 Pressure 1051.0 atm, phi 0.401. - H2(g) -31.66 -35.25 -3.59 H2 + CH4(g) -8.10 -11.67 -3.58 CH4 + CO2(g) 2.62 0.23 -2.40 CO2 Pressure 1050.4 atm, phi 0.401. + H2(g) -7.59 -11.18 -3.59 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. - O2(g) -5.33 -8.93 -3.60 O2 + O2(g) -53.46 -57.06 -3.60 O2 ------------------ @@ -7907,69 +7907,69 @@ Reaction 1. Total pressure: 23.30 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.23e+00 liters/mole - P * Vm / RT: 0.93389 (Compressibility Factor Z) + P * Vm / RT: 0.93392 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.749e-01 7.749e-01 +CO2(g) 1.35 2.216e+01 0.939 0.000e+00 7.751e-01 7.751e-01 H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.253e-01 2.251e-01 + C 2.251e-01 2.249e-01 ----------------------------Description of solution---------------------------- pH = 3.536 Charge balance - pe = 9.305 Adjusted to redox equilibrium + pe = 9.296 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 365 - Density (g/cm3) = 0.96456 - Volume (L) = 1.05771 + Density (g/cm3) = 0.96452 + Volume (L) = 1.05774 Activity of water = 0.996 - Ionic strength = 2.980e-04 + Ionic strength = 2.979e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 2.253e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 2.251e-01 Temperature (deg C) = 100.00 Pressure (atm) = 23.30 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+02 - Total O = 5.591664e+01 + Total O = 5.591628e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.980e-04 2.914e-04 -3.526 -3.536 -0.010 0.00 - OH- 2.059e-09 2.011e-09 -8.686 -8.697 -0.010 -6.02 + H+ 2.979e-04 2.913e-04 -3.526 -3.536 -0.010 0.00 + OH- 2.059e-09 2.012e-09 -8.686 -8.696 -0.010 -6.02 H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.884 -87.884 0.000 32.22 -C(4) 2.253e-01 - CO2 2.250e-01 2.250e-01 -0.648 -0.648 0.000 21.03 - HCO3- 2.980e-04 2.912e-04 -3.526 -3.536 -0.010 24.63 - CO3-2 7.857e-11 7.164e-11 -10.105 -10.145 -0.040 -8.82 -H(0) 1.595e-29 - H2 7.974e-30 7.974e-30 -29.098 -29.098 0.000 28.56 -O(0) 2.734e-15 - O2 1.367e-15 1.367e-15 -14.864 -14.864 0.000 33.82 + CH4 0.000e+00 0.000e+00 -87.821 -87.821 0.000 32.22 +C(4) 2.251e-01 + CO2 2.248e-01 2.248e-01 -0.648 -0.648 0.000 21.19 + HCO3- 2.979e-04 2.911e-04 -3.526 -3.536 -0.010 24.74 + CO3-2 7.904e-11 7.207e-11 -10.102 -10.142 -0.040 -16.94 +H(0) 1.654e-29 + H2 8.271e-30 8.272e-30 -29.082 -29.082 0.000 28.56 +O(0) 2.541e-15 + O2 1.271e-15 1.271e-15 -14.896 -14.896 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 23 atm) - CH4(g) -84.81 -87.88 -3.07 CH4 + CH4(g) -84.75 -87.82 -3.07 CH4 CO2(g) 1.32 -0.65 -1.97 CO2 Pressure 22.2 atm, phi 0.939. - H2(g) -25.99 -29.10 -3.11 H2 + H2(g) -25.97 -29.08 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. - O2(g) -11.74 -14.86 -3.13 O2 + O2(g) -11.77 -14.90 -3.13 O2 Reaction step 3. @@ -7995,72 +7995,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 44.13 atmospheres (Peng-Robinson calculation) +Total pressure: 44.14 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.09e-01 liters/mole - P * Vm / RT: 0.87714 (Compressibility Factor Z) + P * Vm / RT: 0.87720 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.63 4.284e+01 0.888 7.749e-01 1.595e+00 8.200e-01 -H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03 +CO2(g) 1.63 4.285e+01 0.888 7.751e-01 1.595e+00 8.201e-01 +H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.343e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.055e-01 4.052e-01 + C 4.052e-01 4.048e-01 ----------------------------Description of solution---------------------------- pH = 3.406 Charge balance - pe = 1.888 Adjusted to redox equilibrium + pe = 1.876 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 492 - Density (g/cm3) = 0.96949 - Volume (L) = 1.06944 + Density (g/cm3) = 0.96943 + Volume (L) = 1.06949 Activity of water = 0.993 - Ionic strength = 4.029e-04 + Ionic strength = 4.027e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 4.055e-01 + Total CO2 (mol/kg) = 4.052e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 44.13 + Pressure (atm) = 44.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.109161e+02 - Total O = 5.626837e+01 + Total O = 5.626768e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.029e-04 3.925e-04 -3.395 -3.406 -0.011 0.00 - OH- 1.555e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11 + H+ 4.027e-04 3.924e-04 -3.395 -3.406 -0.011 0.00 + OH- 1.556e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11 H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76 -C(-4) 5.333e-28 - CH4 5.333e-28 5.334e-28 -27.273 -27.273 0.000 32.22 -C(4) 4.055e-01 - CO2 4.051e-01 4.051e-01 -0.392 -0.392 0.000 21.38 - HCO3- 4.029e-04 3.923e-04 -3.395 -3.406 -0.012 24.70 - CO3-2 8.150e-11 7.325e-11 -10.089 -10.135 -0.046 -8.56 -H(0) 1.932e-14 - H2 9.659e-15 9.660e-15 -14.015 -14.015 0.000 28.55 +C(-4) 6.583e-28 + CH4 6.583e-28 6.583e-28 -27.182 -27.182 0.000 32.22 +C(4) 4.052e-01 + CO2 4.048e-01 4.048e-01 -0.393 -0.393 0.000 21.54 + HCO3- 4.027e-04 3.921e-04 -3.395 -3.407 -0.012 24.81 + CO3-2 8.243e-11 7.410e-11 -10.084 -10.130 -0.046 -16.56 +H(0) 2.037e-14 + H2 1.018e-14 1.018e-14 -13.992 -13.992 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.049 -45.049 0.000 33.76 + O2 0.000e+00 0.000e+00 -45.095 -45.095 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 44 atm) - CH4(g) -24.19 -27.27 -3.08 CH4 + CH4(g) -24.10 -27.18 -3.08 CH4 CO2(g) 1.58 -0.39 -1.97 CO2 Pressure 42.8 atm, phi 0.888. - H2(g) -10.90 -14.02 -3.12 H2 + H2(g) -10.87 -13.99 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. - O2(g) -41.91 -45.05 -3.14 O2 + O2(g) -41.96 -45.09 -3.14 O2 Reaction step 4. @@ -8086,72 +8086,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 63.41 atmospheres (Peng-Robinson calculation) +Total pressure: 63.43 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.98e-01 liters/mole - P * Vm / RT: 0.82509 (Compressibility Factor Z) + P * Vm / RT: 0.82518 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.79 6.194e+01 0.843 1.595e+00 2.452e+00 8.568e-01 -H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03 +CO2(g) 1.79 6.196e+01 0.843 1.595e+00 2.452e+00 8.570e-01 +H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.489e-01 5.483e-01 + C 5.484e-01 5.478e-01 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 1.857 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 576 - Density (g/cm3) = 0.97342 - Volume (L) = 1.07863 + pe = 2.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 575 + Density (g/cm3) = 0.97333 + Volume (L) = 1.07868 Activity of water = 0.991 - Ionic strength = 4.715e-04 + Ionic strength = 4.713e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 5.489e-01 + Total CO2 (mol/kg) = 5.484e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 63.41 + Pressure (atm) = 63.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.108964e+02 - Total O = 5.654487e+01 + Total O = 5.654386e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.715e-04 4.585e-04 -3.327 -3.339 -0.012 0.00 - OH- 1.352e-09 1.313e-09 -8.869 -8.882 -0.013 -6.19 + H+ 4.713e-04 4.583e-04 -3.327 -3.339 -0.012 0.00 + OH- 1.353e-09 1.314e-09 -8.869 -8.881 -0.013 -6.19 H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74 -C(-4) 4.294e-27 - CH4 4.294e-27 4.295e-27 -26.367 -26.367 0.000 32.22 -C(4) 5.489e-01 - CO2 5.484e-01 5.485e-01 -0.261 -0.261 0.000 21.69 - HCO3- 4.715e-04 4.582e-04 -3.327 -3.339 -0.012 24.76 - CO3-2 8.387e-11 7.477e-11 -10.076 -10.126 -0.050 -8.33 -H(0) 2.982e-14 - H2 1.491e-14 1.491e-14 -13.827 -13.827 0.000 28.54 +C(-4) 3.093e-28 + CH4 3.093e-28 3.093e-28 -27.510 -27.510 0.000 32.22 +C(4) 5.484e-01 + CO2 5.479e-01 5.480e-01 -0.261 -0.261 0.000 21.86 + HCO3- 4.713e-04 4.580e-04 -3.327 -3.339 -0.012 24.87 + CO3-2 8.525e-11 7.600e-11 -10.069 -10.119 -0.050 -16.22 +H(0) 1.545e-14 + H2 7.724e-15 7.725e-15 -14.112 -14.112 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.443 -45.443 0.000 33.69 + O2 0.000e+00 0.000e+00 -44.872 -44.872 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 63 atm) - CH4(g) -23.27 -26.37 -3.09 CH4 - CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 61.9 atm, phi 0.843. - H2(g) -10.70 -13.83 -3.13 H2 + CH4(g) -24.42 -27.51 -3.09 CH4 + CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 62.0 atm, phi 0.843. + H2(g) -10.99 -14.11 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. - O2(g) -42.30 -45.44 -3.14 O2 + O2(g) -41.73 -44.87 -3.14 O2 Reaction step 5. @@ -8177,72 +8177,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 81.19 atmospheres (Peng-Robinson calculation) +Total pressure: 81.22 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 2.94e-01 liters/mole - P * Vm / RT: 0.77826 (Compressibility Factor Z) + Molar volume: 2.93e-01 liters/mole + P * Vm / RT: 0.77836 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.90 7.954e+01 0.804 2.452e+00 3.338e+00 8.859e-01 -H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02 +CO2(g) 1.90 7.956e+01 0.804 2.452e+00 3.338e+00 8.861e-01 +H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.632e-01 6.624e-01 + C 6.626e-01 6.617e-01 ----------------------------Description of solution---------------------------- pH = 3.296 Charge balance - pe = 1.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 636 - Density (g/cm3) = 0.97657 - Volume (L) = 1.08581 + pe = 2.085 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 635 + Density (g/cm3) = 0.97646 + Volume (L) = 1.08587 Activity of water = 0.989 - Ionic strength = 5.210e-04 + Ionic strength = 5.208e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 6.632e-01 + Total CO2 (mol/kg) = 6.626e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 81.19 - Electrical balance (eq) = -1.216e-09 + Pressure (atm) = 81.22 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 26 Total H = 1.108736e+02 - Total O = 5.676155e+01 + Total O = 5.676025e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.210e-04 5.060e-04 -3.283 -3.296 -0.013 0.00 - OH- 1.243e-09 1.205e-09 -8.906 -8.919 -0.013 -6.27 + H+ 5.208e-04 5.058e-04 -3.283 -3.296 -0.013 0.00 + OH- 1.243e-09 1.206e-09 -8.905 -8.919 -0.013 -6.27 H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72 -C(-4) 9.245e-28 - CH4 9.245e-28 9.246e-28 -27.034 -27.034 0.000 32.22 -C(4) 6.632e-01 - CO2 6.627e-01 6.628e-01 -0.179 -0.179 0.000 21.98 - HCO3- 5.210e-04 5.056e-04 -3.283 -3.296 -0.013 24.81 - CO3-2 8.593e-11 7.619e-11 -10.066 -10.118 -0.052 -8.12 -H(0) 1.916e-14 - H2 9.582e-15 9.583e-15 -14.019 -14.019 0.000 28.53 +C(-4) 1.691e-28 + CH4 1.691e-28 1.691e-28 -27.772 -27.772 0.000 32.22 +C(4) 6.626e-01 + CO2 6.621e-01 6.621e-01 -0.179 -0.179 0.000 22.14 + HCO3- 5.208e-04 5.054e-04 -3.283 -3.296 -0.013 24.92 + CO3-2 8.773e-11 7.778e-11 -10.057 -10.109 -0.052 -15.91 +H(0) 1.253e-14 + H2 6.267e-15 6.268e-15 -14.203 -14.203 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.074 -45.074 0.000 33.64 + O2 0.000e+00 0.000e+00 -44.705 -44.705 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 81 atm) - CH4(g) -23.93 -27.03 -3.10 CH4 - CO2(g) 1.81 -0.18 -1.98 CO2 Pressure 79.5 atm, phi 0.804. - H2(g) -10.89 -14.02 -3.13 H2 + CH4(g) -24.67 -27.77 -3.10 CH4 + CO2(g) 1.81 -0.18 -1.99 CO2 Pressure 79.6 atm, phi 0.804. + H2(g) -11.07 -14.20 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. - O2(g) -41.92 -45.07 -3.15 O2 + O2(g) -41.55 -44.71 -3.15 O2 Reaction step 6. @@ -8268,72 +8268,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 97.67 atmospheres (Peng-Robinson calculation) +Total pressure: 97.70 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 2.31e-01 liters/mole - P * Vm / RT: 0.73690 (Compressibility Factor Z) + P * Vm / RT: 0.73701 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 1.98 9.580e+01 0.770 3.338e+00 4.246e+00 9.083e-01 -H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02 +CO2(g) 1.98 9.584e+01 0.770 3.338e+00 4.247e+00 9.084e-01 +H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.553e-01 7.541e-01 + C 7.545e-01 7.534e-01 ----------------------------Description of solution---------------------------- pH = 3.266 Charge balance - pe = 1.979 Adjusted to redox equilibrium + pe = 2.086 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 681 - Density (g/cm3) = 0.97912 - Volume (L) = 1.09145 + Density (g/cm3) = 0.97899 + Volume (L) = 1.09152 Activity of water = 0.987 - Ionic strength = 5.587e-04 + Ionic strength = 5.584e-04 Mass of water (kg) = 9.985e-01 Total alkalinity (eq/kg) = 1.217e-09 - Total CO2 (mol/kg) = 7.553e-01 + Total CO2 (mol/kg) = 7.545e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 97.67 - Electrical balance (eq) = -1.216e-09 + Pressure (atm) = 97.70 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 25 Total H = 1.108474e+02 - Total O = 5.693194e+01 + Total O = 5.693039e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.587e-04 5.420e-04 -3.253 -3.266 -0.013 0.00 - OH- 1.175e-09 1.139e-09 -8.930 -8.944 -0.014 -6.33 + H+ 5.584e-04 5.418e-04 -3.253 -3.266 -0.013 0.00 + OH- 1.176e-09 1.139e-09 -8.930 -8.943 -0.014 -6.33 H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71 -C(-4) 2.295e-27 - CH4 2.295e-27 2.296e-27 -26.639 -26.639 0.000 32.22 -C(4) 7.553e-01 - CO2 7.547e-01 7.548e-01 -0.122 -0.122 0.000 22.25 - HCO3- 5.587e-04 5.416e-04 -3.253 -3.266 -0.013 24.86 - CO3-2 8.777e-11 7.751e-11 -10.057 -10.111 -0.054 -7.93 -H(0) 2.305e-14 - H2 1.153e-14 1.153e-14 -13.938 -13.938 0.000 28.52 +C(-4) 3.198e-28 + CH4 3.198e-28 3.198e-28 -27.495 -27.495 0.000 32.22 +C(4) 7.545e-01 + CO2 7.539e-01 7.540e-01 -0.123 -0.123 0.000 22.40 + HCO3- 5.584e-04 5.413e-04 -3.253 -3.267 -0.013 24.97 + CO3-2 8.996e-11 7.945e-11 -10.046 -10.100 -0.054 -15.63 +H(0) 1.409e-14 + H2 7.043e-15 7.044e-15 -14.152 -14.152 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.248 -45.248 0.000 33.58 + O2 0.000e+00 0.000e+00 -44.820 -44.820 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 98 atm) - CH4(g) -23.53 -26.64 -3.11 CH4 + CH4(g) -24.39 -27.50 -3.11 CH4 CO2(g) 1.87 -0.12 -1.99 CO2 Pressure 95.8 atm, phi 0.770. - H2(g) -10.80 -13.94 -3.14 H2 + H2(g) -11.01 -14.15 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. - O2(g) -42.09 -45.25 -3.16 O2 + O2(g) -41.66 -44.82 -3.16 O2 Reaction step 7. @@ -8359,72 +8359,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 113.09 atmospheres (Peng-Robinson calculation) +Total pressure: 113.13 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.90e-01 liters/mole - P * Vm / RT: 0.70109 (Compressibility Factor Z) + P * Vm / RT: 0.70120 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.05 1.110e+02 0.740 4.246e+00 5.171e+00 9.249e-01 -H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02 +CO2(g) 2.05 1.110e+02 0.740 4.247e+00 5.172e+00 9.250e-01 +H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.307e-01 8.292e-01 + C 8.298e-01 8.283e-01 ----------------------------Description of solution---------------------------- pH = 3.244 Charge balance - pe = 1.899 Adjusted to redox equilibrium + pe = 1.929 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 717 - Density (g/cm3) = 0.98123 - Volume (L) = 1.09595 + Density (g/cm3) = 0.98110 + Volume (L) = 1.09601 Activity of water = 0.986 - Ionic strength = 5.885e-04 + Ionic strength = 5.883e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 8.307e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.298e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 113.09 + Pressure (atm) = 113.13 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 24 Total H = 1.108178e+02 - Total O = 5.706733e+01 + Total O = 5.706553e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.885e-04 5.706e-04 -3.230 -3.244 -0.013 0.00 - OH- 1.130e-09 1.094e-09 -8.947 -8.961 -0.014 -6.40 + H+ 5.883e-04 5.703e-04 -3.230 -3.244 -0.013 0.00 + OH- 1.131e-09 1.095e-09 -8.947 -8.961 -0.014 -6.40 H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70 -C(-4) 1.636e-26 - CH4 1.636e-26 1.637e-26 -25.786 -25.786 0.000 32.22 -C(4) 8.307e-01 - CO2 8.301e-01 8.302e-01 -0.081 -0.081 0.000 22.49 - HCO3- 5.885e-04 5.701e-04 -3.230 -3.244 -0.014 24.90 - CO3-2 8.945e-11 7.876e-11 -10.048 -10.104 -0.055 -7.75 -H(0) 3.645e-14 - H2 1.822e-14 1.823e-14 -13.739 -13.739 0.000 28.52 +C(-4) 9.317e-27 + CH4 9.317e-27 9.318e-27 -26.031 -26.031 0.000 32.22 +C(4) 8.298e-01 + CO2 8.292e-01 8.293e-01 -0.081 -0.081 0.000 22.65 + HCO3- 5.883e-04 5.698e-04 -3.230 -3.244 -0.014 25.01 + CO3-2 9.202e-11 8.102e-11 -10.036 -10.091 -0.055 -15.37 +H(0) 3.166e-14 + H2 1.583e-14 1.583e-14 -13.800 -13.800 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.659 -45.659 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.537 -45.537 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 113 atm) - CH4(g) -22.67 -25.79 -3.12 CH4 + CH4(g) -22.92 -26.03 -3.12 CH4 CO2(g) 1.91 -0.08 -2.00 CO2 Pressure 111.0 atm, phi 0.740. - H2(g) -10.59 -13.74 -3.15 H2 + H2(g) -10.65 -13.80 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. - O2(g) -42.49 -45.66 -3.17 O2 + O2(g) -42.37 -45.54 -3.17 O2 Reaction step 8. @@ -8450,72 +8450,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 127.80 atmospheres (Peng-Robinson calculation) +Total pressure: 127.84 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.61e-01 liters/mole - P * Vm / RT: 0.67082 (Compressibility Factor Z) + P * Vm / RT: 0.67093 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.10 1.255e+02 0.713 5.171e+00 6.108e+00 9.370e-01 -H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02 +CO2(g) 2.10 1.255e+02 0.713 5.172e+00 6.109e+00 9.372e-01 +H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.940e-01 8.922e-01 + C 8.930e-01 8.912e-01 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance - pe = 1.807 Adjusted to redox equilibrium + pe = 1.901 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 747 - Density (g/cm3) = 0.98304 - Volume (L) = 1.09959 + Density (g/cm3) = 0.98289 + Volume (L) = 1.09966 Activity of water = 0.985 - Ionic strength = 6.132e-04 + Ionic strength = 6.129e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 8.940e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.930e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 127.80 + Pressure (atm) = 127.84 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 24 Total H = 1.107848e+02 - Total O = 5.717674e+01 + Total O = 5.717470e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.132e-04 5.942e-04 -3.212 -3.226 -0.014 0.00 - OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.46 + H+ 6.129e-04 5.939e-04 -3.213 -3.226 -0.014 0.00 + OH- 1.099e-09 1.063e-09 -8.959 -8.973 -0.014 -6.46 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68 -C(-4) 1.298e-25 - CH4 1.298e-25 1.298e-25 -24.887 -24.887 0.000 32.22 -C(4) 8.940e-01 - CO2 8.934e-01 8.935e-01 -0.049 -0.049 0.000 22.72 - HCO3- 6.132e-04 5.936e-04 -3.212 -3.226 -0.014 24.94 - CO3-2 9.104e-11 7.996e-11 -10.041 -10.097 -0.056 -7.59 -H(0) 5.952e-14 - H2 2.976e-14 2.976e-14 -13.526 -13.526 0.000 28.51 +C(-4) 2.268e-26 + CH4 2.268e-26 2.269e-26 -25.644 -25.644 0.000 32.22 +C(4) 8.930e-01 + CO2 8.924e-01 8.925e-01 -0.049 -0.049 0.000 22.87 + HCO3- 6.129e-04 5.934e-04 -3.213 -3.227 -0.014 25.05 + CO3-2 9.397e-11 8.254e-11 -10.027 -10.083 -0.056 -15.13 +H(0) 3.849e-14 + H2 1.924e-14 1.925e-14 -13.716 -13.716 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.097 -46.097 0.000 33.49 + O2 0.000e+00 0.000e+00 -45.718 -45.718 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 128 atm) - CH4(g) -21.76 -24.89 -3.12 CH4 + CH4(g) -22.52 -25.64 -3.12 CH4 CO2(g) 1.95 -0.05 -2.00 CO2 Pressure 125.5 atm, phi 0.713. - H2(g) -10.37 -13.53 -3.15 H2 + H2(g) -10.56 -13.72 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. - O2(g) -42.92 -46.10 -3.17 O2 + O2(g) -42.54 -45.72 -3.17 O2 Reaction step 9. @@ -8541,72 +8541,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 142.14 atmospheres (Peng-Robinson calculation) +Total pressure: 142.19 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.39e-01 liters/mole - P * Vm / RT: 0.64603 (Compressibility Factor Z) + P * Vm / RT: 0.64613 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.14 1.395e+02 0.688 6.108e+00 7.053e+00 9.456e-01 +CO2(g) 2.14 1.396e+02 0.688 6.109e+00 7.055e+00 9.458e-01 H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.488e-01 9.465e-01 + C 9.477e-01 9.454e-01 ----------------------------Description of solution---------------------------- pH = 3.212 Charge balance - pe = 1.760 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 773 - Density (g/cm3) = 0.98462 - Volume (L) = 1.10262 + pe = 1.848 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 772 + Density (g/cm3) = 0.98447 + Volume (L) = 1.10269 Activity of water = 0.984 - Ionic strength = 6.344e-04 + Ionic strength = 6.341e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 9.488e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.477e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 142.14 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 142.19 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 24 Total H = 1.107484e+02 - Total O = 5.726730e+01 + Total O = 5.726502e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.344e-04 6.144e-04 -3.198 -3.212 -0.014 0.00 - OH- 1.074e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51 + H+ 6.341e-04 6.141e-04 -3.198 -3.212 -0.014 0.00 + OH- 1.075e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67 -C(-4) 4.171e-25 - CH4 4.171e-25 4.172e-25 -24.380 -24.380 0.000 32.22 -C(4) 9.488e-01 - CO2 9.482e-01 9.483e-01 -0.023 -0.023 0.000 22.94 - HCO3- 6.344e-04 6.139e-04 -3.198 -3.212 -0.014 24.99 - CO3-2 9.257e-11 8.114e-11 -10.034 -10.091 -0.057 -7.43 -H(0) 7.785e-14 - H2 3.892e-14 3.893e-14 -13.410 -13.410 0.000 28.50 +C(-4) 8.308e-26 + CH4 8.308e-26 8.309e-26 -25.080 -25.080 0.000 32.22 +C(4) 9.477e-01 + CO2 9.470e-01 9.472e-01 -0.024 -0.024 0.000 23.09 + HCO3- 6.341e-04 6.136e-04 -3.198 -3.212 -0.014 25.09 + CO3-2 9.585e-11 8.403e-11 -10.018 -10.076 -0.057 -14.89 +H(0) 5.201e-14 + H2 2.601e-14 2.601e-14 -13.585 -13.585 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.342 -46.342 0.000 33.45 + O2 0.000e+00 0.000e+00 -45.991 -45.991 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 142 atm) - CH4(g) -21.25 -24.38 -3.13 CH4 - CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.5 atm, phi 0.688. - H2(g) -10.25 -13.41 -3.16 H2 + CH4(g) -21.95 -25.08 -3.13 CH4 + CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.6 atm, phi 0.688. + H2(g) -10.43 -13.58 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. - O2(g) -43.16 -46.34 -3.18 O2 + O2(g) -42.81 -45.99 -3.18 O2 Reaction step 10. @@ -8632,72 +8632,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 156.52 atmospheres (Peng-Robinson calculation) +Total pressure: 156.56 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.23e-01 liters/mole - P * Vm / RT: 0.62666 (Compressibility Factor Z) + P * Vm / RT: 0.62675 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.19 1.536e+02 0.665 7.053e+00 8.005e+00 9.515e-01 -H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02 +CO2(g) 2.19 1.536e+02 0.666 7.055e+00 8.006e+00 9.516e-01 +H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.978e-01 9.951e-01 + C 9.966e-01 9.938e-01 ----------------------------Description of solution---------------------------- pH = 3.199 Charge balance - pe = 1.787 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 796 - Density (g/cm3) = 0.98607 - Volume (L) = 1.10522 + pe = 1.849 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 795 + Density (g/cm3) = 0.98591 + Volume (L) = 1.10528 Activity of water = 0.983 - Ionic strength = 6.534e-04 + Ionic strength = 6.531e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 9.978e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.966e-01 Temperature (deg C) = 100.00 - Pressure (atm) = 156.52 - Electrical balance (eq) = -1.215e-09 + Pressure (atm) = 156.56 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 25 Total H = 1.107088e+02 - Total O = 5.734457e+01 + Total O = 5.734203e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.534e-04 6.326e-04 -3.185 -3.199 -0.014 0.00 - OH- 1.056e-09 1.020e-09 -8.977 -8.991 -0.015 -6.57 + H+ 6.531e-04 6.323e-04 -3.185 -3.199 -0.014 0.00 + OH- 1.056e-09 1.021e-09 -8.976 -8.991 -0.015 -6.57 H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66 -C(-4) 3.349e-25 - CH4 3.349e-25 3.350e-25 -24.475 -24.475 0.000 32.22 -C(4) 9.978e-01 - CO2 9.972e-01 9.973e-01 -0.001 -0.001 0.000 23.16 - HCO3- 6.534e-04 6.320e-04 -3.185 -3.199 -0.014 25.03 - CO3-2 9.409e-11 8.234e-11 -10.026 -10.084 -0.058 -7.28 -H(0) 7.214e-14 - H2 3.607e-14 3.608e-14 -13.443 -13.443 0.000 28.50 +C(-4) 1.061e-25 + CH4 1.061e-25 1.062e-25 -24.974 -24.974 0.000 32.22 +C(4) 9.966e-01 + CO2 9.959e-01 9.961e-01 -0.002 -0.002 0.000 23.31 + HCO3- 6.531e-04 6.317e-04 -3.185 -3.200 -0.014 25.13 + CO3-2 9.774e-11 8.553e-11 -10.010 -10.068 -0.058 -14.66 +H(0) 5.414e-14 + H2 2.707e-14 2.707e-14 -13.568 -13.567 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.287 -46.287 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.038 -46.038 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 157 atm) - CH4(g) -21.34 -24.47 -3.14 CH4 - CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.665. - H2(g) -10.28 -13.44 -3.16 H2 + CH4(g) -21.84 -24.97 -3.14 CH4 + CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.666. + H2(g) -10.40 -13.57 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. - O2(g) -43.10 -46.29 -3.19 O2 + O2(g) -42.85 -46.04 -3.19 O2 Reaction step 11. @@ -8723,72 +8723,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 171.35 atmospheres (Peng-Robinson calculation) +Total pressure: 171.39 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 1.09e-01 liters/mole - P * Vm / RT: 0.61268 (Compressibility Factor Z) + P * Vm / RT: 0.61275 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.23 1.681e+02 0.644 8.005e+00 8.960e+00 9.551e-01 -H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.140e-02 +CO2(g) 2.23 1.681e+02 0.644 8.006e+00 8.961e+00 9.553e-01 +H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.043e+00 1.040e+00 + C 1.042e+00 1.039e+00 ----------------------------Description of solution---------------------------- - pH = 3.187 Charge balance - pe = 1.772 Adjusted to redox equilibrium + pH = 3.188 Charge balance + pe = 1.914 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 817 - Density (g/cm3) = 0.98743 - Volume (L) = 1.10753 + Density (g/cm3) = 0.98727 + Volume (L) = 1.10759 Activity of water = 0.982 - Ionic strength = 6.712e-04 + Ionic strength = 6.708e-04 Mass of water (kg) = 9.969e-01 Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.043e+00 + Total CO2 (mol/kg) = 1.042e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 171.35 + Pressure (atm) = 171.39 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 26 Total H = 1.106660e+02 - Total O = 5.741290e+01 + Total O = 5.741009e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.712e-04 6.495e-04 -3.173 -3.187 -0.014 0.00 - OH- 1.041e-09 1.005e-09 -8.983 -8.998 -0.015 -6.63 + H+ 6.708e-04 6.492e-04 -3.173 -3.188 -0.014 0.00 + OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.63 H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64 -C(-4) 5.523e-25 - CH4 5.523e-25 5.524e-25 -24.258 -24.258 0.000 32.22 -C(4) 1.043e+00 - CO2 1.043e+00 1.043e+00 0.018 0.018 0.000 23.39 - HCO3- 6.712e-04 6.489e-04 -3.173 -3.188 -0.015 25.07 - CO3-2 9.566e-11 8.358e-11 -10.019 -10.078 -0.059 -7.12 -H(0) 8.013e-14 - H2 4.007e-14 4.007e-14 -13.397 -13.397 0.000 28.49 +C(-4) 4.006e-26 + CH4 4.006e-26 4.006e-26 -25.397 -25.397 0.000 32.22 +C(4) 1.042e+00 + CO2 1.041e+00 1.041e+00 0.018 0.018 0.000 23.54 + HCO3- 6.708e-04 6.485e-04 -3.173 -3.188 -0.015 25.17 + CO3-2 9.969e-11 8.710e-11 -10.001 -10.060 -0.059 -14.42 +H(0) 4.159e-14 + H2 2.079e-14 2.080e-14 -13.682 -13.682 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.390 -46.390 0.000 33.36 + O2 0.000e+00 0.000e+00 -45.820 -45.820 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 171 atm) - CH4(g) -21.12 -24.26 -3.14 CH4 + CH4(g) -22.26 -25.40 -3.14 CH4 CO2(g) 2.03 0.02 -2.02 CO2 Pressure 168.1 atm, phi 0.644. - H2(g) -10.23 -13.40 -3.17 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. - O2(g) -43.19 -46.39 -3.20 O2 + H2(g) -10.51 -13.68 -3.17 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.3 atm, phi 0.331. + O2(g) -42.63 -45.82 -3.20 O2 Reaction step 12. @@ -8814,72 +8814,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 187.08 atmospheres (Peng-Robinson calculation) +Total pressure: 187.12 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.89e-02 liters/mole - P * Vm / RT: 0.60411 (Compressibility Factor Z) + P * Vm / RT: 0.60415 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.26 1.835e+02 0.623 8.960e+00 9.917e+00 9.571e-01 +CO2(g) 2.26 1.835e+02 0.623 8.961e+00 9.919e+00 9.573e-01 H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.087e+00 1.083e+00 + C 1.085e+00 1.081e+00 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 1.779 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 838 - Density (g/cm3) = 0.98876 - Volume (L) = 1.10966 + pe = 1.921 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 837 + Density (g/cm3) = 0.98859 + Volume (L) = 1.10971 Activity of water = 0.982 - Ionic strength = 6.884e-04 + Ionic strength = 6.880e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.087e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.085e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 187.08 - Electrical balance (eq) = -1.214e-09 + Pressure (atm) = 187.12 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 28 Total H = 1.106202e+02 - Total O = 5.747576e+01 + Total O = 5.747265e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.884e-04 6.659e-04 -3.162 -3.177 -0.014 0.00 - OH- 1.028e-09 9.930e-10 -8.988 -9.003 -0.015 -6.69 + H+ 6.880e-04 6.656e-04 -3.162 -3.177 -0.014 0.00 + OH- 1.029e-09 9.937e-10 -8.988 -9.003 -0.015 -6.69 H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63 -C(-4) 6.033e-25 - CH4 6.033e-25 6.034e-25 -24.219 -24.219 0.000 32.22 -C(4) 1.087e+00 - CO2 1.086e+00 1.086e+00 0.036 0.036 0.000 23.63 - HCO3- 6.884e-04 6.653e-04 -3.162 -3.177 -0.015 25.11 - CO3-2 9.733e-11 8.491e-11 -10.012 -10.071 -0.059 -6.95 -H(0) 8.032e-14 - H2 4.016e-14 4.017e-14 -13.396 -13.396 0.000 28.48 +C(-4) 4.424e-26 + CH4 4.424e-26 4.425e-26 -25.354 -25.354 0.000 32.22 +C(4) 1.085e+00 + CO2 1.084e+00 1.085e+00 0.035 0.035 0.000 23.77 + HCO3- 6.880e-04 6.649e-04 -3.162 -3.177 -0.015 25.21 + CO3-2 1.018e-10 8.878e-11 -9.992 -10.052 -0.059 -14.17 +H(0) 4.181e-14 + H2 2.090e-14 2.091e-14 -13.680 -13.680 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.405 -46.404 0.000 33.31 + O2 0.000e+00 0.000e+00 -45.837 -45.837 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 187 atm) - CH4(g) -21.07 -24.22 -3.15 CH4 + CH4(g) -22.20 -25.35 -3.15 CH4 CO2(g) 2.06 0.04 -2.02 CO2 Pressure 183.5 atm, phi 0.623. - H2(g) -10.22 -13.40 -3.18 H2 + H2(g) -10.50 -13.68 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. - O2(g) -43.20 -46.40 -3.20 O2 + O2(g) -42.63 -45.84 -3.20 O2 Reaction step 13. @@ -8905,72 +8905,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 204.19 atmospheres (Peng-Robinson calculation) +Total pressure: 204.22 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 9.01e-02 liters/mole - P * Vm / RT: 0.60102 (Compressibility Factor Z) + P * Vm / RT: 0.60101 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.30 2.001e+02 0.602 9.917e+00 1.087e+01 9.578e-01 -H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02 +CO2(g) 2.30 2.002e+02 0.602 9.919e+00 1.088e+01 9.580e-01 +H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.130e+00 1.125e+00 + C 1.128e+00 1.123e+00 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 1.782 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 859 - Density (g/cm3) = 0.99010 - Volume (L) = 1.11168 + pe = 2.005 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 858 + Density (g/cm3) = 0.98992 + Volume (L) = 1.11173 Activity of water = 0.981 - Ionic strength = 7.056e-04 + Ionic strength = 7.052e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.218e-09 - Total CO2 (mol/kg) = 1.130e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.128e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 204.19 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 204.22 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 - Total H = 1.105718e+02 - Total O = 5.753594e+01 + Total H = 1.105717e+02 + Total O = 5.753248e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.056e-04 6.824e-04 -3.151 -3.166 -0.015 0.00 - OH- 1.018e-09 9.825e-10 -8.992 -9.008 -0.015 -6.76 + H+ 7.052e-04 6.820e-04 -3.152 -3.166 -0.015 0.00 + OH- 1.018e-09 9.832e-10 -8.992 -9.007 -0.015 -6.76 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61 -C(-4) 7.055e-25 - CH4 7.055e-25 7.056e-25 -24.152 -24.151 0.000 32.22 -C(4) 1.130e+00 - CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 23.88 - HCO3- 7.056e-04 6.817e-04 -3.151 -3.166 -0.015 25.16 - CO3-2 9.914e-11 8.636e-11 -10.004 -10.064 -0.060 -6.77 -H(0) 8.188e-14 - H2 4.094e-14 4.095e-14 -13.388 -13.388 0.000 28.48 +C(-4) 1.161e-26 + CH4 1.161e-26 1.161e-26 -25.935 -25.935 0.000 32.22 +C(4) 1.128e+00 + CO2 1.127e+00 1.127e+00 0.052 0.052 0.000 24.02 + HCO3- 7.052e-04 6.813e-04 -3.152 -3.167 -0.015 25.26 + CO3-2 1.040e-10 9.061e-11 -9.983 -10.043 -0.060 -13.91 +H(0) 2.933e-14 + H2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.435 -46.434 0.000 33.26 + O2 0.000e+00 0.000e+00 -45.543 -45.543 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 204 atm) - CH4(g) -20.99 -24.15 -3.16 CH4 - CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.1 atm, phi 0.602. - H2(g) -10.20 -13.39 -3.18 H2 + CH4(g) -22.78 -25.94 -3.16 CH4 + CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.2 atm, phi 0.602. + H2(g) -10.65 -13.83 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. - O2(g) -43.22 -46.43 -3.21 O2 + O2(g) -42.33 -45.54 -3.21 O2 Reaction step 14. @@ -8996,72 +8996,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 223.21 atmospheres (Peng-Robinson calculation) +Total pressure: 223.23 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 8.28e-02 liters/mole - P * Vm / RT: 0.60354 (Compressibility Factor Z) + P * Vm / RT: 0.60349 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.34 2.187e+02 0.582 1.087e+01 1.183e+01 9.574e-01 -H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02 +CO2(g) 2.34 2.187e+02 0.582 1.088e+01 1.183e+01 9.576e-01 +H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.173e+00 1.168e+00 + C 1.171e+00 1.166e+00 ----------------------------Description of solution---------------------------- - pH = 3.155 Charge balance - pe = 1.797 Adjusted to redox equilibrium + pH = 3.156 Charge balance + pe = 1.973 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 880 - Density (g/cm3) = 0.99148 - Volume (L) = 1.11367 + Density (g/cm3) = 0.99129 + Volume (L) = 1.11370 Activity of water = 0.980 - Ionic strength = 7.234e-04 + Ionic strength = 7.229e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.173e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.171e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 223.21 - Electrical balance (eq) = -1.208e-09 + Pressure (atm) = 223.23 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.105210e+02 - Total O = 5.759571e+01 + Iterations = 33 + Total H = 1.105209e+02 + Total O = 5.759186e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.234e-04 6.994e-04 -3.141 -3.155 -0.015 0.00 - OH- 1.009e-09 9.735e-10 -8.996 -9.012 -0.015 -6.83 - H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60 -C(-4) 6.641e-25 - CH4 6.641e-25 6.642e-25 -24.178 -24.178 0.000 32.22 -C(4) 1.173e+00 - CO2 1.172e+00 1.172e+00 0.069 0.069 0.000 24.16 - HCO3- 7.234e-04 6.986e-04 -3.141 -3.156 -0.015 25.21 - CO3-2 1.012e-10 8.800e-11 -9.995 -10.056 -0.061 -6.57 -H(0) 7.898e-14 - H2 3.949e-14 3.950e-14 -13.404 -13.403 0.000 28.47 + H+ 7.229e-04 6.989e-04 -3.141 -3.156 -0.015 0.00 + OH- 1.009e-09 9.742e-10 -8.996 -9.011 -0.015 -6.83 + H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.60 +C(-4) 2.603e-26 + CH4 2.603e-26 2.604e-26 -25.584 -25.584 0.000 32.22 +C(4) 1.171e+00 + CO2 1.170e+00 1.170e+00 0.068 0.068 0.000 24.30 + HCO3- 7.229e-04 6.982e-04 -3.141 -3.156 -0.015 25.31 + CO3-2 1.065e-10 9.268e-11 -9.972 -10.033 -0.061 -13.61 +H(0) 3.515e-14 + H2 1.757e-14 1.758e-14 -13.755 -13.755 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.418 -46.418 0.000 33.21 + O2 0.000e+00 0.000e+00 -45.715 -45.715 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 223 atm) - CH4(g) -21.01 -24.18 -3.17 CH4 + CH4(g) -22.42 -25.58 -3.17 CH4 CO2(g) 2.10 0.07 -2.04 CO2 Pressure 218.7 atm, phi 0.582. - H2(g) -10.21 -13.40 -3.19 H2 + H2(g) -10.56 -13.76 -3.19 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. - O2(g) -43.20 -46.42 -3.22 O2 + O2(g) -42.50 -45.71 -3.22 O2 Reaction step 15. @@ -9090,69 +9090,69 @@ Reaction 1. Total pressure: 244.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.66e-02 liters/mole - P * Vm / RT: 0.61189 (Compressibility Factor Z) + P * Vm / RT: 0.61178 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.562e-01 -H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.636e-02 +CO2(g) 2.38 2.396e+02 0.562 1.183e+01 1.279e+01 9.564e-01 +H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.217e+00 1.211e+00 + C 1.215e+00 1.209e+00 ----------------------------Description of solution---------------------------- - pH = 3.144 Charge balance - pe = 1.810 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 903 - Density (g/cm3) = 0.99292 - Volume (L) = 1.11568 + pH = 3.145 Charge balance + pe = 1.931 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 902 + Density (g/cm3) = 0.99273 + Volume (L) = 1.11570 Activity of water = 0.979 - Ionic strength = 7.423e-04 + Ionic strength = 7.417e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.217e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.215e+00 Temperature (deg C) = 100.00 Pressure (atm) = 244.71 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 38 Total H = 1.104682e+02 - Total O = 5.765697e+01 + Total O = 5.765268e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.423e-04 7.174e-04 -3.129 -3.144 -0.015 0.00 - OH- 1.001e-09 9.659e-10 -8.999 -9.015 -0.016 -6.91 + H+ 7.417e-04 7.168e-04 -3.130 -3.145 -0.015 0.00 + OH- 1.002e-09 9.667e-10 -8.999 -9.015 -0.016 -6.91 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58 -C(-4) 6.463e-25 - CH4 6.463e-25 6.465e-25 -24.190 -24.189 0.000 32.22 -C(4) 1.217e+00 - CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 24.47 - HCO3- 7.423e-04 7.166e-04 -3.129 -3.145 -0.015 25.26 - CO3-2 1.035e-10 8.986e-11 -9.985 -10.046 -0.061 -6.36 -H(0) 7.671e-14 - H2 3.836e-14 3.836e-14 -13.416 -13.416 0.000 28.46 +C(-4) 6.962e-26 + CH4 6.962e-26 6.963e-26 -25.157 -25.157 0.000 32.22 +C(4) 1.215e+00 + CO2 1.215e+00 1.215e+00 0.084 0.084 0.000 24.60 + HCO3- 7.417e-04 7.161e-04 -3.130 -3.145 -0.015 25.36 + CO3-2 1.094e-10 9.503e-11 -9.961 -10.022 -0.061 -13.28 +H(0) 4.396e-14 + H2 2.198e-14 2.198e-14 -13.658 -13.658 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.409 -46.409 0.000 33.14 + O2 0.000e+00 0.000e+00 -45.926 -45.926 0.000 33.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 245 atm) - CH4(g) -21.01 -24.19 -3.18 CH4 - CO2(g) 2.13 0.09 -2.04 CO2 Pressure 239.6 atm, phi 0.562. - H2(g) -10.22 -13.42 -3.20 H2 + CH4(g) -21.98 -25.16 -3.18 CH4 + CO2(g) 2.13 0.08 -2.05 CO2 Pressure 239.6 atm, phi 0.562. + H2(g) -10.46 -13.66 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. - O2(g) -43.18 -46.41 -3.23 O2 + O2(g) -42.70 -45.93 -3.23 O2 Reaction step 16. @@ -9178,72 +9178,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 269.32 atmospheres (Peng-Robinson calculation) +Total pressure: 269.29 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.12e-02 liters/mole - P * Vm / RT: 0.62636 (Compressibility Factor Z) + P * Vm / RT: 0.62619 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.374e+01 9.543e-01 -H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02 +CO2(g) 2.42 2.636e+02 0.543 1.279e+01 1.375e+01 9.545e-01 +H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.264e+00 1.257e+00 + C 1.262e+00 1.255e+00 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance - pe = 1.781 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 928 - Density (g/cm3) = 0.99446 + pe = 1.876 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 927 + Density (g/cm3) = 0.99426 Volume (L) = 1.11774 - Activity of water = 0.978 - Ionic strength = 7.627e-04 + Activity of water = 0.979 + Ionic strength = 7.620e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.264e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.262e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 269.32 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 269.29 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 - Total H = 1.104141e+02 - Total O = 5.772131e+01 + Iterations = 45 + Total H = 1.104140e+02 + Total O = 5.771651e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.627e-04 7.368e-04 -3.118 -3.133 -0.015 0.00 - OH- 9.952e-10 9.598e-10 -9.002 -9.018 -0.016 -7.00 + H+ 7.620e-04 7.362e-04 -3.118 -3.133 -0.015 0.00 + OH- 9.960e-10 9.606e-10 -9.002 -9.017 -0.016 -7.00 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56 -C(-4) 1.366e-24 - CH4 1.366e-24 1.366e-24 -23.865 -23.865 0.000 32.22 -C(4) 1.264e+00 - CO2 1.263e+00 1.263e+00 0.101 0.102 0.000 24.82 - HCO3- 7.627e-04 7.360e-04 -3.118 -3.133 -0.015 25.33 - CO3-2 1.061e-10 9.203e-11 -9.974 -10.036 -0.062 -6.11 -H(0) 9.026e-14 - H2 4.513e-14 4.514e-14 -13.346 -13.345 0.000 28.45 +C(-4) 2.368e-25 + CH4 2.368e-25 2.369e-25 -24.626 -24.626 0.000 32.22 +C(4) 1.262e+00 + CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 24.95 + HCO3- 7.620e-04 7.354e-04 -3.118 -3.133 -0.015 25.43 + CO3-2 1.127e-10 9.776e-11 -9.948 -10.010 -0.062 -12.91 +H(0) 5.826e-14 + H2 2.913e-14 2.913e-14 -13.536 -13.536 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.570 -46.570 0.000 33.07 + O2 0.000e+00 0.000e+00 -46.189 -46.189 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 269 atm) - CH4(g) -20.68 -23.86 -3.19 CH4 + CH4(g) -21.44 -24.63 -3.19 CH4 CO2(g) 2.16 0.10 -2.05 CO2 Pressure 263.6 atm, phi 0.543. - H2(g) -10.14 -13.35 -3.21 H2 + H2(g) -10.33 -13.54 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. - O2(g) -43.33 -46.57 -3.24 O2 + O2(g) -42.95 -46.19 -3.24 O2 Reaction step 17. @@ -9269,72 +9269,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 297.77 atmospheres (Peng-Robinson calculation) +Total pressure: 297.71 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.66e-02 liters/mole - P * Vm / RT: 0.64737 (Compressibility Factor Z) + P * Vm / RT: 0.64712 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.46 2.913e+02 0.524 1.374e+01 1.469e+01 9.519e-01 -H2O(g) 0.81 6.476e+00 0.179 2.992e-01 3.267e-01 2.751e-02 +CO2(g) 2.46 2.912e+02 0.524 1.375e+01 1.470e+01 9.522e-01 +H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.313e+00 1.305e+00 + C 1.310e+00 1.303e+00 ----------------------------Description of solution---------------------------- - pH = 3.120 Charge balance - pe = 1.818 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 955 - Density (g/cm3) = 0.99611 - Volume (L) = 1.11989 + pH = 3.121 Charge balance + pe = 1.820 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 954 + Density (g/cm3) = 0.99590 + Volume (L) = 1.11987 Activity of water = 0.978 - Ionic strength = 7.850e-04 + Ionic strength = 7.843e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.313e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.310e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 297.77 - Electrical balance (eq) = -1.207e-09 + Pressure (atm) = 297.71 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 78 - Total H = 1.103591e+02 - Total O = 5.778999e+01 + Iterations = 81 + Total H = 1.103589e+02 + Total O = 5.778462e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.850e-04 7.580e-04 -3.105 -3.120 -0.015 0.00 - OH- 9.909e-10 9.552e-10 -9.004 -9.020 -0.016 -7.10 + H+ 7.843e-04 7.574e-04 -3.106 -3.121 -0.015 0.00 + OH- 9.917e-10 9.560e-10 -9.004 -9.020 -0.016 -7.10 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54 -C(-4) 8.714e-25 - CH4 8.714e-25 8.716e-25 -24.060 -24.060 0.000 32.22 -C(4) 1.313e+00 - CO2 1.312e+00 1.312e+00 0.118 0.118 0.000 25.21 - HCO3- 7.850e-04 7.572e-04 -3.105 -3.121 -0.016 25.40 - CO3-2 1.092e-10 9.456e-11 -9.962 -10.024 -0.063 -5.83 -H(0) 7.852e-14 - H2 3.926e-14 3.927e-14 -13.406 -13.406 0.000 28.44 +C(-4) 8.333e-25 + CH4 8.333e-25 8.335e-25 -24.079 -24.079 0.000 32.22 +C(4) 1.310e+00 + CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 25.34 + HCO3- 7.843e-04 7.565e-04 -3.106 -3.121 -0.016 25.50 + CO3-2 1.166e-10 1.010e-10 -9.933 -9.996 -0.063 -12.49 +H(0) 7.767e-14 + H2 3.883e-14 3.884e-14 -13.411 -13.411 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.471 -46.470 0.000 33.00 + O2 0.000e+00 0.000e+00 -46.461 -46.461 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 298 atm) - CH4(g) -20.86 -24.06 -3.20 CH4 - CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.3 atm, phi 0.524. + CH4(g) -20.88 -24.08 -3.20 CH4 + CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.2 atm, phi 0.524. H2(g) -10.19 -13.41 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. - O2(g) -43.22 -46.47 -3.25 O2 + O2(g) -43.21 -46.46 -3.25 O2 Reaction step 18. @@ -9360,72 +9360,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 330.87 atmospheres (Peng-Robinson calculation) +Total pressure: 330.76 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 6.25e-02 liters/mole - P * Vm / RT: 0.67541 (Compressibility Factor Z) + P * Vm / RT: 0.67507 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.51 3.235e+02 0.507 1.469e+01 1.564e+01 9.492e-01 -H2O(g) 0.86 7.327e+00 0.161 3.267e-01 3.543e-01 2.760e-02 +CO2(g) 2.51 3.234e+02 0.507 1.470e+01 1.565e+01 9.495e-01 +H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.365e+00 1.356e+00 + C 1.362e+00 1.353e+00 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance - pe = 1.851 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 984 - Density (g/cm3) = 0.99788 - Volume (L) = 1.12213 + pe = 1.825 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 983 + Density (g/cm3) = 0.99766 + Volume (L) = 1.12210 Activity of water = 0.977 - Ionic strength = 8.098e-04 + Ionic strength = 8.090e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.214e-09 - Total CO2 (mol/kg) = 1.365e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.362e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 330.87 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 330.76 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 84 - Total H = 1.103039e+02 - Total O = 5.786398e+01 + Iterations = 87 + Total H = 1.103037e+02 + Total O = 5.785795e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.098e-04 7.816e-04 -3.092 -3.107 -0.015 0.00 - OH- 9.885e-10 9.524e-10 -9.005 -9.021 -0.016 -7.22 + H+ 8.090e-04 7.809e-04 -3.092 -3.107 -0.015 0.00 + OH- 9.894e-10 9.533e-10 -9.005 -9.021 -0.016 -7.22 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51 -C(-4) 6.120e-25 - CH4 6.120e-25 6.121e-25 -24.213 -24.213 0.000 32.22 -C(4) 1.365e+00 - CO2 1.364e+00 1.364e+00 0.135 0.135 0.000 25.66 - HCO3- 8.098e-04 7.807e-04 -3.092 -3.108 -0.016 25.48 - CO3-2 1.129e-10 9.755e-11 -9.947 -10.011 -0.063 -5.51 -H(0) 6.974e-14 - H2 3.487e-14 3.488e-14 -13.458 -13.457 0.000 28.43 +C(-4) 9.807e-25 + CH4 9.807e-25 9.809e-25 -24.008 -24.008 0.000 32.22 +C(4) 1.362e+00 + CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 25.79 + HCO3- 8.090e-04 7.800e-04 -3.092 -3.108 -0.016 25.58 + CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.063 -12.01 +H(0) 7.849e-14 + H2 3.925e-14 3.925e-14 -13.406 -13.406 0.000 28.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.393 -46.393 0.000 32.91 + O2 0.000e+00 0.000e+00 -46.495 -46.495 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 331 atm) - CH4(g) -21.00 -24.21 -3.22 CH4 - CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.5 atm, phi 0.507. - H2(g) -10.22 -13.46 -3.23 H2 + CH4(g) -20.79 -24.01 -3.22 CH4 + CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.4 atm, phi 0.507. + H2(g) -10.17 -13.41 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. - O2(g) -43.12 -46.39 -3.27 O2 + O2(g) -43.23 -46.50 -3.27 O2 Reaction step 19. @@ -9451,72 +9451,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 369.58 atmospheres (Peng-Robinson calculation) +Total pressure: 369.42 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.89e-02 liters/mole - P * Vm / RT: 0.71115 (Compressibility Factor Z) + P * Vm / RT: 0.71071 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.56 3.613e+02 0.490 1.564e+01 1.659e+01 9.464e-01 -H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02 +CO2(g) 2.56 3.611e+02 0.491 1.565e+01 1.659e+01 9.468e-01 +H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.419e+00 1.410e+00 + C 1.416e+00 1.406e+00 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance - pe = 1.911 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1018 - Density (g/cm3) = 0.99979 - Volume (L) = 1.12448 + pe = 1.846 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1017 + Density (g/cm3) = 0.99957 + Volume (L) = 1.12442 Activity of water = 0.976 - Ionic strength = 8.376e-04 + Ionic strength = 8.367e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.419e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.416e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 369.58 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 369.42 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 92 - Total H = 1.102492e+02 - Total O = 5.794382e+01 + Iterations = 95 + Total H = 1.102490e+02 + Total O = 5.793705e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.376e-04 8.081e-04 -3.077 -3.093 -0.016 0.00 - OH- 9.885e-10 9.519e-10 -9.005 -9.021 -0.016 -7.35 + H+ 8.367e-04 8.073e-04 -3.077 -3.093 -0.016 0.00 + OH- 9.894e-10 9.528e-10 -9.005 -9.021 -0.016 -7.35 H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48 -C(-4) 2.618e-25 - CH4 2.618e-25 2.619e-25 -24.582 -24.582 0.000 32.22 -C(4) 1.419e+00 - CO2 1.419e+00 1.419e+00 0.152 0.152 0.000 26.18 - HCO3- 8.376e-04 8.071e-04 -3.077 -3.093 -0.016 25.58 - CO3-2 1.173e-10 1.011e-10 -9.931 -9.995 -0.064 -5.14 -H(0) 5.452e-14 - H2 2.726e-14 2.726e-14 -13.564 -13.564 0.000 28.41 +C(-4) 8.495e-25 + CH4 8.495e-25 8.497e-25 -24.071 -24.071 0.000 32.22 +C(4) 1.416e+00 + CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 26.30 + HCO3- 8.367e-04 8.063e-04 -3.077 -3.094 -0.016 25.67 + CO3-2 1.266e-10 1.092e-10 -9.897 -9.962 -0.064 -11.47 +H(0) 7.319e-14 + H2 3.660e-14 3.660e-14 -13.437 -13.436 0.000 28.41 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.208 -46.208 0.000 32.80 + O2 0.000e+00 0.000e+00 -46.464 -46.464 0.000 32.80 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 370 atm) + Phase SI log IAP log K(373 K, 369 atm) - CH4(g) -21.35 -24.58 -3.23 CH4 - CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.3 atm, phi 0.490. - H2(g) -10.32 -13.56 -3.25 H2 + CH4(g) -20.84 -24.07 -3.23 CH4 + CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.1 atm, phi 0.491. + H2(g) -10.19 -13.44 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. - O2(g) -42.92 -46.21 -3.29 O2 + O2(g) -43.18 -46.46 -3.29 O2 Reaction step 20. @@ -9549,72 +9549,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 415.02 atmospheres (Peng-Robinson calculation) +Total pressure: 414.81 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.57e-02 liters/mole - P * Vm / RT: 0.75540 (Compressibility Factor Z) + P * Vm / RT: 0.75484 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.61 4.056e+02 0.476 1.659e+01 1.753e+01 9.439e-01 -H2O(g) 0.98 9.442e+00 0.131 3.816e-01 4.082e-01 2.662e-02 +CO2(g) 2.61 4.054e+02 0.476 1.659e+01 1.754e+01 9.442e-01 +H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.477e+00 1.466e+00 + C 1.473e+00 1.462e+00 ----------------------------Description of solution---------------------------- pH = 3.077 Charge balance - pe = 11.099 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1056 - Density (g/cm3) = 1.00185 - Volume (L) = 1.12690 + pe = 1.933 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1055 + Density (g/cm3) = 1.00163 + Volume (L) = 1.12681 Activity of water = 0.975 - Ionic strength = 8.691e-04 + Ionic strength = 8.681e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.477e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.473e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 415.02 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 414.81 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 - Total H = 1.101960e+02 - Total O = 5.802948e+01 + Iterations = 19 + Total H = 1.101956e+02 + Total O = 5.802190e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.691e-04 8.381e-04 -3.061 -3.077 -0.016 0.00 - OH- 9.914e-10 9.542e-10 -9.004 -9.020 -0.017 -7.50 + H+ 8.681e-04 8.371e-04 -3.061 -3.077 -0.016 0.00 + OH- 9.925e-10 9.552e-10 -9.003 -9.020 -0.017 -7.50 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.963 -97.963 0.000 32.22 -C(4) 1.477e+00 - CO2 1.476e+00 1.476e+00 0.169 0.169 0.000 26.77 - HCO3- 8.691e-04 8.371e-04 -3.061 -3.077 -0.016 25.68 - CO3-2 1.225e-10 1.054e-10 -9.912 -9.977 -0.065 -4.72 -H(0) 2.368e-32 - H2 1.184e-32 1.184e-32 -31.927 -31.927 0.000 28.39 -O(0) 6.061e-10 - O2 3.031e-10 3.031e-10 -9.518 -9.518 0.000 32.69 +C(-4) 2.295e-25 + CH4 2.295e-25 2.296e-25 -24.639 -24.639 0.000 32.22 +C(4) 1.473e+00 + CO2 1.472e+00 1.472e+00 0.168 0.168 0.000 26.88 + HCO3- 8.681e-04 8.361e-04 -3.061 -3.078 -0.016 25.78 + CO3-2 1.332e-10 1.146e-10 -9.876 -9.941 -0.065 -10.84 +H(0) 5.078e-14 + H2 2.539e-14 2.539e-14 -13.595 -13.595 0.000 28.39 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.181 -46.181 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 415 atm) - CH4(g) -94.71 -97.96 -3.25 CH4 - CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.6 atm, phi 0.476. - H2(g) -28.66 -31.93 -3.27 H2 + CH4(g) -21.39 -24.64 -3.25 CH4 + CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.4 atm, phi 0.476. + H2(g) -10.33 -13.60 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. - O2(g) -6.21 -9.52 -3.31 O2 + O2(g) -42.87 -46.18 -3.31 O2 Reaction step 21. @@ -9640,72 +9640,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 468.56 atmospheres (Peng-Robinson calculation) +Total pressure: 468.27 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.29e-02 liters/mole - P * Vm / RT: 0.80922 (Compressibility Factor Z) + P * Vm / RT: 0.80852 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.66 4.578e+02 0.465 1.753e+01 1.848e+01 9.419e-01 -H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02 +CO2(g) 2.66 4.575e+02 0.465 1.754e+01 1.848e+01 9.423e-01 +H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.536e+00 1.524e+00 + C 1.532e+00 1.520e+00 ----------------------------Description of solution---------------------------- - pH = 3.059 Charge balance - pe = 11.115 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1099 - Density (g/cm3) = 1.00407 - Volume (L) = 1.12934 + pH = 3.060 Charge balance + pe = 11.221 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1098 + Density (g/cm3) = 1.00384 + Volume (L) = 1.12921 Activity of water = 0.974 - Ionic strength = 9.052e-04 + Ionic strength = 9.039e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.536e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.532e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 468.56 - Electrical balance (eq) = -1.206e-09 + Pressure (atm) = 468.27 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.101451e+02 - Total O = 5.812017e+01 + Iterations = 29 + Total H = 1.101446e+02 + Total O = 5.811171e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.052e-04 8.724e-04 -3.043 -3.059 -0.016 0.00 - OH- 9.982e-10 9.601e-10 -9.001 -9.018 -0.017 -7.67 + H+ 9.039e-04 8.712e-04 -3.044 -3.060 -0.016 0.00 + OH- 9.993e-10 9.612e-10 -9.000 -9.017 -0.017 -7.67 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.968 -97.968 0.000 32.22 -C(4) 1.536e+00 - CO2 1.535e+00 1.535e+00 0.186 0.186 0.000 27.44 - HCO3- 9.052e-04 8.713e-04 -3.043 -3.060 -0.017 25.81 - CO3-2 1.288e-10 1.105e-10 -9.890 -9.957 -0.066 -4.24 -H(0) 2.260e-32 - H2 1.130e-32 1.130e-32 -31.947 -31.947 0.000 28.38 -O(0) 6.064e-10 - O2 3.032e-10 3.033e-10 -9.518 -9.518 0.000 32.55 + CH4 0.000e+00 0.000e+00 -98.821 -98.821 0.000 32.22 +C(4) 1.532e+00 + CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 27.54 + HCO3- 9.039e-04 8.701e-04 -3.044 -3.060 -0.017 25.90 + CO3-2 1.410e-10 1.210e-10 -9.851 -9.917 -0.066 -10.12 +H(0) 1.384e-32 + H2 6.919e-33 6.920e-33 -32.160 -32.160 0.000 28.38 +O(0) 1.619e-09 + O2 8.095e-10 8.097e-10 -9.092 -9.092 0.000 32.55 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 469 atm) + Phase SI log IAP log K(373 K, 468 atm) - CH4(g) -94.69 -97.97 -3.28 CH4 - CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.8 atm, phi 0.465. - H2(g) -28.66 -31.95 -3.29 H2 + CH4(g) -95.54 -98.82 -3.28 CH4 + CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.5 atm, phi 0.465. + H2(g) -28.87 -32.16 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. - O2(g) -6.19 -9.52 -3.33 O2 + O2(g) -5.76 -9.09 -3.33 O2 Reaction step 22. @@ -9731,72 +9731,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 531.88 atmospheres (Peng-Robinson calculation) +Total pressure: 531.49 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 5.03e-02 liters/mole - P * Vm / RT: 0.87397 (Compressibility Factor Z) + P * Vm / RT: 0.87311 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.72 5.196e+02 0.456 1.848e+01 1.942e+01 9.412e-01 -H2O(g) 1.09 1.224e+01 0.108 4.337e-01 4.575e-01 2.382e-02 +CO2(g) 2.72 5.193e+02 0.456 1.848e+01 1.942e+01 9.416e-01 +H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.596e+00 1.583e+00 + C 1.591e+00 1.578e+00 ----------------------------Description of solution---------------------------- - pH = 3.040 Charge balance - pe = 11.134 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1150 - Density (g/cm3) = 1.00643 - Volume (L) = 1.13169 + pH = 3.041 Charge balance + pe = 11.240 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1148 + Density (g/cm3) = 1.00620 + Volume (L) = 1.13152 Activity of water = 0.973 - Ionic strength = 9.468e-04 + Ionic strength = 9.453e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.596e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.591e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 531.88 - Electrical balance (eq) = -1.205e-09 + Pressure (atm) = 531.49 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 - Total H = 1.100974e+02 - Total O = 5.821394e+01 + Total H = 1.100968e+02 + Total O = 5.820458e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.468e-04 9.119e-04 -3.024 -3.040 -0.016 0.00 - OH- 1.010e-09 9.708e-10 -8.996 -9.013 -0.017 -7.86 + H+ 9.453e-04 9.106e-04 -3.024 -3.041 -0.016 0.00 + OH- 1.011e-09 9.720e-10 -8.995 -9.012 -0.017 -7.86 H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.975 -97.975 0.000 32.22 -C(4) 1.596e+00 - CO2 1.595e+00 1.595e+00 0.203 0.203 0.000 28.20 - HCO3- 9.468e-04 9.107e-04 -3.024 -3.041 -0.017 25.95 - CO3-2 1.364e-10 1.168e-10 -9.865 -9.933 -0.067 -3.69 -H(0) 2.140e-32 - H2 1.070e-32 1.070e-32 -31.971 -31.971 0.000 28.35 -O(0) 6.067e-10 - O2 3.033e-10 3.034e-10 -9.518 -9.518 0.000 32.40 + CH4 0.000e+00 0.000e+00 -98.828 -98.828 0.000 32.22 +C(4) 1.591e+00 + CO2 1.590e+00 1.591e+00 0.201 0.202 0.000 28.29 + HCO3- 9.453e-04 9.093e-04 -3.024 -3.041 -0.017 26.04 + CO3-2 1.505e-10 1.289e-10 -9.822 -9.890 -0.067 -9.30 +H(0) 1.310e-32 + H2 6.551e-33 6.552e-33 -32.184 -32.184 0.000 28.35 +O(0) 1.620e-09 + O2 8.099e-10 8.100e-10 -9.092 -9.091 0.000 32.40 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 532 atm) + Phase SI log IAP log K(373 K, 531 atm) - CH4(g) -94.67 -97.97 -3.31 CH4 - CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.6 atm, phi 0.456. - H2(g) -28.66 -31.97 -3.31 H2 + CH4(g) -95.52 -98.83 -3.31 CH4 + CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.3 atm, phi 0.456. + H2(g) -28.87 -32.18 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. - O2(g) -6.16 -9.52 -3.36 O2 + O2(g) -5.73 -9.09 -3.36 O2 Reaction step 23. @@ -9822,72 +9822,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 607.13 atmospheres (Peng-Robinson calculation) +Total pressure: 606.61 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.80e-02 liters/mole - P * Vm / RT: 0.95145 (Compressibility Factor Z) + P * Vm / RT: 0.95041 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.77 5.932e+02 0.452 1.942e+01 2.036e+01 9.425e-01 -H2O(g) 1.14 1.396e+01 0.099 4.575e-01 4.791e-01 2.163e-02 +CO2(g) 2.77 5.927e+02 0.452 1.942e+01 2.036e+01 9.430e-01 +H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.654e+00 1.640e+00 + C 1.649e+00 1.635e+00 ----------------------------Description of solution---------------------------- pH = 3.019 Charge balance - pe = 11.154 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1208 - Density (g/cm3) = 1.00895 - Volume (L) = 1.13378 + pe = 11.260 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1206 + Density (g/cm3) = 1.00873 + Volume (L) = 1.13357 Activity of water = 0.972 - Ionic strength = 9.952e-04 - Mass of water (kg) = 9.914e-01 - Total alkalinity (eq/kg) = 1.216e-09 - Total CO2 (mol/kg) = 1.654e+00 + Ionic strength = 9.936e-04 + Mass of water (kg) = 9.913e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.649e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 607.13 - Electrical balance (eq) = -1.205e-09 + Pressure (atm) = 606.61 + Electrical balance (eq) = -1.207e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.100542e+02 - Total O = 5.830723e+01 + Iterations = 21 + Total H = 1.100534e+02 + Total O = 5.829698e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.952e-04 9.579e-04 -3.002 -3.019 -0.017 0.00 - OH- 1.028e-09 9.878e-10 -8.988 -9.005 -0.018 -8.08 + H+ 9.936e-04 9.564e-04 -3.003 -3.019 -0.017 0.00 + OH- 1.030e-09 9.890e-10 -8.987 -9.005 -0.018 -8.08 H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.985 -97.985 0.000 32.22 -C(4) 1.654e+00 - CO2 1.653e+00 1.654e+00 0.218 0.218 0.000 29.06 - HCO3- 9.952e-04 9.566e-04 -3.002 -3.019 -0.017 26.11 - CO3-2 1.458e-10 1.245e-10 -9.836 -9.905 -0.069 -3.07 -H(0) 2.006e-32 - H2 1.003e-32 1.003e-32 -31.999 -31.999 0.000 28.33 -O(0) 6.069e-10 - O2 3.034e-10 3.035e-10 -9.518 -9.518 0.000 32.23 + CH4 0.000e+00 0.000e+00 -98.839 -98.839 0.000 32.22 +C(4) 1.649e+00 + CO2 1.648e+00 1.649e+00 0.217 0.217 0.000 29.15 + HCO3- 9.936e-04 9.550e-04 -3.003 -3.020 -0.017 26.20 + CO3-2 1.621e-10 1.384e-10 -9.790 -9.859 -0.069 -8.37 +H(0) 1.228e-32 + H2 6.142e-33 6.143e-33 -32.212 -32.212 0.000 28.33 +O(0) 1.620e-09 + O2 8.102e-10 8.104e-10 -9.091 -9.091 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 607 atm) - CH4(g) -94.64 -97.99 -3.34 CH4 - CO2(g) 2.43 0.22 -2.21 CO2 Pressure 593.2 atm, phi 0.452. - H2(g) -28.65 -32.00 -3.34 H2 + CH4(g) -95.50 -98.84 -3.34 CH4 + CO2(g) 2.43 0.22 -2.21 CO2 Pressure 592.7 atm, phi 0.452. + H2(g) -28.87 -32.21 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. - O2(g) -6.13 -9.52 -3.39 O2 + O2(g) -5.70 -9.09 -3.39 O2 Reaction step 24. @@ -9913,72 +9913,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 697.15 atmospheres (Peng-Robinson calculation) +Total pressure: 696.47 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters - Molar volume: 4.59e-02 liters/mole - P * Vm / RT: 1.04413 (Compressibility Factor Z) + Molar volume: 4.58e-02 liters/mole + P * Vm / RT: 1.04285 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.83 6.812e+02 0.452 2.036e+01 2.131e+01 9.472e-01 -H2O(g) 1.20 1.592e+01 0.091 4.791e-01 4.980e-01 1.886e-02 +CO2(g) 2.83 6.806e+02 0.452 2.036e+01 2.131e+01 9.475e-01 +H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.708e+00 1.693e+00 + C 1.703e+00 1.688e+00 ----------------------------Description of solution---------------------------- - pH = 2.995 Charge balance - pe = 11.177 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1277 - Density (g/cm3) = 1.01163 - Volume (L) = 1.13530 + pH = 2.996 Charge balance + pe = 11.283 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1274 + Density (g/cm3) = 1.01141 + Volume (L) = 1.13505 Activity of water = 0.971 - Ionic strength = 1.052e-03 + Ionic strength = 1.050e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.708e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.703e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 697.15 - Electrical balance (eq) = -1.204e-09 + Pressure (atm) = 696.47 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 - Total H = 1.100164e+02 - Total O = 5.839405e+01 + Total H = 1.100156e+02 + Total O = 5.838301e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 0.00 - OH- 1.056e-09 1.013e-09 -8.976 -8.994 -0.018 -8.33 - H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22 + H+ 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 0.00 + OH- 1.057e-09 1.015e-09 -8.976 -8.994 -0.018 -8.33 + H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.000 -98.000 0.000 32.22 -C(4) 1.708e+00 - CO2 1.707e+00 1.708e+00 0.232 0.232 0.000 30.05 - HCO3- 1.052e-03 1.011e-03 -2.978 -2.995 -0.018 26.30 - CO3-2 1.575e-10 1.340e-10 -9.803 -9.873 -0.070 -2.36 -H(0) 1.858e-32 - H2 9.290e-33 9.292e-33 -32.032 -32.032 0.000 28.30 -O(0) 6.071e-10 - O2 3.036e-10 3.036e-10 -9.518 -9.518 0.000 32.03 + CH4 0.000e+00 0.000e+00 -98.853 -98.853 0.000 32.22 +C(4) 1.703e+00 + CO2 1.702e+00 1.702e+00 0.231 0.231 0.000 30.12 + HCO3- 1.050e-03 1.009e-03 -2.979 -2.996 -0.018 26.38 + CO3-2 1.764e-10 1.501e-10 -9.753 -9.824 -0.070 -7.30 +H(0) 1.138e-32 + H2 5.689e-33 5.690e-33 -32.245 -32.245 0.000 28.30 +O(0) 1.621e-09 + O2 8.105e-10 8.107e-10 -9.091 -9.091 0.000 32.03 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 697 atm) + Phase SI log IAP log K(373 K, 696 atm) - CH4(g) -94.62 -98.00 -3.38 CH4 - CO2(g) 2.49 0.23 -2.26 CO2 Pressure 681.2 atm, phi 0.452. - H2(g) -28.65 -32.03 -3.38 H2 + CH4(g) -95.47 -98.85 -3.38 CH4 + CO2(g) 2.49 0.23 -2.26 CO2 Pressure 680.6 atm, phi 0.452. + H2(g) -28.86 -32.24 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. - O2(g) -6.09 -9.52 -3.43 O2 + O2(g) -5.66 -9.09 -3.43 O2 Reaction step 25. @@ -10004,72 +10004,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 805.91 atmospheres (Peng-Robinson calculation) +Total pressure: 805.01 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.39e-02 liters/mole - P * Vm / RT: 1.15550 (Compressibility Factor Z) + P * Vm / RT: 1.15391 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.90 7.877e+02 0.460 2.131e+01 2.226e+01 9.569e-01 -H2O(g) 1.26 1.817e+01 0.085 4.980e-01 5.134e-01 1.541e-02 +CO2(g) 2.90 7.869e+02 0.459 2.131e+01 2.227e+01 9.571e-01 +H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.752e+00 1.736e+00 + C 1.747e+00 1.730e+00 ----------------------------Description of solution---------------------------- - pH = 2.968 Charge balance - pe = 11.202 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1359 - Density (g/cm3) = 1.01447 - Volume (L) = 1.13580 + pH = 2.969 Charge balance + pe = 11.308 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1356 + Density (g/cm3) = 1.01427 + Volume (L) = 1.13551 Activity of water = 0.970 - Ionic strength = 1.121e-03 + Ionic strength = 1.119e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.752e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.747e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 805.91 - Electrical balance (eq) = -1.204e-09 + Pressure (atm) = 805.01 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 - Total H = 1.099856e+02 - Total O = 5.846487e+01 + Total H = 1.099846e+02 + Total O = 5.845330e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 0.00 - OH- 1.096e-09 1.051e-09 -8.960 -8.978 -0.018 -8.61 - H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15 + H+ 1.119e-03 1.075e-03 -2.951 -2.969 -0.017 0.00 + OH- 1.098e-09 1.053e-09 -8.959 -8.978 -0.018 -8.61 + H2O 5.551e+01 9.703e-01 1.744 -0.013 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.020 -98.020 0.000 32.22 -C(4) 1.752e+00 - CO2 1.751e+00 1.752e+00 0.243 0.243 0.000 31.16 - HCO3- 1.121e-03 1.076e-03 -2.950 -2.968 -0.018 26.51 - CO3-2 1.723e-10 1.460e-10 -9.764 -9.836 -0.072 -1.55 -H(0) 1.695e-32 - H2 8.474e-33 8.476e-33 -32.072 -32.072 0.000 28.27 -O(0) 6.073e-10 - O2 3.036e-10 3.037e-10 -9.518 -9.518 0.000 31.81 + CH4 0.000e+00 0.000e+00 -98.873 -98.873 0.000 32.22 +C(4) 1.747e+00 + CO2 1.746e+00 1.746e+00 0.242 0.242 0.000 31.23 + HCO3- 1.119e-03 1.073e-03 -2.951 -2.969 -0.018 26.59 + CO3-2 1.943e-10 1.647e-10 -9.711 -9.783 -0.072 -6.08 +H(0) 1.038e-32 + H2 5.191e-33 5.192e-33 -32.285 -32.285 0.000 28.27 +O(0) 1.621e-09 + O2 8.107e-10 8.109e-10 -9.091 -9.091 0.000 31.81 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 806 atm) + Phase SI log IAP log K(373 K, 805 atm) - CH4(g) -94.59 -98.02 -3.43 CH4 - CO2(g) 2.56 0.24 -2.32 CO2 Pressure 787.7 atm, phi 0.460. - H2(g) -28.65 -32.07 -3.42 H2 + CH4(g) -95.44 -98.87 -3.43 CH4 + CO2(g) 2.56 0.24 -2.32 CO2 Pressure 786.9 atm, phi 0.459. + H2(g) -28.86 -32.28 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. - O2(g) -6.04 -9.52 -3.48 O2 + O2(g) -5.61 -9.09 -3.48 O2 Reaction step 26. @@ -10095,72 +10095,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 939.21 atmospheres (Peng-Robinson calculation) +Total pressure: 937.98 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.21e-02 liters/mole - P * Vm / RT: 1.29076 (Compressibility Factor Z) + P * Vm / RT: 1.28875 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.96 9.185e+02 0.476 2.226e+01 2.324e+01 9.745e-01 -H2O(g) 1.32 2.073e+01 0.080 5.134e-01 5.245e-01 1.114e-02 +CO2(g) 2.96 9.173e+02 0.476 2.227e+01 2.324e+01 9.745e-01 +H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.778e+00 1.762e+00 + C 1.773e+00 1.756e+00 ----------------------------Description of solution---------------------------- - pH = 2.937 Charge balance - pe = 11.231 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1460 - Density (g/cm3) = 1.01752 - Volume (L) = 1.13453 + pH = 2.938 Charge balance + pe = 11.337 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1457 + Density (g/cm3) = 1.01734 + Volume (L) = 1.13422 Activity of water = 0.970 - Ionic strength = 1.205e-03 + Ionic strength = 1.202e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.778e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.773e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 939.21 - Electrical balance (eq) = -1.203e-09 + Pressure (atm) = 937.98 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 - Total H = 1.099633e+02 - Total O = 5.850478e+01 + Total H = 1.099622e+02 + Total O = 5.849317e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.205e-03 1.157e-03 -2.919 -2.937 -0.018 0.00 - OH- 1.156e-09 1.107e-09 -8.937 -8.956 -0.019 -8.93 - H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05 + H+ 1.202e-03 1.154e-03 -2.920 -2.938 -0.018 0.00 + OH- 1.158e-09 1.108e-09 -8.936 -8.955 -0.019 -8.92 + H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.046 -98.046 0.000 32.22 -C(4) 1.778e+00 - CO2 1.777e+00 1.778e+00 0.250 0.250 0.000 32.44 - HCO3- 1.205e-03 1.155e-03 -2.919 -2.937 -0.018 26.75 - CO3-2 1.914e-10 1.615e-10 -9.718 -9.792 -0.074 -0.61 -H(0) 1.516e-32 - H2 7.578e-33 7.581e-33 -32.120 -32.120 0.000 28.23 -O(0) 6.074e-10 - O2 3.037e-10 3.038e-10 -9.518 -9.517 0.000 31.55 + CH4 0.000e+00 0.000e+00 -98.899 -98.899 0.000 32.22 +C(4) 1.773e+00 + CO2 1.772e+00 1.772e+00 0.248 0.248 0.000 32.49 + HCO3- 1.202e-03 1.152e-03 -2.920 -2.939 -0.018 26.83 + CO3-2 2.171e-10 1.832e-10 -9.663 -9.737 -0.074 -4.69 +H(0) 9.286e-33 + H2 4.643e-33 4.644e-33 -32.333 -32.333 0.000 28.23 +O(0) 1.622e-09 + O2 8.109e-10 8.111e-10 -9.091 -9.091 0.000 31.56 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 939 atm) + Phase SI log IAP log K(373 K, 938 atm) - CH4(g) -94.55 -98.05 -3.49 CH4 - CO2(g) 2.64 0.25 -2.39 CO2 Pressure 918.5 atm, phi 0.476. - H2(g) -28.64 -32.12 -3.48 H2 - H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. - O2(g) -5.98 -9.52 -3.53 O2 + CH4(g) -95.41 -98.90 -3.49 CH4 + CO2(g) 2.64 0.25 -2.39 CO2 Pressure 917.3 atm, phi 0.476. + H2(g) -28.86 -32.33 -3.48 H2 + H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.7 atm, phi 0.080. + O2(g) -5.56 -9.09 -3.53 O2 Reaction step 27. @@ -10186,72 +10186,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1106.10 atmospheres (Peng-Robinson calculation) +Total pressure: 1104.33 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.04e-02 liters/mole - P * Vm / RT: 1.45815 (Compressibility Factor Z) + P * Vm / RT: 1.45548 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.03 1.082e+03 0.507 2.324e+01 2.424e+01 1.004e+00 -H2O(g) 1.37 2.368e+01 0.077 5.245e-01 5.303e-01 5.798e-03 +CO2(g) 3.03 1.081e+03 0.507 2.324e+01 2.425e+01 1.004e+00 +H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.774e+00 1.757e+00 + C 1.769e+00 1.752e+00 ----------------------------Description of solution---------------------------- - pH = 2.901 Charge balance - pe = 11.264 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1588 - Density (g/cm3) = 1.02085 - Volume (L) = 1.13033 + pH = 2.902 Charge balance + pe = 11.369 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1583 + Density (g/cm3) = 1.02070 + Volume (L) = 1.13004 Activity of water = 0.970 - Ionic strength = 1.311e-03 + Ionic strength = 1.307e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.215e-09 - Total CO2 (mol/kg) = 1.774e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.769e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 1106.10 - Electrical balance (eq) = -1.203e-09 + Pressure (atm) = 1104.33 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 35 - Total H = 1.099517e+02 - Total O = 5.849044e+01 + Total H = 1.099504e+02 + Total O = 5.847972e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 0.00 - OH- 1.245e-09 1.191e-09 -8.905 -8.924 -0.019 -9.29 - H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94 + H+ 1.307e-03 1.253e-03 -2.884 -2.902 -0.018 0.00 + OH- 1.247e-09 1.192e-09 -8.904 -8.924 -0.019 -9.29 + H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 17.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.082 -98.082 0.000 32.22 -C(4) 1.774e+00 - CO2 1.773e+00 1.774e+00 0.249 0.249 0.000 33.90 - HCO3- 1.311e-03 1.255e-03 -2.882 -2.901 -0.019 27.03 - CO3-2 2.170e-10 1.821e-10 -9.664 -9.740 -0.076 0.46 -H(0) 1.319e-32 - H2 6.597e-33 6.599e-33 -32.181 -32.181 0.000 28.19 -O(0) 6.075e-10 - O2 3.037e-10 3.038e-10 -9.517 -9.517 0.000 31.26 + CH4 0.000e+00 0.000e+00 -98.935 -98.935 0.000 32.22 +C(4) 1.769e+00 + CO2 1.768e+00 1.768e+00 0.247 0.248 0.000 33.93 + HCO3- 1.307e-03 1.251e-03 -2.884 -2.903 -0.019 27.10 + CO3-2 2.467e-10 2.071e-10 -9.608 -9.684 -0.076 -3.07 +H(0) 8.088e-33 + H2 4.044e-33 4.045e-33 -32.393 -32.393 0.000 28.19 +O(0) 1.622e-09 + O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 31.26 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 1106 atm) + Phase SI log IAP log K(373 K, 1104 atm) - CH4(g) -94.51 -98.08 -3.57 CH4 - CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1082.4 atm, phi 0.507. - H2(g) -28.64 -32.18 -3.54 H2 + CH4(g) -95.37 -98.94 -3.57 CH4 + CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1080.7 atm, phi 0.507. + H2(g) -28.85 -32.39 -3.54 H2 H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. - O2(g) -5.91 -9.52 -3.60 O2 + O2(g) -5.49 -9.09 -3.60 O2 Reaction step 28. @@ -10277,72 +10277,72 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1321.82 atmospheres (Peng-Robinson calculation) +Total pressure: 1319.07 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.87e-02 liters/mole - P * Vm / RT: 1.67152 (Compressibility Factor Z) + P * Vm / RT: 1.66777 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 3.11 1.295e+03 0.562 2.424e+01 2.530e+01 1.053e+00 -H2O(g) 1.43 2.709e+01 0.076 5.303e-01 5.292e-01 -1.129e-03 +CO2(g) 3.11 1.292e+03 0.561 2.425e+01 2.530e+01 1.052e+00 +H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.720e+00 1.704e+00 + C 1.717e+00 1.700e+00 ----------------------------Description of solution---------------------------- - pH = 2.858 Charge balance - pe = 11.303 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1755 - Density (g/cm3) = 1.02462 - Volume (L) = 1.12136 + pH = 2.859 Charge balance + pe = 11.408 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1748 + Density (g/cm3) = 1.02450 + Volume (L) = 1.12114 Activity of water = 0.971 - Ionic strength = 1.450e-03 + Ionic strength = 1.445e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.213e-09 - Total CO2 (mol/kg) = 1.720e+00 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.717e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 1321.82 - Electrical balance (eq) = -1.202e-09 + Pressure (atm) = 1319.07 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 - Total H = 1.099540e+02 - Total O = 5.838492e+01 + Total H = 1.099524e+02 + Total O = 5.837679e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.450e-03 1.388e-03 -2.839 -2.858 -0.019 0.00 - OH- 1.387e-09 1.324e-09 -8.858 -8.878 -0.020 -9.71 - H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81 + H+ 1.445e-03 1.383e-03 -2.840 -2.859 -0.019 0.00 + OH- 1.388e-09 1.325e-09 -8.858 -8.878 -0.020 -9.70 + H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.81 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -98.131 -98.131 0.000 32.22 -C(4) 1.720e+00 - CO2 1.719e+00 1.720e+00 0.235 0.235 0.000 35.61 - HCO3- 1.450e-03 1.386e-03 -2.839 -2.858 -0.020 27.36 - CO3-2 2.529e-10 2.109e-10 -9.597 -9.676 -0.079 1.73 -H(0) 1.105e-32 - H2 5.524e-33 5.526e-33 -32.258 -32.258 0.000 28.14 -O(0) 6.075e-10 - O2 3.037e-10 3.038e-10 -9.518 -9.517 0.000 30.92 + CH4 0.000e+00 0.000e+00 -98.984 -98.984 0.000 32.22 +C(4) 1.717e+00 + CO2 1.715e+00 1.716e+00 0.234 0.234 0.000 35.62 + HCO3- 1.445e-03 1.381e-03 -2.840 -2.860 -0.020 27.43 + CO3-2 2.867e-10 2.391e-10 -9.543 -9.621 -0.079 -1.17 +H(0) 6.777e-33 + H2 3.389e-33 3.390e-33 -32.470 -32.470 0.000 28.14 +O(0) 1.622e-09 + O2 8.110e-10 8.112e-10 -9.091 -9.091 0.000 30.92 ------------------------------Saturation indices------------------------------- - Phase SI log IAP log K(373 K, 1322 atm) + Phase SI log IAP log K(373 K, 1319 atm) - CH4(g) -94.46 -98.13 -3.67 CH4 - CO2(g) 2.86 0.24 -2.63 CO2 Pressure 1294.7 atm, phi 0.562. - H2(g) -28.63 -32.26 -3.63 H2 + CH4(g) -95.32 -98.98 -3.67 CH4 + CO2(g) 2.86 0.23 -2.63 CO2 Pressure 1292.0 atm, phi 0.561. + H2(g) -28.84 -32.47 -3.63 H2 H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. - O2(g) -5.82 -9.52 -3.69 O2 + O2(g) -5.40 -9.09 -3.69 O2 ------------------ @@ -10354,6 +10354,6 @@ Reading input data for simulation 5. ------------------------------------ ------------------------------ -End of Run after 0.18 Seconds. +End of Run after 0.17 Seconds. ------------------------------ diff --git a/ex3.out b/ex3.out index 9d981623..217a89f7 100644 --- a/ex3.out +++ b/ex3.out @@ -102,15 +102,15 @@ Using pure phase assemblage 1. Moles in assemblage 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 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-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 -1.655e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.650e-03 3.650e-03 - Ca 1.657e-03 1.657e-03 + C 3.646e-03 3.646e-03 + Ca 1.655e-03 1.655e-03 ----------------------------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 Volume (L) = 1.00318 Activity of water = 1.000 - Ionic strength = 4.858e-03 + Ionic strength = 4.853e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.313e-03 - Total CO2 (mol/kg) = 3.650e-03 + Total alkalinity (eq/kg) = 3.310e-03 + Total CO2 (mol/kg) = 3.646e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 - Total O = 5.551517e+01 + Total O = 5.551516e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.137e-07 1.981e-07 -6.670 -6.703 -0.033 -4.07 - H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00 + OH- 2.141e-07 1.985e-07 -6.669 -6.702 -0.033 -4.07 + 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 -C(-4) 1.423e-25 - CH4 1.423e-25 1.425e-25 -24.847 -24.846 0.000 32.22 -C(4) 3.650e-03 - HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.64 - CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26 - CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 +C(-4) 1.416e-25 + CH4 1.416e-25 1.417e-25 -24.849 -24.849 0.000 32.22 +C(4) 3.646e-03 + HCO3- 3.242e-03 3.014e-03 -2.489 -2.521 -0.032 24.76 + CO2 3.452e-04 3.456e-04 -3.462 -3.461 0.000 29.09 + 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 - CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -4.22 -Ca 1.657e-03 - Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.02 - CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 + CO3-2 3.709e-06 2.772e-06 -5.431 -5.557 -0.126 -5.36 +Ca 1.655e-03 + Ca+2 1.600e-03 1.195e-03 -2.796 -2.923 -0.127 -18.02 + 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 - CaOH+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0) -H(0) 5.087e-15 - H2 2.543e-15 2.546e-15 -14.595 -14.594 0.000 28.61 + CaOH+ 4.191e-09 3.889e-09 -8.378 -8.410 -0.032 (0) +H(0) 5.083e-15 + H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 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------------------------------- @@ -163,7 +163,7 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 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. H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -223,20 +223,20 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 + Specific Conductance (uS/cm, 25 oC) = 53275 Density (g/cm3) = 1.02327 - Volume (L) = 1.01472 + Volume (L) = 1.01471 Activity of water = 0.981 - Ionic strength = 6.745e-01 + Ionic strength = 6.747e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.257e-03 - Total CO2 (mol/kg) = 2.257e-03 + Total carbon (mol/kg) = 2.182e-03 + Total CO2 (mol/kg) = 2.182e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110148e+02 - Total O = 5.563032e+01 + Total H = 1.110147e+02 + Total O = 5.563009e+01 ----------------------------Distribution of species---------------------------- @@ -244,70 +244,70 @@ Initial solution 2. Seawater Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + 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 -C(4) 2.257e-03 - HCO3- 1.238e-03 8.360e-04 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.33 - CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 - CO2 9.888e-06 1.155e-05 -5.005 -4.937 0.067 30.26 +C(4) 2.182e-03 + HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 27.06 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 2.13 + MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 3.18 + CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -2.23 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 29.09 Ca 1.066e-02 - Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.69 - CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 - CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) + Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -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 3.568e-01 -0.247 -0.448 -0.200 18.79 H(0) 5.515e-37 H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 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+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) Na 4.854e-01 - Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 - NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) + Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.58 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.63 + NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 2.13 + NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 3.18 + NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) 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 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 - NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.63 + 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 -0.171 (0) 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 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 - 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------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 + Anhydrite -0.93 -5.20 -4.28 CaSO4 + Aragonite 0.61 -7.73 -8.34 CaCO3 + Calcite 0.75 -7.73 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 + CO2(g) -3.40 -4.86 -1.46 CO2 + Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -33.39 -36.49 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O @@ -358,8 +358,8 @@ Mixture 1. Elements Molality Moles - C 3.232e-03 3.232e-03 - Ca 4.358e-03 4.358e-03 + C 3.207e-03 3.206e-03 + Ca 4.357e-03 4.357e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -369,113 +369,113 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.263 Charge balance - pe = -1.689 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18711 + pH = 7.343 Charge balance + pe = -1.828 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18734 Density (g/cm3) = 1.00526 Volume (L) = 1.00651 Activity of water = 0.994 - Ionic strength = 2.085e-01 + Ionic strength = 2.088e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.041e-03 - Total CO2 (mol/kg) = 3.232e-03 + Total alkalinity (eq/kg) = 3.039e-03 + Total CO2 (mol/kg) = 3.207e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 15 - Total H = 1.110132e+02 - Total O = 5.554972e+01 + Iterations = 12 + Total H = 1.110131e+02 + Total O = 5.554964e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.622e-07 1.845e-07 -6.581 -6.734 -0.153 -3.48 - H+ 6.852e-08 5.454e-08 -7.164 -7.263 -0.099 0.00 + OH- 3.151e-07 2.216e-07 -6.502 -6.654 -0.153 -3.48 + 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 -C(-4) 1.307e-24 - CH4 1.307e-24 1.372e-24 -23.884 -23.863 0.021 32.22 -C(4) 3.232e-03 - HCO3- 2.374e-03 1.765e-03 -2.625 -2.753 -0.129 25.77 - NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 - CO2 2.075e-04 2.177e-04 -3.683 -3.662 0.021 30.26 - MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 - CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 - MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 - CO3-2 4.964e-06 1.518e-06 -5.304 -5.819 -0.515 -2.44 - CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 - NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 -Ca 4.358e-03 - Ca+2 3.978e-03 1.264e-03 -2.400 -2.898 -0.498 -17.20 - CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 - CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 - CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 - CaOH+ 5.133e-09 3.823e-09 -8.290 -8.418 -0.128 (0) - CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) +C(-4) 3.683e-24 + CH4 3.683e-24 3.864e-24 -23.434 -23.413 0.021 32.22 +C(4) 3.207e-03 + HCO3- 2.669e-03 1.984e-03 -2.574 -2.702 -0.129 25.61 + CO2 1.942e-04 2.038e-04 -3.712 -3.691 0.021 29.09 + MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72 + NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13 + CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88 + MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09 + CO3-2 6.708e-06 2.050e-06 -5.173 -5.688 -0.515 -3.81 + NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73 + CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60 +Ca 4.357e-03 + Ca+2 3.972e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20 + CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50 + CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88 + CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60 + CaOH+ 6.156e-09 4.584e-09 -8.211 -8.339 -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 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 9.576e-15 - H2 4.788e-15 5.023e-15 -14.320 -14.299 0.021 28.61 +H(0) 1.261e-14 + H2 6.306e-15 6.616e-15 -14.200 -14.179 0.021 28.61 K 3.173e-03 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+2 1.461e-02 4.966e-03 -1.835 -2.304 -0.469 -20.91 - MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 - MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 - MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 - MgOH+ 4.311e-07 3.286e-07 -6.365 -6.483 -0.118 (0) + Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91 + MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 + MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72 + MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09 + MgOH+ 5.172e-07 3.942e-07 -6.286 -6.404 -0.118 (0) Na 1.456e-01 - Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 - NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 - NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 - NaOH 1.889e-18 1.982e-18 -17.724 -17.703 0.021 (0) + Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.95 + NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22 + NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13 + NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73 + NaOH 2.274e-18 2.386e-18 -17.643 -17.622 0.021 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.808 -63.787 0.021 30.40 -S(-2) 1.879e-21 - HS- 1.424e-21 1.002e-21 -20.847 -20.999 -0.153 21.00 - H2S 4.553e-22 4.777e-22 -21.342 -21.321 0.021 37.16 - S-2 7.556e-27 2.218e-27 -26.122 -26.654 -0.532 (0) + O2 0.000e+00 0.000e+00 -64.047 -64.026 0.021 30.40 +S(-2) 4.516e-21 + HS- 3.567e-21 2.509e-21 -20.448 -20.600 -0.153 21.00 + H2S 9.492e-22 9.960e-22 -21.023 -21.002 0.021 37.16 + S-2 2.275e-26 6.675e-27 -25.643 -26.176 -0.533 (0) S(6) 8.777e-03 - SO4-2 5.501e-03 1.584e-03 -2.260 -2.800 -0.541 15.62 - MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 - NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 - CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 - KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0) - HSO4- 1.128e-08 8.399e-09 -7.948 -8.076 -0.128 40.66 - CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) + SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 15.62 + MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 + NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22 + CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50 + KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 (0) + HSO4- 9.386e-09 6.990e-09 -8.028 -8.156 -0.128 40.66 + CaHSO4+ 1.424e-10 1.060e-10 -9.847 -9.975 -0.128 (0) Si 2.215e-05 - H4SiO4 2.206e-05 2.314e-05 -4.656 -4.636 0.021 52.08 - H3SiO4- 8.749e-08 6.257e-08 -7.058 -7.204 -0.146 28.37 - H2SiO4-2 2.553e-13 7.804e-14 -12.593 -13.108 -0.515 (0) + H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.050e-07 7.511e-08 -6.979 -7.124 -0.146 28.38 + H2SiO4-2 3.683e-13 1.125e-13 -12.434 -12.949 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -1.42 -5.70 -4.28 CaSO4 - Aragonite -0.38 -8.72 -8.34 CaCO3 - Calcite -0.24 -8.72 -8.48 CaCO3 - CH4(g) -21.02 -23.86 -2.84 CH4 + Aragonite -0.25 -8.59 -8.34 CaCO3 + Calcite -0.11 -8.59 -8.48 CaCO3 + CH4(g) -20.57 -23.41 -2.84 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.20 -3.66 -1.46 CO2 - Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 + Chrysotile -4.33 27.87 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.23 -3.69 -1.46 CO2 + Dolomite 0.51 -16.58 -17.09 CaMg(CO3)2 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 - 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 - 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 - Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.90 10.86 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.80 10.86 18.66 Mg2Si3O7.5OH:3H2O 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 - 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 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 -Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.853e-03 +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 7.881e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.139e-03 3.139e-03 - Ca 1.212e-02 1.212e-02 + C 3.046e-03 3.046e-03 + Ca 1.208e-02 1.208e-02 Cl 1.697e-01 1.697e-01 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 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.083 Charge balance - pe = 10.853 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18770 - Density (g/cm3) = 1.00534 - Volume (L) = 1.00654 + pH = 7.053 Charge balance + pe = -1.710 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18785 + Density (g/cm3) = 1.00533 + Volume (L) = 1.00653 Activity of water = 0.994 - Ionic strength = 2.090e-01 + Ionic strength = 2.091e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.855e-03 - Total CO2 (mol/kg) = 3.139e-03 + Total alkalinity (eq/kg) = 2.718e-03 + Total CO2 (mol/kg) = 3.046e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 14 - Total H = 1.110132e+02 - Total O = 5.554944e+01 + Iterations = 5 + Total H = 1.110131e+02 + Total O = 5.554916e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.733e-07 1.219e-07 -6.761 -6.914 -0.153 -3.48 - H+ 1.037e-07 8.253e-08 -6.984 -7.083 -0.099 0.00 + OH- 1.616e-07 1.137e-07 -6.791 -6.944 -0.153 -3.48 + 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 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.621 -122.600 0.021 32.22 -C(4) 3.139e-03 - HCO3- 2.235e-03 1.662e-03 -2.651 -2.779 -0.129 25.77 - NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 - CO2 2.956e-04 3.102e-04 -3.529 -3.508 0.021 30.26 - CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88 - MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 +C(-4) 1.540e-22 + CH4 1.540e-22 1.616e-22 -21.812 -21.792 0.021 32.22 +C(4) 3.046e-03 + HCO3- 2.407e-03 1.789e-03 -2.619 -2.747 -0.129 25.61 + CO2 3.413e-04 3.582e-04 -3.467 -3.446 0.021 29.09 + CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88 + NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13 + 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 - 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 - NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 -Ca 1.212e-02 - Ca+2 1.105e-02 3.508e-03 -1.957 -2.455 -0.498 -17.20 - CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 - CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88 +Ca 1.208e-02 + Ca+2 1.100e-02 3.494e-03 -1.958 -2.457 -0.498 -17.19 + CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50 + CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88 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) - CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) + CaOH+ 8.745e-09 6.512e-09 -8.058 -8.186 -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 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 1.813e-39 - H2 9.063e-40 9.510e-40 -39.043 -39.022 0.021 28.61 +H(0) 2.785e-14 + H2 1.393e-14 1.461e-14 -13.856 -13.835 0.021 28.61 K 3.173e-03 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) -Mg 8.667e-03 - Mg+2 7.650e-03 2.598e-03 -2.116 -2.585 -0.469 -20.91 - MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 - MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 + KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 (0) +Mg 8.639e-03 + Mg+2 7.620e-03 2.588e-03 -2.118 -2.587 -0.469 -20.91 + MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84 + 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 - 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+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 - NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 - NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 - NaOH 1.248e-18 1.309e-18 -17.904 -17.883 0.021 (0) -O(0) 8.682e-15 - O2 4.341e-15 4.555e-15 -14.362 -14.342 0.021 30.40 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.546 -119.699 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -119.862 -119.841 0.021 37.16 - S-2 0.000e+00 0.000e+00 -125.001 -125.534 -0.533 (0) + Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95 + NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22 + NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13 + NaCO3- 2.552e-06 1.900e-06 -5.593 -5.721 -0.128 0.73 + NaOH 1.166e-18 1.224e-18 -17.933 -17.912 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.736 -64.715 0.021 30.40 +S(-2) 2.582e-19 + HS- 1.700e-19 1.196e-19 -18.769 -18.922 -0.153 21.00 + H2S 8.819e-20 9.254e-20 -19.055 -19.034 0.021 37.16 + S-2 5.565e-25 1.632e-25 -24.255 -24.787 -0.533 (0) S(6) 8.777e-03 - SO4-2 5.654e-03 1.627e-03 -2.248 -2.789 -0.541 15.62 - NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 - CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 - MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 - KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0) - HSO4- 1.753e-08 1.305e-08 -7.756 -7.884 -0.128 40.66 - CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) + SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 15.62 + NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22 + CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50 + MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84 + KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 (0) + HSO4- 1.881e-08 1.400e-08 -7.726 -7.854 -0.128 40.66 + CaHSO4+ 7.899e-10 5.882e-10 -9.102 -9.230 -0.128 (0) Si 2.215e-05 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 - H2SiO4-2 1.117e-13 3.413e-14 -12.952 -13.467 -0.515 (0) + H3SiO4- 5.402e-08 3.862e-08 -7.267 -7.413 -0.146 28.38 + H2SiO4-2 9.719e-14 2.969e-14 -13.012 -13.527 -0.515 (0) ------------------------------Saturation indices------------------------------- 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 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 - Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.05 -3.51 -1.46 CO2 + Chrysotile -6.92 25.28 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.98 -3.45 -1.46 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 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 - 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 - 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 - Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -6.63 9.13 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.53 9.13 18.66 Mg2Si3O7.5OH:3H2O 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 - 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 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------------------------------ Elements Molality Moles - C 3.317e-03 3.317e-03 - Ca 4.443e-03 4.442e-03 + C 3.248e-03 3.248e-03 + Ca 4.398e-03 4.398e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 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---------------------------- - pH = 7.472 Charge balance - pe = 10.464 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18719 + pH = 7.437 Charge balance + pe = -2.095 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18738 Density (g/cm3) = 1.00526 - Volume (L) = 1.00652 + Volume (L) = 1.00651 Activity of water = 0.994 - Ionic strength = 2.087e-01 + Ionic strength = 2.089e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.210e-03 - Total CO2 (mol/kg) = 3.317e-03 + Total alkalinity (eq/kg) = 3.122e-03 + Total CO2 (mol/kg) = 3.248e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 12 - Total H = 1.110132e+02 - Total O = 5.554997e+01 + Iterations = 3 + Total H = 1.110131e+02 + Total O = 5.554977e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.242e-07 2.984e-07 -6.372 -6.525 -0.153 -3.48 - H+ 4.237e-08 3.372e-08 -7.373 -7.472 -0.099 0.00 + OH- 3.911e-07 2.751e-07 -6.408 -6.560 -0.153 -3.48 + 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 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.967 -122.946 0.021 32.22 -C(4) 3.317e-03 - HCO3- 2.489e-03 1.851e-03 -2.604 -2.733 -0.129 25.77 - NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 - MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 - CO2 1.345e-04 1.411e-04 -3.871 -3.850 0.021 30.26 - CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88 - MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 - CO3-2 8.421e-06 2.574e-06 -5.075 -5.589 -0.515 -2.44 +C(-4) 7.346e-23 + CH4 7.346e-23 7.708e-23 -22.134 -22.113 0.021 32.22 +C(4) 3.248e-03 + HCO3- 2.730e-03 2.030e-03 -2.564 -2.693 -0.129 25.61 + MgHCO3+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72 + CO2 1.600e-04 1.679e-04 -3.796 -3.775 0.021 29.09 + NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13 + CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 + MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09 + 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 - NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 -Ca 4.443e-03 - Ca+2 4.052e-03 1.287e-03 -2.392 -2.890 -0.498 -17.20 - CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 - CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88 +Ca 4.398e-03 + Ca+2 4.008e-03 1.273e-03 -2.397 -2.895 -0.498 -17.20 + CaSO4 3.415e-04 3.583e-04 -3.467 -3.446 0.021 7.50 + CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 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) - CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) + CaOH+ 7.710e-09 5.742e-09 -8.113 -8.241 -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 1.209e-01 -0.770 -0.918 -0.147 18.47 -H(0) 1.809e-39 - H2 9.046e-40 9.491e-40 -39.044 -39.023 0.021 28.61 +H(0) 2.797e-14 + H2 1.399e-14 1.468e-14 -13.854 -13.833 0.021 28.61 K 3.173e-03 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) Mg 1.652e-02 - Mg+2 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.91 - MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 - MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 - MgOH+ 6.968e-07 5.311e-07 -6.157 -6.275 -0.118 (0) + Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91 + MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 + MgHCO3+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72 + MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09 + MgOH+ 6.418e-07 4.891e-07 -6.193 -6.311 -0.118 (0) Na 1.456e-01 - Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 - NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 - NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 - NaOH 3.054e-18 3.204e-18 -17.515 -17.494 0.021 (0) -O(0) 8.718e-15 - O2 4.359e-15 4.573e-15 -14.361 -14.340 0.021 30.40 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.950 -120.103 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -120.654 -120.634 0.021 37.16 - S-2 0.000e+00 0.000e+00 -125.017 -125.549 -0.532 (0) + Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95 + NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22 + NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13 + NaCO3- 7.005e-06 5.217e-06 -5.155 -5.283 -0.128 0.73 + NaOH 2.822e-18 2.962e-18 -17.549 -17.528 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.739 -64.718 0.021 30.40 +S(-2) 8.445e-20 + HS- 6.954e-20 4.891e-20 -19.158 -19.311 -0.153 21.00 + H2S 1.491e-20 1.564e-20 -19.827 -19.806 0.021 37.16 + S-2 5.507e-25 1.615e-25 -24.259 -24.792 -0.533 (0) S(6) 8.777e-03 - SO4-2 5.498e-03 1.583e-03 -2.260 -2.801 -0.541 15.62 - MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 - CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 + SO4-2 5.501e-03 1.583e-03 -2.260 -2.801 -0.541 15.62 + MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 + NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22 + 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) - HSO4- 6.968e-09 5.189e-09 -8.157 -8.285 -0.128 40.66 - CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) + HSO4- 7.559e-09 5.629e-09 -8.122 -8.250 -0.128 40.66 + CaHSO4+ 1.157e-10 8.614e-11 -9.937 -10.065 -0.128 (0) Si 2.215e-05 - H4SiO4 2.201e-05 2.309e-05 -4.657 -4.637 0.021 52.08 - H3SiO4- 1.412e-07 1.010e-07 -6.850 -6.996 -0.146 28.37 - H2SiO4-2 6.664e-13 2.037e-13 -12.176 -12.691 -0.515 (0) + H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.303e-07 9.314e-08 -6.885 -7.031 -0.146 28.37 + H2SiO4-2 5.670e-13 1.732e-13 -12.246 -12.761 -0.515 (0) ------------------------------Saturation indices------------------------------- 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 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 - Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.39 -3.85 -1.46 CO2 + Chrysotile -3.77 28.43 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.31 -3.77 -1.46 CO2 Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 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 - 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 - 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 - Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O 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 - Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 + Talc -2.23 19.17 21.40 Mg3Si4O10(OH)2 ------------------ diff --git a/ex4.out b/ex4.out index 87b923bd..0ce00100 100644 --- a/ex4.out +++ b/ex4.out @@ -54,7 +54,7 @@ Initial solution 1. Precipitation from Central Oklahoma 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 Cl 6.657e-06 6.657e-06 K 9.207e-07 9.207e-07 @@ -75,7 +75,7 @@ Initial solution 1. Precipitation from Central Oklahoma Ionic strength = 8.839e-05 Mass of water (kg) = 1.000e+00 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 Electrical balance (eq) = 2.581e-05 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 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 -C(4) 1.112e-05 - CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 - HCO3- 1.558e-07 1.541e-07 -6.807 -6.812 -0.005 24.57 - CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 - MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 - NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 - CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.46 - CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 - MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 - NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 +C(4) 1.109e-05 + CO2 1.093e-05 1.093e-05 -4.961 -4.961 0.000 29.09 + HCO3- 1.554e-07 1.537e-07 -6.809 -6.813 -0.005 24.69 + CaHCO3+ 1.815e-11 1.795e-11 -10.741 -10.746 -0.005 9.65 + MgHCO3+ 3.071e-12 3.038e-12 -11.513 -11.517 -0.005 5.46 + NaHCO3 5.244e-13 5.244e-13 -12.280 -12.280 0.000 2.13 + CO3-2 2.381e-13 2.280e-13 -12.623 -12.642 -0.019 -5.59 + CaCO3 3.506e-15 3.506e-15 -14.455 -14.455 0.000 -14.60 + MgCO3 3.674e-16 3.674e-16 -15.435 -15.435 0.000 -17.09 + NaCO3- 2.604e-17 2.575e-17 -16.584 -16.589 -0.005 -0.64 Ca 9.581e-06 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 - 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) 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 6.584e-06 -5.177 -5.181 -0.005 18.05 H(0) 1.416e-20 @@ -124,9 +124,9 @@ K 9.207e-07 Mg 1.769e-06 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 - 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) - 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 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) @@ -136,8 +136,8 @@ N(5) 1.692e-05 Na 6.133e-06 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 - NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 - NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 + NaHCO3 5.244e-13 5.244e-13 -12.280 -12.280 0.000 2.13 + 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) O(0) 0.000e+00 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 Calcite -9.20 -17.68 -8.48 CaCO3 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 H2(g) -17.05 -20.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -196,7 +196,7 @@ Reaction 1. Elements Molality Moles - C 2.222e-04 1.112e-05 + C 2.216e-04 1.109e-05 Ca 1.916e-04 9.581e-06 Cl 1.331e-04 6.657e-06 K 1.841e-05 9.207e-07 @@ -216,7 +216,7 @@ Reaction 1. Ionic strength = 1.531e-03 Mass of water (kg) = 5.002e-02 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 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 @@ -229,28 +229,28 @@ Reaction 1. Log Log Log mole V 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-04 - CO2 2.221e-04 2.222e-04 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + CH4 0.000e+00 0.000e+00 -136.687 -136.687 0.000 32.22 +C(4) 2.216e-04 + CO2 2.215e-04 2.216e-04 -3.655 -3.655 0.000 29.09 + HCO3- 1.448e-07 1.387e-07 -6.839 -6.858 -0.019 24.72 + CaHCO3+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68 + MgHCO3+ 4.852e-11 4.644e-11 -10.314 -10.333 -0.019 5.48 + NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13 + CO3-2 1.087e-14 9.151e-15 -13.964 -14.039 -0.075 -5.48 + CaCO3 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60 + MgCO3 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09 + NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60 Ca 1.916e-04 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 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) - 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 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 @@ -261,9 +261,9 @@ K 1.841e-05 Mg 3.536e-05 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 - 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) - 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 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) @@ -277,10 +277,10 @@ N(5) 1.601e-04 Na 1.226e-04 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 - NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13 + 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) -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 S(-2) 0.000e+00 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 CH4(g) -133.84 -136.69 -2.84 CH4 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 H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -353,7 +353,7 @@ Mixture 1. Elements Molality Moles - C 2.222e-04 2.223e-04 + C 2.216e-04 2.217e-04 Ca 1.916e-04 1.916e-04 Cl 1.331e-04 1.331e-04 K 1.841e-05 1.841e-05 @@ -373,7 +373,7 @@ Mixture 1. Ionic strength = 1.531e-03 Mass of water (kg) = 1.000e+00 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 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 @@ -386,28 +386,28 @@ Mixture 1. Log Log Log mole V 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-04 - CO2 2.221e-04 2.222e-04 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + CH4 0.000e+00 0.000e+00 -136.687 -136.687 0.000 32.22 +C(4) 2.216e-04 + CO2 2.215e-04 2.216e-04 -3.655 -3.655 0.000 29.09 + HCO3- 1.448e-07 1.387e-07 -6.839 -6.858 -0.019 24.72 + CaHCO3+ 2.887e-10 2.766e-10 -9.540 -9.558 -0.019 9.68 + MgHCO3+ 4.852e-11 4.644e-11 -10.314 -10.333 -0.019 5.48 + NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13 + CO3-2 1.087e-14 9.151e-15 -13.964 -14.039 -0.075 -5.48 + CaCO3 2.403e-15 2.404e-15 -14.619 -14.619 0.000 -14.60 + MgCO3 2.499e-16 2.500e-16 -15.602 -15.602 0.000 -17.09 + NaCO3- 2.088e-17 1.999e-17 -16.680 -16.699 -0.019 -0.60 Ca 1.916e-04 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 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) - 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 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 @@ -418,9 +418,9 @@ K 1.841e-05 Mg 3.536e-05 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 - 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) - 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 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) @@ -434,10 +434,10 @@ N(5) 1.601e-04 Na 1.226e-04 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 - NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + NaHCO3 9.143e-12 9.146e-12 -11.039 -11.039 0.000 2.13 + 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) -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 S(-2) 0.000e+00 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 CH4(g) -133.84 -136.69 -2.84 CH4 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 H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O diff --git a/ex5.out b/ex5.out index 813059d7..c08cddd6 100644 --- a/ex5.out +++ b/ex5.out @@ -141,107 +141,107 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 -4.902e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.964e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.044e-08 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 -4.897e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.960e-04 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.052e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.136e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.867e-04 9.867e-04 - Ca 4.964e-04 4.964e-04 - Fe 2.090e-08 2.090e-08 - S 6.269e-08 6.269e-08 + C 9.857e-04 9.857e-04 + Ca 4.960e-04 4.960e-04 + Fe 2.084e-08 2.084e-08 + S 6.272e-08 6.272e-08 ----------------------------Description of solution---------------------------- - pH = 8.274 Charge balance - pe = -4.936 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 97 + pH = 8.275 Charge balance + pe = -4.937 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 96 Density (g/cm3) = 0.99711 Volume (L) = 1.00302 Activity of water = 1.000 - Ionic strength = 1.472e-03 + Ionic strength = 1.471e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.928e-04 - Total CO2 (mol/kg) = 9.866e-04 + Total alkalinity (eq/kg) = 9.919e-04 + Total CO2 (mol/kg) = 9.857e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 - Total O = 5.550869e+01 + Total O = 5.550868e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.986e-06 1.902e-06 -5.702 -5.721 -0.019 -4.10 - H+ 5.541e-09 5.321e-09 -8.256 -8.274 -0.018 0.00 + OH- 1.989e-06 1.905e-06 -5.701 -5.720 -0.019 -4.10 + H+ 5.531e-09 5.312e-09 -8.257 -8.275 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 5.365e-08 - CH4 5.365e-08 5.367e-08 -7.270 -7.270 0.000 32.22 -C(4) 9.866e-04 - HCO3- 9.555e-04 9.161e-04 -3.020 -3.038 -0.018 24.60 - CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 - CO3-2 9.558e-06 8.074e-06 -5.020 -5.093 -0.073 -4.35 +C(-4) 5.368e-08 + CH4 5.368e-08 5.369e-08 -7.270 -7.270 0.000 32.22 +C(4) 9.857e-04 + HCO3- 9.546e-04 9.152e-04 -3.020 -3.038 -0.018 24.72 + CO2 1.093e-05 1.093e-05 -4.962 -4.961 0.000 29.09 + CO3-2 9.565e-06 8.080e-06 -5.019 -5.093 -0.073 -5.48 CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-06 4.795e-06 -5.301 -5.319 -0.018 9.68 - FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0) -Ca 4.964e-04 - Ca+2 4.858e-04 4.103e-04 -3.314 -3.387 -0.073 -18.12 + CaHCO3+ 4.992e-06 4.787e-06 -5.302 -5.320 -0.018 9.68 + FeCO3 2.633e-09 2.634e-09 -8.580 -8.579 0.000 (0) + FeHCO3+ 1.298e-09 1.243e-09 -8.887 -8.905 -0.019 (0) +Ca 4.960e-04 + Ca+2 4.854e-04 4.100e-04 -3.314 -3.387 -0.073 -18.12 CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-06 4.795e-06 -5.301 -5.319 -0.018 9.68 - CaOH+ 1.336e-08 1.280e-08 -7.874 -7.893 -0.019 (0) - CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50 - CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0) -Fe(2) 2.090e-08 - Fe+2 1.612e-08 1.363e-08 -7.793 -7.866 -0.073 -22.11 - FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0) - FeOH+ 8.450e-10 8.100e-10 -9.073 -9.092 -0.018 (0) - Fe(OH)2 1.295e-12 1.296e-12 -11.888 -11.888 0.000 (0) - FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0) - Fe(OH)3- 9.437e-15 9.046e-15 -14.025 -14.044 -0.018 (0) - Fe(HS)2 6.248e-17 6.250e-17 -16.204 -16.204 0.000 (0) - FeHSO4+ 4.236e-21 4.058e-21 -20.373 -20.392 -0.019 (0) - Fe(HS)3- 1.612e-23 1.544e-23 -22.793 -22.811 -0.019 (0) -Fe(3) 3.364e-14 + CaHCO3+ 4.992e-06 4.787e-06 -5.302 -5.320 -0.018 9.68 + CaOH+ 1.337e-08 1.281e-08 -7.874 -7.893 -0.019 (0) + CaSO4 3.490e-09 3.492e-09 -8.457 -8.457 0.000 7.50 + CaHSO4+ 1.272e-16 1.219e-16 -15.895 -15.914 -0.019 (0) +Fe(2) 2.084e-08 + Fe+2 1.606e-08 1.359e-08 -7.794 -7.867 -0.073 -22.11 + FeCO3 2.633e-09 2.634e-09 -8.580 -8.579 0.000 (0) + FeHCO3+ 1.298e-09 1.243e-09 -8.887 -8.905 -0.019 (0) + FeOH+ 8.439e-10 8.089e-10 -9.074 -9.092 -0.018 (0) + Fe(OH)2 1.296e-12 1.296e-12 -11.888 -11.887 0.000 (0) + FeSO4 1.157e-13 1.157e-13 -12.937 -12.937 0.000 (0) + Fe(OH)3- 9.458e-15 9.065e-15 -14.024 -14.043 -0.018 (0) + Fe(HS)2 6.253e-17 6.255e-17 -16.204 -16.204 0.000 (0) + FeHSO4+ 4.217e-21 4.040e-21 -20.375 -20.394 -0.019 (0) + Fe(HS)3- 1.616e-23 1.548e-23 -22.792 -22.810 -0.019 (0) +Fe(3) 3.365e-14 Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 4.924e-15 4.720e-15 -14.308 -14.326 -0.018 (0) - Fe(OH)2+ 1.187e-15 1.138e-15 -14.926 -14.944 -0.018 (0) - FeOH+2 2.166e-20 1.828e-20 -19.664 -19.738 -0.074 (0) - Fe+3 2.169e-26 1.507e-26 -25.664 -25.822 -0.158 (0) - FeSO4+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-36 8.283e-36 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-37 1.127e-37 -36.874 -36.948 -0.074 (0) - Fe2(OH)2+4 1.786e-38 8.996e-39 -37.748 -38.046 -0.298 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -50.204 -50.670 -0.466 (0) -H(0) 2.991e-10 - H2 1.495e-10 1.496e-10 -9.825 -9.825 0.000 28.61 + Fe(OH)4- 4.932e-15 4.729e-15 -14.307 -14.325 -0.018 (0) + Fe(OH)2+ 1.185e-15 1.136e-15 -14.926 -14.945 -0.018 (0) + FeOH+2 2.158e-20 1.822e-20 -19.666 -19.740 -0.074 (0) + Fe+3 2.157e-26 1.499e-26 -25.666 -25.824 -0.158 (0) + FeSO4+ 8.211e-30 7.871e-30 -29.086 -29.104 -0.018 (0) + Fe(SO4)2- 8.608e-36 8.247e-36 -35.065 -35.084 -0.019 (0) + FeHSO4+2 1.329e-37 1.119e-37 -36.877 -36.951 -0.074 (0) + Fe2(OH)2+4 1.773e-38 8.932e-39 -37.751 -38.049 -0.298 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -50.208 -50.674 -0.465 (0) +H(0) 2.993e-10 + H2 1.497e-10 1.497e-10 -9.825 -9.825 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.730 -72.730 0.000 30.40 -S(-2) 2.474e-09 - HS- 2.368e-09 2.268e-09 -8.626 -8.644 -0.019 20.61 - H2S 1.055e-10 1.055e-10 -9.977 -9.977 0.000 37.16 - S-2 6.100e-14 5.149e-14 -13.215 -13.288 -0.074 (0) - Fe(HS)2 6.248e-17 6.250e-17 -16.204 -16.204 0.000 (0) - Fe(HS)3- 1.612e-23 1.544e-23 -22.793 -22.811 -0.019 (0) -S(6) 6.022e-08 - SO4-2 5.672e-08 4.787e-08 -7.246 -7.320 -0.074 14.04 - CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50 - FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0) - HSO4- 2.585e-14 2.477e-14 -13.588 -13.606 -0.019 40.28 - CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0) - FeHSO4+ 4.236e-21 4.058e-21 -20.373 -20.392 -0.019 (0) - FeSO4+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-36 8.283e-36 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-37 1.127e-37 -36.874 -36.948 -0.074 (0) + O2 0.000e+00 0.000e+00 -72.731 -72.731 0.000 30.40 +S(-2) 2.479e-09 + HS- 2.373e-09 2.273e-09 -8.625 -8.643 -0.019 20.61 + H2S 1.055e-10 1.056e-10 -9.977 -9.977 0.000 37.16 + S-2 6.123e-14 5.168e-14 -13.213 -13.287 -0.074 (0) + Fe(HS)2 6.253e-17 6.255e-17 -16.204 -16.204 0.000 (0) + Fe(HS)3- 1.616e-23 1.548e-23 -22.792 -22.810 -0.019 (0) +S(6) 6.024e-08 + SO4-2 5.675e-08 4.789e-08 -7.246 -7.320 -0.074 14.04 + CaSO4 3.490e-09 3.492e-09 -8.457 -8.457 0.000 7.50 + FeSO4 1.157e-13 1.157e-13 -12.937 -12.937 0.000 (0) + HSO4- 2.582e-14 2.473e-14 -13.588 -13.607 -0.019 40.28 + CaHSO4+ 1.272e-16 1.219e-16 -15.895 -15.914 -0.019 (0) + FeHSO4+ 4.217e-21 4.040e-21 -20.375 -20.394 -0.019 (0) + FeSO4+ 8.211e-30 7.871e-30 -29.086 -29.104 -0.018 (0) + Fe(SO4)2- 8.608e-36 8.247e-36 -35.065 -35.084 -0.019 (0) + FeHSO4+2 1.329e-37 1.119e-37 -36.877 -36.951 -0.074 (0) ------------------------------Saturation indices------------------------------- @@ -254,9 +254,9 @@ S(6) 6.022e-08 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.24 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH + Goethite -0.00 -1.00 -1.00 FeOOH Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O - H2(g) -6.72 -9.83 -3.10 H2 + H2(g) -6.72 -9.82 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -8.93 -16.92 -7.99 H2S Hematite 2.01 -2.00 -4.01 Fe2O3 @@ -295,8 +295,8 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.391e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.301e-04 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.398e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.294e-04 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.01 -6.59 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 @@ -305,118 +305,118 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Elements Molality Moles - C 7.910e-04 7.910e-04 - Ca 9.301e-04 9.301e-04 + C 7.896e-04 7.896e-04 + Ca 9.294e-04 9.294e-04 Cl 5.000e-04 5.000e-04 - Fe 1.015e-08 1.015e-08 + Fe 1.012e-08 1.012e-08 Na 5.000e-04 5.000e-04 S 5.333e-04 5.333e-04 ----------------------------Description of solution---------------------------- pH = 8.166 Charge balance - pe = -4.280 Adjusted to redox equilibrium + pe = -4.281 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 257 Density (g/cm3) = 0.99719 Volume (L) = 1.00305 Activity of water = 1.000 - Ionic strength = 3.617e-03 + Ionic strength = 3.615e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.936e-04 - Total CO2 (mol/kg) = 7.910e-04 + Total alkalinity (eq/kg) = 7.922e-04 + Total CO2 (mol/kg) = 7.896e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110122e+02 - Total O = 5.551020e+01 + Total O = 5.551019e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.583e-06 1.482e-06 -5.800 -5.829 -0.029 -4.08 - H+ 7.251e-09 6.829e-09 -8.140 -8.166 -0.026 0.00 + OH- 1.586e-06 1.485e-06 -5.800 -5.828 -0.029 -4.08 + H+ 7.239e-09 6.817e-09 -8.140 -8.166 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.201e-12 - CH4 2.201e-12 2.203e-12 -11.657 -11.657 0.000 32.22 -C(4) 7.910e-04 - HCO3- 7.608e-04 7.138e-04 -3.119 -3.146 -0.028 24.63 - CO2 1.095e-05 1.096e-05 -4.961 -4.960 0.000 30.26 - CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 9.70 - CO3-2 6.327e-06 4.902e-06 -5.199 -5.310 -0.111 -4.26 +C(-4) 2.203e-12 + CH4 2.203e-12 2.205e-12 -11.657 -11.657 0.000 32.22 +C(4) 7.896e-04 + HCO3- 7.600e-04 7.130e-04 -3.119 -3.147 -0.028 24.74 + CO2 1.092e-05 1.093e-05 -4.962 -4.961 0.000 29.09 + CaHCO3+ 6.544e-06 6.144e-06 -5.184 -5.212 -0.027 9.70 + CO3-2 6.331e-06 4.905e-06 -5.199 -5.309 -0.111 -5.40 CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63 - FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0) -Ca 9.301e-04 - Ca+2 8.728e-04 6.758e-04 -3.059 -3.170 -0.111 -18.05 - CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50 - CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 9.70 + NaHCO3 1.873e-07 1.875e-07 -6.727 -6.727 0.000 2.13 + NaCO3- 4.559e-08 4.271e-08 -7.341 -7.369 -0.028 -0.57 + FeCO3 7.445e-10 7.451e-10 -9.128 -9.128 0.000 (0) + FeHCO3+ 4.820e-10 4.515e-10 -9.317 -9.345 -0.028 (0) +Ca 9.294e-04 + Ca+2 8.721e-04 6.754e-04 -3.059 -3.170 -0.111 -18.05 + CaSO4 4.520e-05 4.523e-05 -4.345 -4.345 0.000 7.50 + CaHCO3+ 6.544e-06 6.144e-06 -5.184 -5.212 -0.027 9.70 CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.753e-08 1.642e-08 -7.756 -7.785 -0.028 (0) - CaHSO4+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0) + CaOH+ 1.755e-08 1.644e-08 -7.756 -7.784 -0.028 (0) + CaHSO4+ 2.164e-12 2.027e-12 -11.665 -11.693 -0.028 (0) Cl 5.000e-04 Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0) - FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0) - FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0) -Fe(2) 1.015e-08 - Fe+2 8.176e-09 6.351e-09 -8.087 -8.197 -0.110 -22.04 - FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0) - FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0) - FeOH+ 3.136e-10 2.941e-10 -9.504 -9.532 -0.028 (0) - FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0) - Fe(OH)2 3.662e-13 3.665e-13 -12.436 -12.436 0.000 (0) - Fe(OH)3- 2.126e-15 1.994e-15 -14.672 -14.700 -0.028 (0) - FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0) - Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-25 5.121e-25 -24.262 -24.291 -0.028 (0) -Fe(3) 3.299e-14 + FeCl+ 4.369e-12 4.093e-12 -11.360 -11.388 -0.028 (0) + FeCl+2 5.794e-28 4.481e-28 -27.237 -27.349 -0.112 (0) + FeCl2+ 9.992e-31 9.370e-31 -30.000 -30.028 -0.028 (0) + FeCl3 4.383e-35 4.387e-35 -34.358 -34.358 0.000 (0) +Fe(2) 1.012e-08 + Fe+2 8.152e-09 6.333e-09 -8.089 -8.198 -0.110 -22.04 + FeCO3 7.445e-10 7.451e-10 -9.128 -9.128 0.000 (0) + FeHCO3+ 4.820e-10 4.515e-10 -9.317 -9.345 -0.028 (0) + FeSO4 4.238e-10 4.241e-10 -9.373 -9.372 0.000 (0) + FeOH+ 3.132e-10 2.937e-10 -9.504 -9.532 -0.028 (0) + FeCl+ 4.369e-12 4.093e-12 -11.360 -11.388 -0.028 (0) + Fe(OH)2 3.664e-13 3.667e-13 -12.436 -12.436 0.000 (0) + Fe(OH)3- 2.131e-15 1.998e-15 -14.671 -14.699 -0.028 (0) + FeHSO4+ 2.029e-17 1.901e-17 -16.693 -16.721 -0.028 (0) + Fe(HS)2 5.003e-18 5.007e-18 -17.301 -17.300 0.000 (0) + Fe(HS)3- 5.482e-25 5.136e-25 -24.261 -24.289 -0.028 (0) +Fe(3) 3.300e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.920e-15 3.678e-15 -14.407 -14.434 -0.028 (0) - Fe(OH)2+ 1.556e-15 1.460e-15 -14.808 -14.836 -0.028 (0) - FeOH+2 3.894e-20 3.011e-20 -19.410 -19.521 -0.112 (0) - FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0) - Fe+3 5.464e-26 3.185e-26 -25.262 -25.497 -0.234 (0) - Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0) - FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0) - FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0) - FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0) - Fe2(OH)2+4 6.943e-38 2.441e-38 -37.158 -37.613 -0.454 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.419 -50.128 -0.709 (0) -H(0) 2.393e-11 - H2 1.196e-11 1.197e-11 -10.922 -10.922 0.000 28.61 + Fe(OH)4- 3.927e-15 3.684e-15 -14.406 -14.434 -0.028 (0) + Fe(OH)2+ 1.554e-15 1.458e-15 -14.809 -14.836 -0.028 (0) + FeOH+2 3.881e-20 3.001e-20 -19.411 -19.523 -0.112 (0) + FeSO4+ 1.396e-25 1.309e-25 -24.855 -24.883 -0.028 (0) + Fe+3 5.436e-26 3.169e-26 -25.265 -25.499 -0.234 (0) + Fe(SO4)2- 1.151e-27 1.078e-27 -26.939 -26.967 -0.028 (0) + FeCl+2 5.794e-28 4.481e-28 -27.237 -27.349 -0.112 (0) + FeCl2+ 9.992e-31 9.370e-31 -30.000 -30.028 -0.028 (0) + FeHSO4+2 3.103e-33 2.389e-33 -32.508 -32.622 -0.113 (0) + FeCl3 4.383e-35 4.387e-35 -34.358 -34.358 0.000 (0) + Fe2(OH)2+4 6.895e-38 2.424e-38 -37.161 -37.615 -0.454 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.422 -50.132 -0.709 (0) +H(0) 2.395e-11 + H2 1.197e-11 1.198e-11 -10.922 -10.921 0.000 28.61 Na 5.000e-04 - Na+ 4.982e-04 4.670e-04 -3.303 -3.331 -0.028 -1.36 - NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50 - NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63 - NaOH 6.916e-20 6.921e-20 -19.160 -19.160 0.000 (0) + Na+ 4.988e-04 4.676e-04 -3.302 -3.330 -0.028 -1.36 + NaSO4- 9.408e-07 8.827e-07 -6.026 -6.054 -0.028 18.50 + NaHCO3 1.873e-07 1.875e-07 -6.727 -6.727 0.000 2.13 + NaCO3- 4.559e-08 4.271e-08 -7.341 -7.369 -0.028 -0.57 + NaOH 6.936e-20 6.942e-20 -19.159 -19.159 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.537 -70.536 0.000 30.40 -S(-2) 1.060e-09 - HS- 1.004e-09 9.401e-10 -8.998 -9.027 -0.029 20.63 - H2S 5.608e-11 5.613e-11 -10.251 -10.251 0.000 37.16 - S-2 2.150e-14 1.663e-14 -13.668 -13.779 -0.112 (0) - Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-25 5.121e-25 -24.262 -24.291 -0.028 (0) + O2 0.000e+00 0.000e+00 -70.538 -70.537 0.000 30.40 +S(-2) 1.062e-09 + HS- 1.006e-09 9.419e-10 -8.997 -9.026 -0.029 20.63 + H2S 5.610e-11 5.614e-11 -10.251 -10.251 0.000 37.16 + S-2 2.158e-14 1.669e-14 -13.666 -13.778 -0.112 (0) + Fe(HS)2 5.003e-18 5.007e-18 -17.301 -17.300 0.000 (0) + Fe(HS)3- 5.482e-25 5.136e-25 -24.261 -24.289 -0.028 (0) S(6) 5.333e-04 SO4-2 4.872e-04 3.766e-04 -3.312 -3.424 -0.112 14.12 - CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50 - NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50 - FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0) - HSO4- 2.669e-10 2.500e-10 -9.574 -9.602 -0.028 40.30 - CaHSO4+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0) - FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0) - FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0) - Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0) - FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0) + CaSO4 4.520e-05 4.523e-05 -4.345 -4.345 0.000 7.50 + NaSO4- 9.408e-07 8.827e-07 -6.026 -6.054 -0.028 18.50 + FeSO4 4.238e-10 4.241e-10 -9.373 -9.372 0.000 (0) + HSO4- 2.665e-10 2.496e-10 -9.574 -9.603 -0.028 40.30 + CaHSO4+ 2.164e-12 2.027e-12 -11.665 -11.693 -0.028 (0) + FeHSO4+ 2.029e-17 1.901e-17 -16.693 -16.721 -0.028 (0) + FeSO4+ 1.396e-25 1.309e-25 -24.855 -24.883 -0.028 (0) + Fe(SO4)2- 1.151e-27 1.078e-27 -26.939 -26.967 -0.028 (0) + FeHSO4+2 3.103e-33 2.389e-33 -32.508 -32.622 -0.113 (0) ------------------------------Saturation indices------------------------------- @@ -471,9 +471,9 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.393e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.939e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.394e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.938e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 @@ -481,25 +481,25 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Elements Molality Moles - C 5.462e-04 5.462e-04 - Ca 2.939e-03 2.939e-03 + C 5.436e-04 5.436e-04 + Ca 2.938e-03 2.938e-03 Cl 2.500e-03 2.500e-03 - Fe 2.185e-08 2.185e-08 + Fe 2.179e-08 2.179e-08 Na 2.500e-03 2.500e-03 S 2.667e-03 2.667e-03 ----------------------------Description of solution---------------------------- - pH = 7.975 Charge balance - pe = -3.961 Adjusted to redox equilibrium + pH = 7.976 Charge balance + pe = -3.962 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 863 Density (g/cm3) = 0.99755 Volume (L) = 1.00319 Activity of water = 1.000 - Ionic strength = 1.226e-02 + Ionic strength = 1.225e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.451e-04 - Total CO2 (mol/kg) = 5.462e-04 + Total alkalinity (eq/kg) = 5.426e-04 + Total CO2 (mol/kg) = 5.436e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.157e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -512,87 +512,87 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.073e-06 9.562e-07 -5.969 -6.019 -0.050 -4.02 - H+ 1.167e-08 1.058e-08 -7.933 -7.975 -0.043 0.00 + OH- 1.075e-06 9.577e-07 -5.969 -6.019 -0.050 -4.02 + H+ 1.165e-08 1.057e-08 -7.934 -7.976 -0.043 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.066e-13 - CH4 2.066e-13 2.071e-13 -12.685 -12.684 0.001 32.22 -C(4) 5.462e-04 - HCO3- 5.134e-04 4.605e-04 -3.290 -3.337 -0.047 24.71 - CO2 1.093e-05 1.096e-05 -4.961 -4.960 0.001 30.26 - CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73 +C(-4) 2.067e-13 + CH4 2.067e-13 2.073e-13 -12.685 -12.683 0.001 32.22 +C(4) 5.436e-04 + HCO3- 5.128e-04 4.600e-04 -3.290 -3.337 -0.047 24.81 + CO2 1.090e-05 1.093e-05 -4.963 -4.961 0.001 29.09 + CaHCO3+ 1.060e-05 9.523e-06 -4.975 -5.021 -0.046 9.73 CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 3.151e-06 2.040e-06 -5.501 -5.690 -0.189 -4.06 - NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56 - FeHCO3+ 5.853e-10 5.229e-10 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0) -Ca 2.939e-03 - Ca+2 2.509e-03 1.623e-03 -2.600 -2.790 -0.189 -17.90 - CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73 + CO3-2 3.153e-06 2.041e-06 -5.501 -5.690 -0.189 -5.21 + NaHCO3 5.729e-07 5.745e-07 -6.242 -6.241 0.001 2.13 + NaCO3- 9.450e-08 8.442e-08 -7.025 -7.074 -0.049 -0.49 + FeHCO3+ 5.830e-10 5.209e-10 -9.234 -9.283 -0.049 (0) + FeCO3 5.530e-10 5.545e-10 -9.257 -9.256 0.001 (0) +Ca 2.938e-03 + Ca+2 2.508e-03 1.623e-03 -2.601 -2.790 -0.189 -17.90 + CaSO4 4.138e-04 4.149e-04 -3.383 -3.382 0.001 7.50 + CaHCO3+ 1.060e-05 9.523e-06 -4.975 -5.021 -0.046 9.73 CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.849e-08 2.545e-08 -7.545 -7.594 -0.049 (0) - CaHSO4+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0) + CaOH+ 2.852e-08 2.548e-08 -7.545 -7.594 -0.049 (0) + CaHSO4+ 3.226e-11 2.882e-11 -10.491 -10.540 -0.049 (0) Cl 2.500e-03 Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0) - FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0) - FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0) -Fe(2) 2.185e-08 - Fe+2 1.740e-08 1.135e-08 -7.759 -7.945 -0.185 -21.89 - FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0) - FeHCO3+ 5.853e-10 5.229e-10 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0) - FeOH+ 3.787e-10 3.392e-10 -9.422 -9.470 -0.048 (0) - FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0) - Fe(OH)2 2.720e-13 2.727e-13 -12.565 -12.564 0.001 (0) - Fe(OH)3- 1.069e-15 9.573e-16 -14.971 -15.019 -0.048 (0) - FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0) - Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-25 1.578e-25 -24.753 -24.802 -0.049 (0) + FeCl+ 3.902e-11 3.486e-11 -10.409 -10.458 -0.049 (0) + FeCl+2 1.234e-26 7.949e-27 -25.909 -26.100 -0.191 (0) + FeCl2+ 8.838e-29 7.918e-29 -28.054 -28.101 -0.048 (0) + FeCl3 1.761e-32 1.766e-32 -31.754 -31.753 0.001 (0) +Fe(2) 2.179e-08 + Fe+2 1.735e-08 1.132e-08 -7.761 -7.946 -0.185 -21.89 + FeSO4 2.887e-09 2.895e-09 -8.540 -8.538 0.001 (0) + FeHCO3+ 5.830e-10 5.209e-10 -9.234 -9.283 -0.049 (0) + FeCO3 5.530e-10 5.545e-10 -9.257 -9.256 0.001 (0) + FeOH+ 3.782e-10 3.388e-10 -9.422 -9.470 -0.048 (0) + FeCl+ 3.902e-11 3.486e-11 -10.409 -10.458 -0.049 (0) + Fe(OH)2 2.721e-13 2.729e-13 -12.565 -12.564 0.001 (0) + Fe(OH)3- 1.071e-15 9.592e-16 -14.970 -15.018 -0.048 (0) + FeHSO4+ 2.251e-16 2.011e-16 -15.648 -15.697 -0.049 (0) + Fe(HS)2 2.765e-18 2.772e-18 -17.558 -17.557 0.001 (0) + Fe(HS)3- 1.771e-25 1.582e-25 -24.752 -24.801 -0.049 (0) Fe(3) 3.263e-14 Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.645e-15 2.372e-15 -14.578 -14.625 -0.047 (0) - Fe(OH)2+ 2.523e-15 2.263e-15 -14.598 -14.645 -0.047 (0) - FeOH+2 1.123e-19 7.234e-20 -18.950 -19.141 -0.191 (0) - FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0) - Fe+3 2.864e-25 1.186e-25 -24.543 -24.926 -0.383 (0) - Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0) - FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0) - FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0) - FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0) - Fe2(OH)2+4 8.552e-37 1.408e-37 -36.068 -36.851 -0.783 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.953 -49.177 -1.224 (0) -H(0) 1.322e-11 - H2 6.611e-12 6.630e-12 -11.180 -11.178 0.001 28.61 + Fe(OH)4- 2.649e-15 2.376e-15 -14.577 -14.624 -0.047 (0) + Fe(OH)2+ 2.519e-15 2.259e-15 -14.599 -14.646 -0.047 (0) + FeOH+2 1.120e-19 7.211e-20 -18.951 -19.142 -0.191 (0) + FeSO4+ 2.077e-24 1.861e-24 -23.682 -23.730 -0.048 (0) + Fe+3 2.850e-25 1.180e-25 -24.545 -24.928 -0.383 (0) + Fe(SO4)2- 6.553e-26 5.854e-26 -25.184 -25.233 -0.049 (0) + FeCl+2 1.234e-26 7.949e-27 -25.909 -26.100 -0.191 (0) + FeCl2+ 8.838e-29 7.918e-29 -28.054 -28.101 -0.048 (0) + FeHSO4+2 8.266e-32 5.266e-32 -31.083 -31.279 -0.196 (0) + FeCl3 1.761e-32 1.766e-32 -31.754 -31.753 0.001 (0) + Fe2(OH)2+4 8.498e-37 1.400e-37 -36.071 -36.854 -0.783 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.956 -49.180 -1.224 (0) +H(0) 1.323e-11 + H2 6.617e-12 6.635e-12 -11.179 -11.178 0.001 28.61 Na 2.500e-03 - Na+ 2.480e-03 2.219e-03 -2.606 -2.654 -0.048 -1.30 - NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64 - NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56 - NaOH 2.116e-19 2.122e-19 -18.674 -18.673 0.001 (0) + Na+ 2.482e-03 2.221e-03 -2.605 -2.653 -0.048 -1.30 + NaSO4- 1.784e-05 1.601e-05 -4.749 -4.796 -0.047 18.64 + NaHCO3 5.729e-07 5.745e-07 -6.242 -6.241 0.001 2.13 + NaCO3- 9.450e-08 8.442e-08 -7.025 -7.074 -0.049 -0.49 + NaOH 2.121e-19 2.127e-19 -18.673 -18.672 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.024 -70.023 0.001 30.40 -S(-2) 6.354e-10 - HS- 5.871e-10 5.232e-10 -9.231 -9.281 -0.050 20.68 - H2S 4.828e-11 4.841e-11 -10.316 -10.315 0.001 37.16 - S-2 9.271e-15 5.971e-15 -14.033 -14.224 -0.191 (0) - Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-25 1.578e-25 -24.753 -24.802 -0.049 (0) + O2 0.000e+00 0.000e+00 -70.025 -70.024 0.001 30.40 +S(-2) 6.365e-10 + HS- 5.882e-10 5.241e-10 -9.230 -9.281 -0.050 20.68 + H2S 4.829e-11 4.842e-11 -10.316 -10.315 0.001 37.16 + S-2 9.302e-15 5.991e-15 -14.031 -14.223 -0.191 (0) + Fe(HS)2 2.765e-18 2.772e-18 -17.558 -17.557 0.001 (0) + Fe(HS)3- 1.771e-25 1.582e-25 -24.752 -24.801 -0.049 (0) S(6) 2.667e-03 SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.31 - CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50 - NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64 - FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0) - HSO4- 1.656e-09 1.479e-09 -8.781 -8.830 -0.049 40.35 - CaHSO4+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0) - FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0) - FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0) - Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0) - FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0) + CaSO4 4.138e-04 4.149e-04 -3.383 -3.382 0.001 7.50 + NaSO4- 1.784e-05 1.601e-05 -4.749 -4.796 -0.047 18.64 + FeSO4 2.887e-09 2.895e-09 -8.540 -8.538 0.001 (0) + HSO4- 1.654e-09 1.477e-09 -8.782 -8.831 -0.049 40.35 + CaHSO4+ 3.226e-11 2.882e-11 -10.491 -10.540 -0.049 (0) + FeHSO4+ 2.251e-16 2.011e-16 -15.648 -15.697 -0.049 (0) + FeSO4+ 2.077e-24 1.861e-24 -23.682 -23.730 -0.048 (0) + Fe(SO4)2- 6.553e-26 5.854e-26 -25.184 -25.233 -0.049 (0) + FeHSO4+2 8.266e-32 5.266e-32 -31.083 -31.279 -0.196 (0) ------------------------------Saturation indices------------------------------- @@ -605,7 +605,7 @@ S(6) 2.667e-03 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.34 -9.25 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O H2(g) -8.08 -11.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -647,128 +647,128 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.103e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.561e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.105e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.560e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.580e-04 4.580e-04 - Ca 5.561e-03 5.561e-03 + C 4.545e-04 4.545e-04 + Ca 5.560e-03 5.560e-03 Cl 5.000e-03 5.000e-03 - Fe 3.546e-08 3.546e-08 + Fe 3.536e-08 3.536e-08 Na 5.000e-03 5.000e-03 S 5.333e-03 5.333e-03 ----------------------------Description of solution---------------------------- pH = 7.877 Charge balance - pe = -3.807 Adjusted to redox equilibrium + pe = -3.808 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1546 Density (g/cm3) = 0.99801 Volume (L) = 1.00339 Activity of water = 1.000 Ionic strength = 2.255e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.558e-04 - Total CO2 (mol/kg) = 4.580e-04 + Total alkalinity (eq/kg) = 4.525e-04 + Total CO2 (mol/kg) = 4.545e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110098e+02 - Total O = 5.552736e+01 + Total O = 5.552735e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 8.853e-07 7.617e-07 -6.053 -6.118 -0.065 -3.97 - H+ 1.501e-08 1.328e-08 -7.824 -7.877 -0.053 0.00 + OH- 8.867e-07 7.629e-07 -6.052 -6.118 -0.065 -3.97 + H+ 1.499e-08 1.326e-08 -7.824 -7.877 -0.053 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.412e-14 - CH4 7.412e-14 7.451e-14 -13.130 -13.128 0.002 32.22 -C(4) 4.580e-04 - HCO3- 4.217e-04 3.668e-04 -3.375 -3.436 -0.060 24.78 - CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76 - CO2 1.090e-05 1.096e-05 -4.962 -4.960 0.002 30.26 +C(-4) 7.415e-14 + CH4 7.415e-14 7.454e-14 -13.130 -13.128 0.002 32.22 +C(4) 4.545e-04 + HCO3- 4.211e-04 3.664e-04 -3.376 -3.436 -0.060 24.87 + CaHCO3+ 1.370e-05 1.195e-05 -4.863 -4.923 -0.059 9.76 + CO2 1.087e-05 1.093e-05 -4.964 -4.961 0.002 29.09 CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41 - CO3-2 2.261e-06 1.295e-06 -5.646 -5.888 -0.242 -3.89 - NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49 - FeHCO3+ 6.680e-10 5.776e-10 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0) -Ca 5.561e-03 - Ca+2 4.466e-03 2.558e-03 -2.350 -2.592 -0.242 -17.79 - CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76 + CO3-2 2.261e-06 1.296e-06 -5.646 -5.888 -0.242 -5.05 + NaHCO3 8.781e-07 8.827e-07 -6.056 -6.054 0.002 2.13 + NaCO3- 1.195e-07 1.033e-07 -6.923 -6.986 -0.063 -0.40 + FeHCO3+ 6.654e-10 5.754e-10 -9.177 -9.240 -0.063 (0) + FeCO3 4.855e-10 4.880e-10 -9.314 -9.312 0.002 (0) +Ca 5.560e-03 + Ca+2 4.464e-03 2.557e-03 -2.350 -2.592 -0.242 -17.79 + CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + CaHCO3+ 1.370e-05 1.195e-05 -4.863 -4.923 -0.059 9.76 CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.694e-08 3.194e-08 -7.432 -7.496 -0.063 (0) - CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0) + CaOH+ 3.699e-08 3.198e-08 -7.432 -7.495 -0.063 (0) + CaHSO4+ 1.091e-10 9.432e-11 -9.962 -10.025 -0.063 (0) Cl 5.000e-03 Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0) - FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0) - FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0) -Fe(2) 3.546e-08 - Fe+2 2.713e-08 1.575e-08 -7.566 -7.803 -0.236 -21.79 - FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0) - FeHCO3+ 6.680e-10 5.776e-10 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0) - FeOH+ 4.316e-10 3.747e-10 -9.365 -9.426 -0.061 (0) - FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0) - Fe(OH)2 2.388e-13 2.400e-13 -12.622 -12.620 0.002 (0) - Fe(OH)3- 7.730e-16 6.711e-16 -15.112 -15.173 -0.061 (0) - FeHSO4+ 6.727e-16 5.816e-16 -15.172 -15.235 -0.063 (0) - Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-25 9.133e-26 -24.976 -25.039 -0.063 (0) + FeCl+ 1.080e-10 9.342e-11 -9.966 -10.030 -0.063 (0) + FeCl+2 5.351e-26 3.039e-26 -25.272 -25.517 -0.246 (0) + FeCl2+ 6.738e-28 5.849e-28 -27.171 -27.233 -0.061 (0) + FeCl3 2.507e-31 2.521e-31 -30.601 -30.599 0.002 (0) +Fe(2) 3.536e-08 + Fe+2 2.706e-08 1.570e-08 -7.568 -7.804 -0.236 -21.79 + FeSO4 6.610e-09 6.645e-09 -8.180 -8.178 0.002 (0) + FeHCO3+ 6.654e-10 5.754e-10 -9.177 -9.240 -0.063 (0) + FeCO3 4.855e-10 4.880e-10 -9.314 -9.312 0.002 (0) + FeOH+ 4.312e-10 3.743e-10 -9.365 -9.427 -0.061 (0) + FeCl+ 1.080e-10 9.342e-11 -9.966 -10.030 -0.063 (0) + Fe(OH)2 2.389e-13 2.401e-13 -12.622 -12.620 0.002 (0) + Fe(OH)3- 7.745e-16 6.723e-16 -15.111 -15.172 -0.061 (0) + FeHSO4+ 6.699e-16 5.793e-16 -15.174 -15.237 -0.063 (0) + Fe(HS)2 2.136e-18 2.147e-18 -17.670 -17.668 0.002 (0) + Fe(HS)3- 1.059e-25 9.156e-26 -24.975 -25.038 -0.063 (0) Fe(3) 3.283e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.264e-15 2.840e-15 -14.486 -14.547 -0.060 (0) - Fe(OH)4- 2.172e-15 1.890e-15 -14.663 -14.724 -0.060 (0) - FeOH+2 2.007e-19 1.140e-19 -18.697 -18.943 -0.246 (0) - FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0) - Fe+3 7.040e-25 2.345e-25 -24.152 -24.630 -0.477 (0) - Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0) - FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0) - FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0) - FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0) - Fe2(OH)2+4 3.579e-36 3.496e-37 -35.446 -36.456 -1.010 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.105 -48.683 -1.578 (0) -H(0) 1.021e-11 - H2 5.107e-12 5.134e-12 -11.292 -11.290 0.002 28.61 + Fe(OH)2+ 3.259e-15 2.836e-15 -14.487 -14.547 -0.060 (0) + Fe(OH)4- 2.175e-15 1.893e-15 -14.662 -14.723 -0.060 (0) + FeOH+2 2.001e-19 1.136e-19 -18.699 -18.945 -0.246 (0) + FeSO4+ 7.017e-24 6.091e-24 -23.154 -23.215 -0.061 (0) + Fe+3 7.008e-25 2.335e-25 -24.154 -24.632 -0.477 (0) + Fe(SO4)2- 3.667e-25 3.171e-25 -24.436 -24.499 -0.063 (0) + FeCl+2 5.351e-26 3.039e-26 -25.272 -25.517 -0.246 (0) + FeCl2+ 6.738e-28 5.849e-28 -27.171 -27.233 -0.061 (0) + FeHSO4+2 3.870e-31 2.163e-31 -30.412 -30.665 -0.253 (0) + FeCl3 2.507e-31 2.521e-31 -30.601 -30.599 0.002 (0) + Fe2(OH)2+4 3.557e-36 3.475e-37 -35.449 -36.459 -1.010 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.108 -48.686 -1.578 (0) +H(0) 1.022e-11 + H2 5.111e-12 5.138e-12 -11.291 -11.289 0.002 28.61 Na 5.000e-03 - Na+ 4.938e-03 4.282e-03 -2.306 -2.368 -0.062 -1.26 - NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77 - NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41 - NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49 - NaOH 3.244e-19 3.261e-19 -18.489 -18.487 0.002 (0) + Na+ 4.940e-03 4.284e-03 -2.306 -2.368 -0.062 -1.26 + NaSO4- 5.872e-05 5.109e-05 -4.231 -4.292 -0.060 18.77 + NaHCO3 8.781e-07 8.827e-07 -6.056 -6.054 0.002 2.13 + NaCO3- 1.195e-07 1.033e-07 -6.923 -6.986 -0.063 -0.40 + NaOH 3.251e-19 3.268e-19 -18.488 -18.486 0.002 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.803 -69.801 0.002 30.40 -S(-2) 4.996e-10 - HS- 4.544e-10 3.910e-10 -9.343 -9.408 -0.065 20.71 - H2S 4.517e-11 4.541e-11 -10.345 -10.343 0.002 37.16 - S-2 6.260e-15 3.555e-15 -14.203 -14.449 -0.246 (0) - Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-25 9.133e-26 -24.976 -25.039 -0.063 (0) + O2 0.000e+00 0.000e+00 -69.804 -69.802 0.002 30.40 +S(-2) 5.004e-10 + HS- 4.552e-10 3.916e-10 -9.342 -9.407 -0.065 20.71 + H2S 4.518e-11 4.542e-11 -10.345 -10.343 0.002 37.16 + S-2 6.280e-15 3.566e-15 -14.202 -14.448 -0.246 (0) + Fe(HS)2 2.136e-18 2.147e-18 -17.670 -17.668 0.002 (0) + Fe(HS)3- 1.059e-25 9.156e-26 -24.975 -25.038 -0.063 (0) S(6) 5.333e-03 SO4-2 4.198e-03 2.379e-03 -2.377 -2.624 -0.247 14.46 - CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77 - FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0) - HSO4- 3.553e-09 3.073e-09 -8.449 -8.512 -0.063 40.39 - CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0) - FeHSO4+ 6.727e-16 5.816e-16 -15.172 -15.235 -0.063 (0) - FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0) - Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0) - FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0) + CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + NaSO4- 5.872e-05 5.109e-05 -4.231 -4.292 -0.060 18.77 + FeSO4 6.610e-09 6.645e-09 -8.180 -8.178 0.002 (0) + HSO4- 3.548e-09 3.068e-09 -8.450 -8.513 -0.063 40.39 + CaHSO4+ 1.091e-10 9.432e-11 -9.962 -10.025 -0.063 (0) + FeHSO4+ 6.699e-16 5.793e-16 -15.174 -15.237 -0.063 (0) + FeSO4+ 7.017e-24 6.091e-24 -23.154 -23.215 -0.061 (0) + Fe(SO4)2- 3.667e-25 3.171e-25 -24.436 -24.499 -0.063 (0) + FeHSO4+2 3.870e-31 2.163e-31 -30.412 -30.665 -0.253 (0) ------------------------------Saturation indices------------------------------- @@ -781,7 +781,7 @@ S(6) 5.333e-03 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.42 -9.33 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -8.19 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -791,7 +791,7 @@ S(6) 5.333e-03 Mackinawite -4.69 -9.33 -4.65 FeS Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O O2(g) -66.91 -69.80 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.80 -13.69 -10.89 FeCO3 Sulfur -7.09 -2.20 4.88 S @@ -827,124 +827,124 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.002e+01 1.582e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.596e-04 3.595e-04 + C 3.534e-04 3.534e-04 Ca 1.618e-02 1.618e-02 Cl 1.500e-02 1.500e-02 - Fe 8.321e-08 8.320e-08 + Fe 8.300e-08 8.300e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 ----------------------------Description of solution---------------------------- - pH = 7.721 Charge balance - pe = -3.568 Adjusted to redox equilibrium + pH = 7.722 Charge balance + pe = -3.569 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3928 Density (g/cm3) = 0.99985 Volume (L) = 1.00420 Activity of water = 0.999 Ionic strength = 6.087e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 3.564e-04 - Total CO2 (mol/kg) = 3.596e-04 + Total alkalinity (eq/kg) = 3.504e-04 + Total CO2 (mol/kg) = 3.534e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110044e+02 - Total O = 5.556711e+01 + Total O = 5.556710e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.668e-07 5.320e-07 -6.176 -6.274 -0.098 -3.84 - H+ 2.247e-08 1.901e-08 -7.648 -7.721 -0.073 0.00 + OH- 6.677e-07 5.328e-07 -6.175 -6.273 -0.098 -3.84 + H+ 2.244e-08 1.898e-08 -7.649 -7.722 -0.073 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.590e-14 - CH4 1.590e-14 1.613e-14 -13.798 -13.792 0.006 32.22 -C(4) 3.596e-04 - HCO3- 3.134e-04 2.562e-04 -3.504 -3.591 -0.088 25.02 - CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81 - CO2 1.081e-05 1.096e-05 -4.966 -4.960 0.006 30.26 - NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41 +C(-4) 1.591e-14 + CH4 1.591e-14 1.613e-14 -13.798 -13.792 0.006 32.22 +C(4) 3.534e-04 + HCO3- 3.130e-04 2.559e-04 -3.504 -3.592 -0.088 25.06 + CaHCO3+ 2.078e-05 1.710e-05 -4.682 -4.767 -0.085 9.81 + CO2 1.078e-05 1.093e-05 -4.967 -4.961 0.006 29.09 CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - CO3-2 1.416e-06 6.323e-07 -5.849 -6.199 -0.350 -3.47 - NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31 - FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0) - FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0) + NaHCO3 1.691e-06 1.715e-06 -5.772 -5.766 0.006 2.13 + CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -4.67 + NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.14 + FeHCO3+ 8.400e-10 6.803e-10 -9.076 -9.167 -0.092 (0) + FeCO3 3.976e-10 4.033e-10 -9.401 -9.394 0.006 (0) Ca 1.618e-02 - Ca+2 1.168e-02 5.239e-03 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50 - CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81 + Ca+2 1.168e-02 5.238e-03 -1.933 -2.281 -0.348 -17.57 + CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 + CaHCO3+ 2.078e-05 1.710e-05 -4.682 -4.767 -0.085 9.81 CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.644e-08 4.571e-08 -7.248 -7.340 -0.092 (0) - CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0) + CaOH+ 5.651e-08 4.576e-08 -7.248 -7.339 -0.092 (0) + CaHSO4+ 6.988e-10 5.659e-10 -9.156 -9.247 -0.092 (0) Cl 1.500e-02 Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0) - FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0) -Fe(2) 8.321e-08 - Fe+2 5.812e-08 2.665e-08 -7.236 -7.574 -0.339 -21.57 - FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0) - FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0) - FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0) - FeOH+ 5.444e-10 4.430e-10 -9.264 -9.354 -0.090 (0) - FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0) - Fe(OH)2 1.954e-13 1.982e-13 -12.709 -12.703 0.006 (0) - FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0) - Fe(OH)3- 4.757e-16 3.871e-16 -15.323 -15.412 -0.090 (0) - Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0) -Fe(3) 3.372e-14 + FeCl+ 5.447e-10 4.411e-10 -9.264 -9.355 -0.092 (0) + FeCl+2 5.672e-25 2.486e-25 -24.246 -24.604 -0.358 (0) + FeCl2+ 1.641e-26 1.335e-26 -25.785 -25.875 -0.090 (0) + FeCl3 1.582e-29 1.605e-29 -28.801 -28.795 0.006 (0) +Fe(2) 8.300e-08 + Fe+2 5.798e-08 2.658e-08 -7.237 -7.575 -0.339 -21.57 + FeSO4 2.270e-08 2.302e-08 -7.644 -7.638 0.006 (0) + FeHCO3+ 8.400e-10 6.803e-10 -9.076 -9.167 -0.092 (0) + FeCl+ 5.447e-10 4.411e-10 -9.264 -9.355 -0.092 (0) + FeOH+ 5.438e-10 4.425e-10 -9.265 -9.354 -0.090 (0) + FeCO3 3.976e-10 4.033e-10 -9.401 -9.394 0.006 (0) + Fe(OH)2 1.955e-13 1.983e-13 -12.709 -12.703 0.006 (0) + FeHSO4+ 3.546e-15 2.872e-15 -14.450 -14.542 -0.092 (0) + Fe(OH)3- 4.766e-16 3.878e-16 -15.322 -15.411 -0.090 (0) + Fe(HS)2 1.443e-18 1.464e-18 -17.841 -17.835 0.006 (0) + Fe(HS)3- 4.893e-26 3.962e-26 -25.310 -25.402 -0.092 (0) +Fe(3) 3.371e-14 Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.971e-15 4.063e-15 -14.304 -14.391 -0.088 (0) - Fe(OH)4- 1.614e-15 1.319e-15 -14.792 -14.880 -0.088 (0) - FeOH+2 5.326e-19 2.334e-19 -18.274 -18.632 -0.358 (0) - FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0) - Fe+3 3.107e-24 6.878e-25 -23.508 -24.163 -0.655 (0) - FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0) - FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0) - Fe2(OH)2+4 4.288e-35 1.467e-36 -34.368 -35.834 -1.466 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.614 -47.905 -2.290 (0) -H(0) 6.904e-12 - H2 3.452e-12 3.501e-12 -11.462 -11.456 0.006 28.61 + Fe(OH)2+ 4.963e-15 4.057e-15 -14.304 -14.392 -0.088 (0) + Fe(OH)4- 1.616e-15 1.321e-15 -14.792 -14.879 -0.088 (0) + FeOH+2 5.310e-19 2.328e-19 -18.275 -18.633 -0.358 (0) + FeSO4+ 4.494e-23 3.657e-23 -22.347 -22.437 -0.090 (0) + Fe(SO4)2- 4.811e-24 3.896e-24 -23.318 -23.409 -0.092 (0) + Fe+3 3.093e-24 6.848e-25 -23.510 -24.164 -0.655 (0) + FeCl+2 5.672e-25 2.486e-25 -24.246 -24.604 -0.358 (0) + FeCl2+ 1.641e-26 1.335e-26 -25.785 -25.875 -0.090 (0) + FeCl3 1.582e-29 1.605e-29 -28.801 -28.795 0.006 (0) + FeHSO4+2 4.321e-30 1.858e-30 -29.364 -29.731 -0.366 (0) + Fe2(OH)2+4 4.263e-35 1.458e-36 -34.370 -35.836 -1.466 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.618 -47.908 -2.290 (0) +H(0) 6.909e-12 + H2 3.455e-12 3.503e-12 -11.462 -11.456 0.006 28.61 Na 1.500e-02 - Na+ 1.464e-02 1.191e-02 -1.835 -1.924 -0.090 -1.16 - NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16 - NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41 - NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31 - NaOH 6.248e-19 6.337e-19 -18.204 -18.198 0.006 (0) + Na+ 1.464e-02 1.191e-02 -1.834 -1.924 -0.090 -1.16 + NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 19.16 + NaHCO3 1.691e-06 1.715e-06 -5.772 -5.766 0.006 2.13 + NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.14 + NaOH 6.260e-19 6.348e-19 -18.203 -18.197 0.006 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.475 -69.469 0.006 30.40 -S(-2) 3.517e-10 - HS- 3.110e-10 2.482e-10 -9.507 -9.605 -0.098 20.81 - H2S 4.066e-11 4.124e-11 -10.391 -10.385 0.006 37.16 - S-2 3.598e-15 1.577e-15 -14.444 -14.802 -0.358 (0) - Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0) + O2 0.000e+00 0.000e+00 -69.476 -69.470 0.006 30.40 +S(-2) 3.522e-10 + HS- 3.115e-10 2.486e-10 -9.507 -9.605 -0.098 20.81 + H2S 4.067e-11 4.125e-11 -10.391 -10.385 0.006 37.16 + S-2 3.609e-15 1.582e-15 -14.443 -14.801 -0.358 (0) + Fe(HS)2 1.443e-18 1.464e-18 -17.841 -17.835 0.006 (0) + Fe(HS)3- 4.893e-26 3.962e-26 -25.310 -25.402 -0.092 (0) S(6) 1.600e-02 SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 14.82 - CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50 - NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16 - FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0) - HSO4- 1.111e-08 8.998e-09 -7.954 -8.046 -0.092 40.47 - CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0) - FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0) - FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0) - FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0) + CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 + NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 19.16 + FeSO4 2.270e-08 2.302e-08 -7.644 -7.638 0.006 (0) + HSO4- 1.110e-08 8.986e-09 -7.955 -8.046 -0.092 40.47 + CaHSO4+ 6.988e-10 5.659e-10 -9.156 -9.247 -0.092 (0) + FeHSO4+ 3.546e-15 2.872e-15 -14.450 -14.542 -0.092 (0) + FeSO4+ 4.494e-23 3.657e-23 -22.347 -22.437 -0.090 (0) + Fe(SO4)2- 4.811e-24 3.896e-24 -23.318 -23.409 -0.092 (0) + FeHSO4+2 4.321e-30 1.858e-30 -29.364 -29.731 -0.366 (0) ------------------------------Saturation indices------------------------------- @@ -967,7 +967,7 @@ S(6) 1.600e-02 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O O2(g) -66.58 -69.47 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.88 -13.77 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S @@ -999,37 +999,37 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.648e-02 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.685e-02 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum 0.00 -4.58 -4.58 0.000e+00 9.552e-03 9.552e-03 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.649e-02 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 +Gypsum 0.00 -4.58 -4.58 0.000e+00 9.549e-03 9.549e-03 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.650e-04 3.648e-04 - Ca 1.730e-02 1.730e-02 + C 3.553e-04 3.551e-04 + Ca 1.730e-02 1.729e-02 Cl 2.501e-02 2.500e-02 - Fe 8.880e-08 8.876e-08 + Fe 8.858e-08 8.854e-08 Na 2.501e-02 2.500e-02 - S 1.712e-02 1.711e-02 + S 1.713e-02 1.712e-02 ----------------------------Description of solution---------------------------- - pH = 7.715 Charge balance + pH = 7.716 Charge balance pe = -3.561 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 5121 Density (g/cm3) = 1.00041 Volume (L) = 1.00405 Activity of water = 0.999 - Ionic strength = 7.438e-02 + Ionic strength = 7.439e-02 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.619e-04 - Total CO2 (mol/kg) = 3.650e-04 + Total alkalinity (eq/kg) = 3.524e-04 + Total CO2 (mol/kg) = 3.553e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.161e-09 + Electrical balance (eq) = -1.166e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.109609e+02 @@ -1040,87 +1040,87 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.697e-07 5.248e-07 -6.174 -6.280 -0.106 -3.80 - H+ 2.300e-08 1.926e-08 -7.638 -7.715 -0.077 0.00 + OH- 6.707e-07 5.256e-07 -6.173 -6.279 -0.106 -3.80 + H+ 2.296e-08 1.923e-08 -7.639 -7.716 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 -C(-4) 1.532e-14 - CH4 1.532e-14 1.559e-14 -13.815 -13.807 0.007 32.22 -C(4) 3.650e-04 - HCO3- 3.136e-04 2.528e-04 -3.504 -3.597 -0.094 25.09 - CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82 - NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41 - CO2 1.077e-05 1.096e-05 -4.968 -4.960 0.007 30.26 +C(-4) 1.533e-14 + CH4 1.533e-14 1.559e-14 -13.815 -13.807 0.007 32.22 +C(4) 3.553e-04 + HCO3- 3.133e-04 2.524e-04 -3.504 -3.598 -0.094 25.11 + CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82 + CO2 1.074e-05 1.093e-05 -4.969 -4.961 0.007 29.09 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - CO3-2 1.459e-06 6.154e-07 -5.836 -6.211 -0.375 -3.35 - NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25 - FeHCO3+ 8.635e-10 6.892e-10 -9.064 -9.162 -0.098 (0) - FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0) + NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 2.13 + CO3-2 1.460e-06 6.155e-07 -5.836 -6.211 -0.375 -4.57 + NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.05 + FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0) + FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0) Ca 1.730e-02 - Ca+2 1.268e-02 5.383e-03 -1.897 -2.269 -0.372 -17.52 + Ca+2 1.267e-02 5.382e-03 -1.897 -2.269 -0.372 -17.52 CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 - CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82 + CaHCO3+ 2.135e-05 1.733e-05 -4.671 -4.761 -0.090 9.82 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.803e-08 4.632e-08 -7.236 -7.334 -0.098 (0) - CaHSO4+ 7.423e-10 5.925e-10 -9.129 -9.227 -0.098 (0) + CaOH+ 5.810e-08 4.638e-08 -7.236 -7.334 -0.098 (0) + CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0) Cl 2.501e-02 Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0) - FeCl+2 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0) -Fe(2) 8.880e-08 - Fe+2 6.274e-08 2.727e-08 -7.202 -7.564 -0.362 -21.52 - FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0) - FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0) - FeHCO3+ 8.635e-10 6.892e-10 -9.064 -9.162 -0.098 (0) - FeOH+ 5.578e-10 4.471e-10 -9.253 -9.350 -0.096 (0) - FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0) - Fe(OH)2 1.940e-13 1.973e-13 -12.712 -12.705 0.007 (0) - FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0) - Fe(OH)3- 4.743e-16 3.801e-16 -15.324 -15.420 -0.096 (0) - Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0) + FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0) + FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0) + FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0) + FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0) +Fe(2) 8.858e-08 + Fe+2 6.258e-08 2.720e-08 -7.204 -7.565 -0.362 -21.52 + FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0) + FeCl+ 9.267e-10 7.396e-10 -9.033 -9.131 -0.098 (0) + FeHCO3+ 8.603e-10 6.866e-10 -9.065 -9.163 -0.098 (0) + FeOH+ 5.572e-10 4.467e-10 -9.254 -9.350 -0.096 (0) + FeCO3 3.948e-10 4.016e-10 -9.404 -9.396 0.007 (0) + Fe(OH)2 1.941e-13 1.974e-13 -12.712 -12.705 0.007 (0) + FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0) + Fe(OH)3- 4.751e-16 3.808e-16 -15.323 -15.419 -0.096 (0) + Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0) + Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0) Fe(3) 3.376e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.110e-15 4.118e-15 -14.292 -14.385 -0.094 (0) - Fe(OH)4- 1.614e-15 1.301e-15 -14.792 -14.886 -0.094 (0) - FeOH+2 5.810e-19 2.398e-19 -18.236 -18.620 -0.384 (0) - FeSO4+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-24 4.109e-24 -23.288 -23.386 -0.098 (0) - Fe+3 3.534e-24 7.164e-25 -23.452 -24.145 -0.693 (0) - FeCl+2 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0) - FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0) - Fe2(OH)2+4 5.706e-35 1.548e-36 -34.244 -35.810 -1.567 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.428 -47.876 -2.448 (0) -H(0) 6.823e-12 - H2 3.412e-12 3.471e-12 -11.467 -11.460 0.007 28.61 + Fe(OH)2+ 5.102e-15 4.112e-15 -14.292 -14.386 -0.094 (0) + Fe(OH)4- 1.616e-15 1.303e-15 -14.791 -14.885 -0.094 (0) + FeOH+2 5.793e-19 2.391e-19 -18.237 -18.621 -0.384 (0) + FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0) + Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0) + Fe+3 3.518e-24 7.133e-25 -23.454 -24.147 -0.693 (0) + FeCl+2 1.028e-24 4.243e-25 -23.988 -24.372 -0.384 (0) + FeCl2+ 4.658e-26 3.734e-26 -25.332 -25.428 -0.096 (0) + FeCl3 7.230e-29 7.355e-29 -28.141 -28.133 0.007 (0) + FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -0.392 (0) + Fe2(OH)2+4 5.674e-35 1.539e-36 -34.246 -35.813 -1.567 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.431 -47.879 -2.448 (0) +H(0) 6.828e-12 + H2 3.414e-12 3.473e-12 -11.467 -11.459 0.007 28.61 Na 2.501e-02 - Na+ 2.440e-02 1.957e-02 -1.613 -1.708 -0.096 -1.14 - NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27 - NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41 - NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25 - NaOH 1.010e-18 1.027e-18 -17.996 -17.988 0.007 (0) + Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.14 + NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 19.27 + NaHCO3 2.732e-06 2.780e-06 -5.563 -5.556 0.007 2.13 + NaCO3- 2.812e-07 2.244e-07 -6.551 -6.649 -0.098 -0.05 + NaOH 1.012e-18 1.029e-18 -17.995 -17.988 0.007 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.469 -69.462 0.007 30.40 -S(-2) 3.521e-10 - HS- 3.117e-10 2.443e-10 -9.506 -9.612 -0.106 20.83 - H2S 4.043e-11 4.113e-11 -10.393 -10.386 0.007 37.16 - S-2 3.711e-15 1.532e-15 -14.431 -14.815 -0.384 (0) - Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0) -S(6) 1.712e-02 + O2 0.000e+00 0.000e+00 -69.470 -69.463 0.007 30.40 +S(-2) 3.527e-10 + HS- 3.122e-10 2.447e-10 -9.506 -9.611 -0.106 20.83 + H2S 4.044e-11 4.114e-11 -10.393 -10.386 0.007 37.16 + S-2 3.722e-15 1.537e-15 -14.429 -14.813 -0.384 (0) + Fe(HS)2 1.426e-18 1.451e-18 -17.846 -17.838 0.007 (0) + Fe(HS)3- 4.844e-26 3.866e-26 -25.315 -25.413 -0.098 (0) +S(6) 1.713e-02 SO4-2 1.193e-02 4.890e-03 -1.923 -2.311 -0.387 14.92 CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 - NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27 - FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0) - HSO4- 1.147e-08 9.156e-09 -7.940 -8.038 -0.098 40.50 - CaHSO4+ 7.423e-10 5.925e-10 -9.129 -9.227 -0.098 (0) - FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0) - FeSO4+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-24 4.109e-24 -23.288 -23.386 -0.098 (0) - FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0) + NaSO4- 5.956e-04 4.800e-04 -3.225 -3.319 -0.094 19.27 + FeSO4 2.325e-08 2.366e-08 -7.634 -7.626 0.007 (0) + HSO4- 1.146e-08 9.144e-09 -7.941 -8.039 -0.098 40.50 + CaHSO4+ 7.413e-10 5.916e-10 -9.130 -9.228 -0.098 (0) + FeHSO4+ 3.747e-15 2.990e-15 -14.426 -14.524 -0.098 (0) + FeSO4+ 4.772e-23 3.825e-23 -22.321 -22.417 -0.096 (0) + Fe(SO4)2- 5.127e-24 4.092e-24 -23.290 -23.388 -0.098 (0) + FeHSO4+2 4.854e-30 1.970e-30 -29.314 -29.706 -0.392 (0) ------------------------------Saturation indices------------------------------- @@ -1133,7 +1133,7 @@ S(6) 1.712e-02 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.55 -9.46 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O diff --git a/ex5.sel b/ex5.sel index 6f1a7061..ccb13663 100644 --- a/ex5.sel +++ b/ex5.sel @@ -1,8 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+00 1.0000e+01 -3.1345e-08 1.0000e+01 1.0441e-08 9.9995e+00 -4.9642e-04 9.9995e+00 -4.9023e-04 0.0000e+00 0.0000e+00 -6.1259 - 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.3011e-04 1.0000e+01 1.3908e-04 0.0000e+00 0.0000e+00 -2.0134 - 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9392e-03 1.0002e+01 2.3930e-03 0.0000e+00 0.0000e+00 -1.0511 - 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5612e-03 1.0005e+01 5.1032e-03 0.0000e+00 0.0000e+00 -0.6351 - 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6178e-02 1.0016e+01 1.5819e-02 0.0000e+00 0.0000e+00 -0.0132 - 1 react 1 -99 0 6 7.71535 -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 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 8.16638 -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 7.97604 -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 7.87735 -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 7.72175 -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 7.71597 -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 diff --git a/ex7.out b/ex7.out index d5902fec..cac2d5e1 100644 --- a/ex7.out +++ b/ex7.out @@ -126,60 +126,60 @@ Using pure phase assemblage 1. Moles in assemblage 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 -3.604e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.519e-03 +CO2(g) -1.50 -2.96 -1.46 1.000e+01 9.996e+00 -3.599e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.516e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.124e-03 6.123e-03 - Ca 2.519e-03 2.519e-03 + C 6.116e-03 6.115e-03 + Ca 2.516e-03 2.516e-03 ----------------------------Description of solution---------------------------- - pH = 6.966 Charge balance + pH = 6.967 Charge balance pe = -1.244 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 + Specific Conductance (uS/cm, 25 oC) = 457 Density (g/cm3) = 0.99739 Volume (L) = 1.00333 Activity of water = 1.000 - Ionic strength = 7.331e-03 + Ionic strength = 7.324e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.038e-03 - Total CO2 (mol/kg) = 6.124e-03 + Total alkalinity (eq/kg) = 5.033e-03 + Total CO2 (mol/kg) = 6.116e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 - Total O = 5.552098e+01 + Total O = 5.552096e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.172e-07 1.082e-07 -6.931 -6.966 -0.035 0.00 - OH- 1.025e-07 9.354e-08 -6.989 -7.029 -0.040 -4.05 + H+ 1.170e-07 1.080e-07 -6.932 -6.967 -0.035 0.00 + OH- 1.027e-07 9.371e-08 -6.988 -7.028 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 4.521e-25 - CH4 4.521e-25 4.528e-25 -24.345 -24.344 0.001 32.22 -C(4) 6.124e-03 - HCO3- 4.915e-03 4.504e-03 -2.308 -2.346 -0.038 24.66 - CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.71 +C(-4) 4.477e-25 + CH4 4.477e-25 4.484e-25 -24.349 -24.348 0.001 32.22 +C(4) 6.116e-03 + HCO3- 4.910e-03 4.500e-03 -2.309 -2.347 -0.038 24.78 + CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 29.09 + CaHCO3+ 1.061e-04 9.733e-05 -3.974 -4.012 -0.037 9.71 CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CO3-2 2.768e-06 1.952e-06 -5.558 -5.709 -0.152 -4.16 -Ca 2.519e-03 - Ca+2 2.407e-03 1.697e-03 -2.618 -2.770 -0.152 -17.97 - CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.71 + CO3-2 2.770e-06 1.954e-06 -5.557 -5.709 -0.152 -5.30 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.97 + CaHCO3+ 1.061e-04 9.733e-05 -3.974 -4.012 -0.037 9.71 CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.847e-09 2.602e-09 -8.546 -8.585 -0.039 (0) -H(0) 5.090e-15 - H2 2.545e-15 2.549e-15 -14.594 -14.594 0.001 28.61 + CaOH+ 2.850e-09 2.605e-09 -8.545 -8.584 -0.039 (0) +H(0) 5.081e-15 + H2 2.541e-15 2.545e-15 -14.595 -14.594 0.001 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.194 -63.193 0.001 30.40 + O2 0.000e+00 0.000e+00 -63.192 -63.191 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -187,7 +187,7 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.50 -24.34 -2.84 CH4 + CH4(g) -21.51 -24.35 -2.84 CH4 CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -280,64 +280,64 @@ Reaction 1. Elements Molality Moles - C 7.124e-03 7.123e-03 - Ca 2.519e-03 2.519e-03 + C 7.116e-03 7.115e-03 + Ca 2.516e-03 2.516e-03 N 7.000e-05 7.000e-05 ----------------------------Description of solution---------------------------- pH = 6.829 Charge balance - pe = -3.719 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 + pe = -3.720 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 460 Density (g/cm3) = 0.99739 Volume (L) = 1.00341 Activity of water = 1.000 - Ionic strength = 7.401e-03 + Ionic strength = 7.394e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.108e-03 - Total CO2 (mol/kg) = 6.624e-03 + Total alkalinity (eq/kg) = 5.103e-03 + Total CO2 (mol/kg) = 6.616e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110146e+02 - Total O = 5.552198e+01 + Total O = 5.552196e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.608e-07 1.484e-07 -6.794 -6.829 -0.035 0.00 - OH- 7.477e-08 6.820e-08 -7.126 -7.166 -0.040 -4.05 + H+ 1.607e-07 1.483e-07 -6.794 -6.829 -0.035 0.00 + OH- 7.484e-08 6.827e-08 -7.126 -7.166 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 32.22 -C(4) 6.624e-03 - HCO3- 4.988e-03 4.569e-03 -2.302 -2.340 -0.038 24.67 - CO2 1.522e-03 1.525e-03 -2.818 -2.817 0.001 30.26 - CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60 - CO3-2 2.051e-06 1.444e-06 -5.688 -5.840 -0.152 -4.16 -Ca 2.519e-03 - Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60 - CaOH+ 2.074e-09 1.894e-09 -8.683 -8.723 -0.039 (0) -H(0) 8.547e-10 - H2 4.273e-10 4.281e-10 -9.369 -9.368 0.001 28.61 +C(4) 6.616e-03 + HCO3- 4.983e-03 4.565e-03 -2.303 -2.341 -0.038 24.78 + CO2 1.519e-03 1.522e-03 -2.818 -2.818 0.001 29.09 + CaHCO3+ 1.075e-04 9.859e-05 -3.969 -4.006 -0.038 9.71 + CaCO3 4.100e-06 4.107e-06 -5.387 -5.386 0.001 -14.60 + CO3-2 2.050e-06 1.444e-06 -5.688 -5.840 -0.152 -5.30 +Ca 2.516e-03 + Ca+2 2.405e-03 1.693e-03 -2.619 -2.771 -0.152 -17.97 + CaHCO3+ 1.075e-04 9.859e-05 -3.969 -4.006 -0.038 9.71 + CaCO3 4.100e-06 4.107e-06 -5.387 -5.386 0.001 -14.60 + CaOH+ 2.074e-09 1.895e-09 -8.683 -8.722 -0.039 (0) +H(0) 8.551e-10 + H2 4.275e-10 4.283e-10 -9.369 -9.368 0.001 28.61 N(-3) 6.986e-05 NH4+ 6.962e-05 6.335e-05 -4.157 -4.198 -0.041 (0) - NH3 2.429e-07 2.433e-07 -6.615 -6.614 0.001 (0) -N(0) 1.387e-07 - N2 6.937e-08 6.949e-08 -7.159 -7.158 0.001 29.29 + NH3 2.431e-07 2.435e-07 -6.614 -6.613 0.001 (0) +N(0) 1.388e-07 + N2 6.941e-08 6.953e-08 -7.159 -7.158 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.352 -62.393 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.704 -84.745 -0.040 29.58 + NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.644 -73.643 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.644 -73.644 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -382,8 +382,8 @@ Reaction 1. Elements Molality Moles - C 8.124e-03 8.123e-03 - Ca 2.519e-03 2.519e-03 + C 8.116e-03 8.115e-03 + Ca 2.516e-03 2.516e-03 N 1.400e-04 1.400e-04 ----------------------------Description of solution---------------------------- @@ -391,48 +391,48 @@ Reaction 1. pH = 6.727 Charge balance pe = -3.642 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 463 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00349 + Density (g/cm3) = 0.99740 + Volume (L) = 1.00348 Activity of water = 1.000 - Ionic strength = 7.470e-03 + Ionic strength = 7.463e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.178e-03 - Total CO2 (mol/kg) = 7.124e-03 + Total alkalinity (eq/kg) = 5.173e-03 + Total CO2 (mol/kg) = 7.116e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 16 Total H = 1.110169e+02 - Total O = 5.552298e+01 + Total O = 5.552296e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.034e-07 1.876e-07 -6.692 -6.727 -0.035 0.00 - OH- 5.916e-08 5.394e-08 -7.228 -7.268 -0.040 -4.05 + H+ 2.033e-07 1.875e-07 -6.692 -6.727 -0.035 0.00 + OH- 5.919e-08 5.397e-08 -7.228 -7.268 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 32.22 -C(4) 7.124e-03 - HCO3- 5.059e-03 4.632e-03 -2.296 -2.334 -0.038 24.67 - CO2 1.951e-03 1.954e-03 -2.710 -2.709 0.001 30.26 - CaHCO3+ 1.090e-04 9.996e-05 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60 - CO3-2 1.647e-06 1.158e-06 -5.783 -5.936 -0.153 -4.15 -Ca 2.519e-03 - Ca+2 2.407e-03 1.691e-03 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.090e-04 9.996e-05 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60 - CaOH+ 1.638e-09 1.496e-09 -8.786 -8.825 -0.039 (0) -H(0) 9.552e-10 - H2 4.776e-10 4.784e-10 -9.321 -9.320 0.001 28.61 +C(4) 7.116e-03 + HCO3- 5.054e-03 4.628e-03 -2.296 -2.335 -0.038 24.78 + CO2 1.948e-03 1.951e-03 -2.710 -2.710 0.001 29.09 + CaHCO3+ 1.088e-04 9.979e-05 -3.963 -4.001 -0.038 9.71 + CaCO3 3.281e-06 3.287e-06 -5.484 -5.483 0.001 -14.60 + CO3-2 1.646e-06 1.158e-06 -5.784 -5.936 -0.153 -5.30 +Ca 2.516e-03 + Ca+2 2.404e-03 1.690e-03 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.088e-04 9.979e-05 -3.963 -4.001 -0.038 9.71 + CaCO3 3.281e-06 3.287e-06 -5.484 -5.483 0.001 -14.60 + CaOH+ 1.638e-09 1.495e-09 -8.786 -8.825 -0.039 (0) +H(0) 9.556e-10 + H2 4.778e-10 4.786e-10 -9.321 -9.320 0.001 28.61 N(-3) 1.398e-04 NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0) - NH3 3.844e-07 3.850e-07 -6.415 -6.414 0.001 (0) -N(0) 2.489e-07 + NH3 3.846e-07 3.853e-07 -6.415 -6.414 0.001 (0) +N(0) 2.490e-07 N2 1.245e-07 1.247e-07 -6.905 -6.904 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.400 -62.440 -0.041 25.02 @@ -489,17 +489,17 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.00 9.991e-01 0.998 0.000e+00 7.201e-05 7.201e-05 -CO2(g) -1.16 6.906e-02 0.994 0.000e+00 4.977e-06 4.977e-06 -H2O(g) -1.50 3.157e-02 0.995 0.000e+00 2.275e-06 2.275e-06 -N2(g) -3.59 2.585e-04 1.000 0.000e+00 1.863e-08 1.863e-08 +CH4(g) -0.00 9.990e-01 0.998 0.000e+00 7.215e-05 7.215e-05 +CO2(g) -1.16 6.916e-02 0.994 0.000e+00 4.995e-06 4.995e-06 +H2O(g) -1.50 3.157e-02 0.995 0.000e+00 2.280e-06 2.280e-06 +N2(g) -3.59 2.585e-04 1.000 0.000e+00 1.867e-08 1.867e-08 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.047e-03 9.046e-03 - Ca 2.519e-03 2.519e-03 + C 9.039e-03 9.038e-03 + Ca 2.516e-03 2.516e-03 N 2.100e-04 2.100e-04 ----------------------------Description of solution---------------------------- @@ -510,44 +510,44 @@ N2(g) -3.59 2.585e-04 1.000 0.000e+00 1.863e-08 1.863e-08 Density (g/cm3) = 0.99740 Volume (L) = 1.00356 Activity of water = 1.000 - Ionic strength = 7.539e-03 + Ionic strength = 7.532e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.248e-03 - Total CO2 (mol/kg) = 7.619e-03 + Total alkalinity (eq/kg) = 5.243e-03 + Total CO2 (mol/kg) = 7.611e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110188e+02 - Total O = 5.552397e+01 + Total O = 5.552395e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.444e-07 2.254e-07 -6.612 -6.647 -0.035 0.00 - OH- 4.926e-08 4.490e-08 -7.307 -7.348 -0.040 -4.05 + H+ 2.444e-07 2.253e-07 -6.612 -6.647 -0.035 0.00 + OH- 4.928e-08 4.492e-08 -7.307 -7.348 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.428e-03 CH4 1.428e-03 1.431e-03 -2.845 -2.844 0.001 32.22 -C(4) 7.619e-03 - HCO3- 5.129e-03 4.695e-03 -2.290 -2.328 -0.038 24.67 - CO2 2.375e-03 2.380e-03 -2.624 -2.624 0.001 30.26 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60 - CO3-2 1.391e-06 9.770e-07 -5.857 -6.010 -0.153 -4.15 -Ca 2.519e-03 - Ca+2 2.406e-03 1.688e-03 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 - CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60 - CaOH+ 1.362e-09 1.243e-09 -8.866 -8.906 -0.040 (0) -H(0) 9.940e-10 - H2 4.970e-10 4.979e-10 -9.304 -9.303 0.001 28.61 +C(4) 7.611e-03 + HCO3- 5.124e-03 4.691e-03 -2.290 -2.329 -0.038 24.78 + CO2 2.372e-03 2.377e-03 -2.625 -2.624 0.001 29.09 + CaHCO3+ 1.101e-04 1.010e-04 -3.958 -3.996 -0.038 9.71 + CaCO3 2.762e-06 2.767e-06 -5.559 -5.558 0.001 -14.60 + CO3-2 1.390e-06 9.764e-07 -5.857 -6.010 -0.153 -5.30 +Ca 2.516e-03 + Ca+2 2.404e-03 1.687e-03 -2.619 -2.773 -0.154 -17.96 + CaHCO3+ 1.101e-04 1.010e-04 -3.958 -3.996 -0.038 9.71 + CaCO3 2.762e-06 2.767e-06 -5.559 -5.558 0.001 -14.60 + CaOH+ 1.361e-09 1.242e-09 -8.866 -8.906 -0.040 (0) +H(0) 9.943e-10 + H2 4.972e-10 4.980e-10 -9.304 -9.303 0.001 28.61 N(-3) 2.096e-04 NH4+ 2.091e-04 1.902e-04 -3.680 -3.721 -0.041 (0) - NH3 4.800e-07 4.808e-07 -6.319 -6.318 0.001 (0) + NH3 4.801e-07 4.810e-07 -6.319 -6.318 0.001 (0) N(0) 3.444e-07 N2 1.722e-07 1.725e-07 -6.764 -6.763 0.001 29.29 N(3) 0.000e+00 @@ -555,7 +555,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.852 -84.893 -0.041 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.775 -73.774 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.776 -73.775 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -605,67 +605,67 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.01 9.877e-01 0.998 0.000e+00 5.885e-04 5.885e-04 -CO2(g) -1.10 8.032e-02 0.994 0.000e+00 4.786e-05 4.786e-05 -H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.881e-05 1.881e-05 -N2(g) -3.41 3.926e-04 1.000 0.000e+00 2.339e-07 2.339e-07 +CH4(g) -0.01 9.876e-01 0.998 0.000e+00 5.887e-04 5.887e-04 +CO2(g) -1.09 8.045e-02 0.994 0.000e+00 4.795e-05 4.795e-05 +H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.882e-05 1.882e-05 +N2(g) -3.41 3.925e-04 1.000 0.000e+00 2.340e-07 2.340e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 9.487e-03 9.487e-03 - Ca 2.519e-03 2.519e-03 + C 9.479e-03 9.479e-03 + Ca 2.516e-03 2.516e-03 N 2.795e-04 2.795e-04 ----------------------------Description of solution---------------------------- pH = 6.587 Charge balance pe = -3.502 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 469 + Specific Conductance (uS/cm, 25 oC) = 468 Density (g/cm3) = 0.99741 Volume (L) = 1.00359 Activity of water = 1.000 - Ionic strength = 7.606e-03 + Ionic strength = 7.599e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.317e-03 - Total CO2 (mol/kg) = 8.076e-03 + Total alkalinity (eq/kg) = 5.312e-03 + Total CO2 (mol/kg) = 8.067e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110189e+02 - Total O = 5.552487e+01 + Total O = 5.552485e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.807e-07 2.587e-07 -6.552 -6.587 -0.035 0.00 - OH- 4.293e-08 3.912e-08 -7.367 -7.408 -0.040 -4.05 + H+ 2.806e-07 2.587e-07 -6.552 -6.587 -0.035 0.00 + OH- 4.294e-08 3.912e-08 -7.367 -7.408 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.412e-03 CH4 1.412e-03 1.414e-03 -2.850 -2.849 0.001 32.22 -C(4) 8.076e-03 - HCO3- 5.198e-03 4.757e-03 -2.284 -2.323 -0.039 24.67 - CO2 2.762e-03 2.767e-03 -2.559 -2.558 0.001 30.26 - CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60 - CO3-2 1.229e-06 8.623e-07 -5.910 -6.064 -0.154 -4.15 -Ca 2.519e-03 - Ca+2 2.405e-03 1.685e-03 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60 - CaOH+ 1.184e-09 1.081e-09 -8.926 -8.966 -0.040 (0) -H(0) 9.544e-10 - H2 4.772e-10 4.781e-10 -9.321 -9.321 0.001 28.61 +C(4) 8.067e-03 + HCO3- 5.193e-03 4.752e-03 -2.285 -2.323 -0.039 24.78 + CO2 2.759e-03 2.764e-03 -2.559 -2.558 0.001 29.09 + CaHCO3+ 1.114e-04 1.021e-04 -3.953 -3.991 -0.038 9.72 + CaCO3 2.434e-06 2.438e-06 -5.614 -5.613 0.001 -14.60 + CO3-2 1.229e-06 8.617e-07 -5.911 -6.065 -0.154 -5.30 +Ca 2.516e-03 + Ca+2 2.403e-03 1.684e-03 -2.619 -2.774 -0.154 -17.96 + CaHCO3+ 1.114e-04 1.021e-04 -3.953 -3.991 -0.038 9.72 + CaCO3 2.434e-06 2.438e-06 -5.614 -5.613 0.001 -14.60 + CaOH+ 1.184e-09 1.080e-09 -8.927 -8.966 -0.040 (0) +H(0) 9.547e-10 + H2 4.773e-10 4.782e-10 -9.321 -9.320 0.001 28.61 N(-3) 2.790e-04 - NH4+ 2.785e-04 2.531e-04 -3.555 -3.597 -0.042 (0) - NH3 5.565e-07 5.574e-07 -6.255 -6.254 0.001 (0) -N(0) 5.229e-07 - N2 2.615e-07 2.619e-07 -6.583 -6.582 0.001 29.29 + NH4+ 2.785e-04 2.531e-04 -3.555 -3.597 -0.041 (0) + NH3 5.566e-07 5.576e-07 -6.254 -6.254 0.001 (0) +N(0) 5.228e-07 + N2 2.614e-07 2.619e-07 -6.583 -6.582 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041 25.02 N(5) 0.000e+00 @@ -721,17 +721,17 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.02 9.455e-01 0.998 0.000e+00 2.651e-03 2.651e-03 -CO2(g) -0.91 1.219e-01 0.994 0.000e+00 3.418e-04 3.418e-04 -H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.855e-05 8.855e-05 +CH4(g) -0.02 9.453e-01 0.998 0.000e+00 2.652e-03 2.652e-03 +CO2(g) -0.91 1.221e-01 0.994 0.000e+00 3.425e-04 3.425e-04 +H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.858e-05 8.858e-05 N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.113e-02 1.113e-02 - Ca 2.519e-03 2.519e-03 + C 1.112e-02 1.112e-02 + Ca 2.517e-03 2.516e-03 N 5.542e-04 5.542e-04 ----------------------------Description of solution---------------------------- @@ -739,53 +739,53 @@ N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06 pH = 6.428 Charge balance pe = -3.317 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 479 - Density (g/cm3) = 0.99744 + Density (g/cm3) = 0.99745 Volume (L) = 1.00371 Activity of water = 1.000 - Ionic strength = 7.872e-03 + Ionic strength = 7.865e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.591e-03 - Total CO2 (mol/kg) = 9.779e-03 + Total alkalinity (eq/kg) = 5.586e-03 + Total CO2 (mol/kg) = 9.771e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 21 Total H = 1.110193e+02 - Total O = 5.552821e+01 + Total O = 5.552819e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.058e-07 3.737e-07 -6.392 -6.428 -0.036 0.00 - OH- 2.977e-08 2.708e-08 -7.526 -7.567 -0.041 -4.05 + H+ 4.058e-07 3.736e-07 -6.392 -6.428 -0.036 0.00 + OH- 2.977e-08 2.709e-08 -7.526 -7.567 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.351e-03 - CH4 1.351e-03 1.354e-03 -2.869 -2.868 0.001 32.22 -C(4) 9.779e-03 - HCO3- 5.469e-03 4.998e-03 -2.262 -2.301 -0.039 24.67 - CO2 4.192e-03 4.199e-03 -2.378 -2.377 0.001 30.26 - CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60 - CO3-2 8.993e-07 6.273e-07 -6.046 -6.203 -0.156 -4.14 -Ca 2.519e-03 - Ca+2 2.401e-03 1.674e-03 -2.620 -2.776 -0.157 -17.96 - CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60 - CaOH+ 8.155e-10 7.431e-10 -9.089 -9.129 -0.040 (0) -H(0) 8.505e-10 - H2 4.253e-10 4.260e-10 -9.371 -9.371 0.001 28.61 + CH4 1.351e-03 1.354e-03 -2.869 -2.869 0.001 32.22 +C(4) 9.771e-03 + HCO3- 5.464e-03 4.993e-03 -2.263 -2.302 -0.039 24.78 + CO2 4.188e-03 4.195e-03 -2.378 -2.377 0.001 29.09 + CaHCO3+ 1.164e-04 1.065e-04 -3.934 -3.973 -0.039 9.72 + CaCO3 1.758e-06 1.761e-06 -5.755 -5.754 0.001 -14.60 + CO3-2 8.984e-07 6.268e-07 -6.047 -6.203 -0.156 -5.29 +Ca 2.517e-03 + Ca+2 2.398e-03 1.672e-03 -2.620 -2.777 -0.157 -17.96 + CaHCO3+ 1.164e-04 1.065e-04 -3.934 -3.973 -0.039 9.72 + CaCO3 1.758e-06 1.761e-06 -5.755 -5.754 0.001 -14.60 + CaOH+ 8.149e-10 7.426e-10 -9.089 -9.129 -0.040 (0) +H(0) 8.507e-10 + H2 4.253e-10 4.261e-10 -9.371 -9.370 0.001 28.61 N(-3) 5.528e-04 - NH4+ 5.520e-04 5.009e-04 -3.258 -3.300 -0.042 (0) - NH3 7.626e-07 7.640e-07 -6.118 -6.117 0.001 (0) -N(0) 1.388e-06 - N2 6.939e-07 6.952e-07 -6.159 -6.158 0.001 29.29 + NH4+ 5.520e-04 5.010e-04 -3.258 -3.300 -0.042 (0) + NH3 7.627e-07 7.641e-07 -6.118 -6.117 0.001 (0) +N(0) 1.387e-06 + N2 6.937e-07 6.949e-07 -6.159 -6.158 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.249 -62.291 -0.042 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.599 -84.640 -0.042 29.58 + NO3- 0.000e+00 0.000e+00 -84.599 -84.641 -0.042 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.640 -73.639 0.001 30.40 @@ -829,7 +829,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.88e-01 liters + Gas volume: 1.89e-01 liters Molar volume: 2.22e+01 liters/mole P * Vm / RT: 0.99690 (Compressibility Factor Z) @@ -837,71 +837,71 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.06 8.757e-01 0.998 0.000e+00 6.766e-03 6.766e-03 -CO2(g) -0.72 1.899e-01 0.994 0.000e+00 1.468e-03 1.468e-03 -H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.441e-04 2.441e-04 -N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.184e-05 2.184e-05 +CH4(g) -0.06 8.753e-01 0.998 0.000e+00 6.767e-03 6.767e-03 +CO2(g) -0.72 1.903e-01 0.994 0.000e+00 1.471e-03 1.471e-03 +H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.442e-04 2.442e-04 +N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.185e-05 2.185e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.389e-02 1.389e-02 - Ca 2.519e-03 2.519e-03 + C 1.388e-02 1.388e-02 + Ca 2.517e-03 2.516e-03 N 1.076e-03 1.076e-03 ----------------------------Description of solution---------------------------- pH = 6.273 Charge balance pe = -3.134 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 499 - Density (g/cm3) = 0.99750 - Volume (L) = 1.00392 + Specific Conductance (uS/cm, 25 oC) = 498 + Density (g/cm3) = 0.99751 + Volume (L) = 1.00391 Activity of water = 1.000 - Ionic strength = 8.374e-03 + Ionic strength = 8.367e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.111e-03 - Total CO2 (mol/kg) = 1.264e-02 + Total alkalinity (eq/kg) = 6.106e-03 + Total CO2 (mol/kg) = 1.263e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110202e+02 - Total O = 5.553380e+01 + Total O = 5.553378e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.808e-07 5.337e-07 -6.236 -6.273 -0.037 0.00 - OH- 2.090e-08 1.896e-08 -7.680 -7.722 -0.042 -4.04 + H+ 5.806e-07 5.336e-07 -6.236 -6.273 -0.037 0.00 + OH- 2.090e-08 1.897e-08 -7.680 -7.722 -0.042 -4.04 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.252e-03 - CH4 1.252e-03 1.254e-03 -2.903 -2.902 0.001 32.22 -C(4) 1.264e-02 - CO2 6.531e-03 6.543e-03 -2.185 -2.184 0.001 30.26 - HCO3- 5.980e-03 5.452e-03 -2.223 -2.263 -0.040 24.67 - CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 - CO3-2 6.936e-07 4.792e-07 -6.159 -6.319 -0.161 -4.13 -Ca 2.519e-03 - Ca+2 2.392e-03 1.651e-03 -2.621 -2.782 -0.161 -17.95 - CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 - CaOH+ 5.648e-10 5.134e-10 -9.248 -9.290 -0.041 (0) -H(0) 7.467e-10 +C(-4) 1.251e-03 + CH4 1.251e-03 1.253e-03 -2.903 -2.902 0.001 32.22 +C(4) 1.263e-02 + CO2 6.524e-03 6.537e-03 -2.185 -2.185 0.001 29.09 + HCO3- 5.976e-03 5.448e-03 -2.224 -2.264 -0.040 24.79 + CaHCO3+ 1.256e-04 1.147e-04 -3.901 -3.941 -0.040 9.72 + CaCO3 1.325e-06 1.327e-06 -5.878 -5.877 0.001 -14.60 + CO3-2 6.931e-07 4.789e-07 -6.159 -6.320 -0.161 -5.28 +Ca 2.517e-03 + Ca+2 2.390e-03 1.650e-03 -2.622 -2.783 -0.161 -17.95 + CaHCO3+ 1.256e-04 1.147e-04 -3.901 -3.941 -0.040 9.72 + CaCO3 1.325e-06 1.327e-06 -5.878 -5.877 0.001 -14.60 + CaOH+ 5.644e-10 5.130e-10 -9.248 -9.290 -0.041 (0) +H(0) 7.468e-10 H2 3.734e-10 3.741e-10 -9.428 -9.427 0.001 28.61 N(-3) 1.073e-03 NH4+ 1.072e-03 9.697e-04 -2.970 -3.013 -0.043 (0) - NH3 1.033e-06 1.035e-06 -5.986 -5.985 0.001 (0) -N(0) 3.766e-06 + NH3 1.034e-06 1.036e-06 -5.986 -5.985 0.001 (0) +N(0) 3.765e-06 N2 1.883e-06 1.886e-06 -5.725 -5.724 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.101 -62.144 -0.043 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.394 -84.437 -0.043 29.59 + NO3- 0.000e+00 0.000e+00 -84.395 -84.437 -0.043 29.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.527 -73.526 0.001 30.40 @@ -953,73 +953,73 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.11 7.800e-01 0.998 0.000e+00 1.500e-02 1.500e-02 -CO2(g) -0.55 2.806e-01 0.994 0.000e+00 5.397e-03 5.397e-03 -H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.079e-04 6.079e-04 -N2(g) -2.11 7.835e-03 1.000 0.000e+00 1.507e-04 1.507e-04 +CH4(g) -0.11 7.796e-01 0.998 0.000e+00 1.500e-02 1.500e-02 +CO2(g) -0.55 2.810e-01 0.994 0.000e+00 5.408e-03 5.408e-03 +H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.083e-04 6.083e-04 +N2(g) -2.11 7.838e-03 1.000 0.000e+00 1.508e-04 1.508e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.772e-02 1.772e-02 - Ca 2.519e-03 2.519e-03 - N 1.939e-03 1.939e-03 + C 1.771e-02 1.770e-02 + Ca 2.517e-03 2.516e-03 + N 1.938e-03 1.938e-03 ----------------------------Description of solution---------------------------- pH = 6.159 Charge balance pe = -2.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 531 - Density (g/cm3) = 0.99760 - Volume (L) = 1.00420 + Specific Conductance (uS/cm, 25 oC) = 530 + Density (g/cm3) = 0.99761 + Volume (L) = 1.00419 Activity of water = 1.000 - Ionic strength = 9.201e-03 + Ionic strength = 9.194e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.967e-03 - Total CO2 (mol/kg) = 1.661e-02 + Total alkalinity (eq/kg) = 6.961e-03 + Total CO2 (mol/kg) = 1.659e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.110219e+02 - Total O = 5.554158e+01 + Total O = 5.554154e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.574e-07 6.937e-07 -6.121 -6.159 -0.038 0.00 - OH- 1.614e-08 1.459e-08 -7.792 -7.836 -0.044 -4.04 + H+ 7.569e-07 6.933e-07 -6.121 -6.159 -0.038 0.00 + OH- 1.615e-08 1.459e-08 -7.792 -7.836 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.115e-03 - CH4 1.115e-03 1.117e-03 -2.953 -2.952 0.001 32.22 -C(4) 1.661e-02 - CO2 9.646e-03 9.667e-03 -2.016 -2.015 0.001 30.26 - HCO3- 6.822e-03 6.196e-03 -2.166 -2.208 -0.042 24.68 - CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60 - CO3-2 6.156e-07 4.189e-07 -6.211 -6.378 -0.167 -4.11 -Ca 2.519e-03 - Ca+2 2.377e-03 1.617e-03 -2.624 -2.791 -0.168 -17.94 - CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60 - CaOH+ 4.270e-10 3.866e-10 -9.370 -9.413 -0.043 (0) -H(0) 6.578e-10 - H2 3.289e-10 3.296e-10 -9.483 -9.482 0.001 28.61 +C(-4) 1.114e-03 + CH4 1.114e-03 1.116e-03 -2.953 -2.952 0.001 32.22 +C(4) 1.659e-02 + CO2 9.633e-03 9.654e-03 -2.016 -2.015 0.001 29.09 + HCO3- 6.817e-03 6.191e-03 -2.166 -2.208 -0.042 24.79 + CaHCO3+ 1.403e-04 1.276e-04 -3.853 -3.894 -0.041 9.72 + CaCO3 1.134e-06 1.136e-06 -5.945 -5.944 0.001 -14.60 + CO3-2 6.155e-07 4.188e-07 -6.211 -6.378 -0.167 -5.26 +Ca 2.517e-03 + Ca+2 2.375e-03 1.615e-03 -2.624 -2.792 -0.167 -17.94 + CaHCO3+ 1.403e-04 1.276e-04 -3.853 -3.894 -0.041 9.72 + CaCO3 1.134e-06 1.136e-06 -5.945 -5.944 0.001 -14.60 + CaOH+ 4.269e-10 3.865e-10 -9.370 -9.413 -0.043 (0) +H(0) 6.580e-10 + H2 3.290e-10 3.297e-10 -9.483 -9.482 0.001 28.61 N(-3) 1.928e-03 - NH4+ 1.927e-03 1.736e-03 -2.715 -2.760 -0.045 (0) - NH3 1.423e-06 1.426e-06 -5.847 -5.846 0.001 (0) + NH4+ 1.927e-03 1.736e-03 -2.715 -2.761 -0.045 (0) + NH3 1.424e-06 1.427e-06 -5.847 -5.846 0.001 (0) N(0) 1.044e-05 - N2 5.218e-06 5.229e-06 -5.283 -5.282 0.001 29.29 + N2 5.220e-06 5.231e-06 -5.282 -5.281 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.910 -61.954 -0.045 25.03 + NO2- 0.000e+00 0.000e+00 -61.909 -61.954 -0.045 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.148 -84.193 -0.045 29.59 + NO3- 0.000e+00 0.000e+00 -84.148 -84.192 -0.045 29.59 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.417 -73.416 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.418 -73.417 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1028,7 +1028,7 @@ O(0) 0.000e+00 Aragonite -0.83 -9.17 -8.34 CaCO3 Calcite -0.69 -9.17 -8.48 CaCO3 CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998. - CO2(g) -0.55 -2.01 -1.46 CO2 Pressure 0.3 atm, phi 0.994. + CO2(g) -0.55 -2.02 -1.46 CO2 Pressure 0.3 atm, phi 0.994. H2(g) -6.38 -9.48 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000. @@ -1069,73 +1069,73 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.17 6.838e-01 0.998 0.000e+00 3.163e-02 3.163e-02 -CO2(g) -0.43 3.674e-01 0.994 0.000e+00 1.699e-02 1.699e-02 +CH4(g) -0.17 6.835e-01 0.998 0.000e+00 3.163e-02 3.163e-02 +CO2(g) -0.43 3.677e-01 0.994 0.000e+00 1.702e-02 1.702e-02 H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.463e-03 1.463e-03 -N2(g) -1.76 1.723e-02 1.000 0.000e+00 7.972e-04 7.972e-04 +N2(g) -1.76 1.724e-02 1.000 0.000e+00 7.979e-04 7.979e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.150e-02 2.150e-02 - Ca 2.519e-03 2.519e-03 - N 2.886e-03 2.886e-03 + C 2.147e-02 2.147e-02 + Ca 2.517e-03 2.516e-03 + N 2.884e-03 2.884e-03 ----------------------------Description of solution---------------------------- - pH = 6.095 Charge balance - pe = -2.907 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 566 - Density (g/cm3) = 0.99769 - Volume (L) = 1.00448 + pH = 6.096 Charge balance + pe = -2.908 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 565 + Density (g/cm3) = 0.99770 + Volume (L) = 1.00446 Activity of water = 1.000 Ionic strength = 1.010e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 7.901e-03 - Total CO2 (mol/kg) = 2.052e-02 + Total alkalinity (eq/kg) = 7.895e-03 + Total CO2 (mol/kg) = 2.049e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.110244e+02 - Total O = 5.554953e+01 + Total O = 5.554947e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.800e-07 8.035e-07 -6.055 -6.095 -0.040 0.00 - OH- 1.400e-08 1.259e-08 -7.854 -7.900 -0.046 -4.03 + H+ 8.790e-07 8.026e-07 -6.056 -6.096 -0.040 0.00 + OH- 1.401e-08 1.261e-08 -7.853 -7.899 -0.046 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 9.770e-04 - CH4 9.770e-04 9.792e-04 -3.010 -3.009 0.001 32.22 -C(4) 2.052e-02 - CO2 1.263e-02 1.266e-02 -1.899 -1.898 0.001 30.26 - HCO3- 7.741e-03 7.003e-03 -2.111 -2.155 -0.044 24.69 - CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60 - CO3-2 6.103e-07 4.088e-07 -6.214 -6.389 -0.174 -4.10 -Ca 2.519e-03 - Ca+2 2.362e-03 1.581e-03 -2.627 -2.801 -0.174 -17.93 - CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60 - CaOH+ 3.621e-10 3.264e-10 -9.441 -9.486 -0.045 (0) -H(0) 5.949e-10 - H2 2.975e-10 2.982e-10 -9.527 -9.526 0.001 28.61 -N(-3) 2.863e-03 - NH4+ 2.861e-03 2.565e-03 -2.543 -2.591 -0.047 (0) - NH3 1.815e-06 1.820e-06 -5.741 -5.740 0.001 (0) -N(0) 2.295e-05 - N2 1.148e-05 1.150e-05 -4.940 -4.939 0.001 29.29 +C(-4) 9.765e-04 + CH4 9.765e-04 9.788e-04 -3.010 -3.009 0.001 32.22 +C(4) 2.049e-02 + CO2 1.260e-02 1.263e-02 -1.900 -1.899 0.001 29.09 + HCO3- 7.735e-03 6.998e-03 -2.112 -2.155 -0.043 24.80 + CaHCO3+ 1.556e-04 1.410e-04 -3.808 -3.851 -0.043 9.72 + CaCO3 1.083e-06 1.085e-06 -5.965 -5.964 0.001 -14.60 + CO3-2 6.105e-07 4.090e-07 -6.214 -6.388 -0.174 -5.24 +Ca 2.517e-03 + Ca+2 2.360e-03 1.580e-03 -2.627 -2.801 -0.174 -17.93 + CaHCO3+ 1.556e-04 1.410e-04 -3.808 -3.851 -0.043 9.72 + CaCO3 1.083e-06 1.085e-06 -5.965 -5.964 0.001 -14.60 + CaOH+ 3.622e-10 3.265e-10 -9.441 -9.486 -0.045 (0) +H(0) 5.952e-10 + H2 2.976e-10 2.983e-10 -9.526 -9.525 0.001 28.61 +N(-3) 2.862e-03 + NH4+ 2.860e-03 2.564e-03 -2.544 -2.591 -0.047 (0) + NH3 1.817e-06 1.821e-06 -5.741 -5.740 0.001 (0) +N(0) 2.296e-05 + N2 1.148e-05 1.151e-05 -4.940 -4.939 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.735 -61.782 -0.047 25.03 + NO2- 0.000e+00 0.000e+00 -61.735 -61.781 -0.047 25.03 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.930 -83.976 -0.047 29.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.330 -73.329 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.331 -73.330 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1179,77 +1179,77 @@ Reaction 1. Total pressure: 1.10 atmospheres (Peng-Robinson calculation) Gas volume: 2.51e+00 liters Molar volume: 2.22e+01 liters/mole - P * Vm / RT: 0.99620 (Compressibility Factor Z) + P * Vm / RT: 0.99621 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.21 6.187e-01 0.998 0.000e+00 6.361e-02 6.361e-02 -CO2(g) -0.37 4.240e-01 0.994 0.000e+00 4.359e-02 4.359e-02 -H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.251e-03 3.251e-03 -N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.636e-03 2.636e-03 +CH4(g) -0.21 6.186e-01 0.998 0.000e+00 6.361e-02 6.361e-02 +CO2(g) -0.37 4.242e-01 0.994 0.000e+00 4.362e-02 4.362e-02 +H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03 +N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.638e-03 2.638e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.393e-02 2.393e-02 - Ca 2.519e-03 2.519e-03 - N 3.477e-03 3.477e-03 + C 2.389e-02 2.389e-02 + Ca 2.517e-03 2.516e-03 + N 3.475e-03 3.475e-03 ----------------------------Description of solution---------------------------- pH = 6.063 Charge balance - pe = -2.862 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 588 - Density (g/cm3) = 0.99775 - Volume (L) = 1.00468 + pe = -2.863 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 587 + Density (g/cm3) = 0.99776 + Volume (L) = 1.00466 Activity of water = 0.999 - Ionic strength = 1.067e-02 + Ionic strength = 1.066e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.482e-03 - Total CO2 (mol/kg) = 2.305e-02 + Total alkalinity (eq/kg) = 8.474e-03 + Total CO2 (mol/kg) = 2.301e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 - Total H = 1.110278e+02 - Total O = 5.555556e+01 + Total H = 1.110277e+02 + Total O = 5.555547e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.498e-07 8.655e-07 -6.022 -6.063 -0.040 0.00 - OH- 1.303e-08 1.169e-08 -7.885 -7.932 -0.047 -4.03 + H+ 9.484e-07 8.643e-07 -6.023 -6.063 -0.040 0.00 + OH- 1.305e-08 1.171e-08 -7.885 -7.932 -0.047 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.840e-04 - CH4 8.840e-04 8.861e-04 -3.054 -3.053 0.001 32.22 -C(4) 2.305e-02 - CO2 1.457e-02 1.461e-02 -1.837 -1.835 0.001 30.26 - HCO3- 8.312e-03 7.502e-03 -2.080 -2.125 -0.045 24.69 - CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-06 1.066e-06 -5.973 -5.972 0.001 -14.60 - CO3-2 6.126e-07 4.065e-07 -6.213 -6.391 -0.178 -4.08 -Ca 2.519e-03 - Ca+2 2.353e-03 1.560e-03 -2.628 -2.807 -0.178 -17.92 - CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-06 1.066e-06 -5.973 -5.972 0.001 -14.60 - CaOH+ 3.325e-10 2.990e-10 -9.478 -9.524 -0.046 (0) -H(0) 5.598e-10 - H2 2.799e-10 2.806e-10 -9.553 -9.552 0.001 28.61 -N(-3) 3.443e-03 - NH4+ 3.441e-03 3.077e-03 -2.463 -2.512 -0.049 (0) - NH3 2.021e-06 2.026e-06 -5.694 -5.693 0.001 (0) -N(0) 3.415e-05 - N2 1.708e-05 1.712e-05 -4.768 -4.767 0.001 29.29 +C(-4) 8.837e-04 + CH4 8.837e-04 8.859e-04 -3.054 -3.053 0.001 32.22 +C(4) 2.301e-02 + CO2 1.454e-02 1.457e-02 -1.838 -1.836 0.001 29.09 + HCO3- 8.305e-03 7.496e-03 -2.081 -2.125 -0.045 24.80 + CaHCO3+ 1.649e-04 1.491e-04 -3.783 -3.827 -0.044 9.73 + CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60 + CO3-2 6.129e-07 4.068e-07 -6.213 -6.391 -0.178 -5.23 +Ca 2.517e-03 + Ca+2 2.351e-03 1.559e-03 -2.629 -2.807 -0.178 -17.92 + CaHCO3+ 1.649e-04 1.491e-04 -3.783 -3.827 -0.044 9.73 + CaCO3 1.063e-06 1.065e-06 -5.974 -5.972 0.001 -14.60 + CaOH+ 3.327e-10 2.992e-10 -9.478 -9.524 -0.046 (0) +H(0) 5.600e-10 + H2 2.800e-10 2.807e-10 -9.553 -9.552 0.001 28.61 +N(-3) 3.441e-03 + NH4+ 3.439e-03 3.075e-03 -2.464 -2.512 -0.049 (0) + NH3 2.023e-06 2.028e-06 -5.694 -5.693 0.001 (0) +N(0) 3.416e-05 + N2 1.708e-05 1.712e-05 -4.768 -4.766 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.809 -83.856 -0.048 29.60 + NO3- 0.000e+00 0.000e+00 -83.808 -83.856 -0.048 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.278 -73.277 0.001 30.40 @@ -1301,73 +1301,73 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.24 5.813e-01 0.998 0.000e+00 1.293e-01 1.293e-01 -CO2(g) -0.34 4.563e-01 0.994 0.000e+00 1.015e-01 1.015e-01 -H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.038e-03 7.038e-03 -N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.860e-03 6.860e-03 +CH4(g) -0.24 5.812e-01 0.998 0.000e+00 1.293e-01 1.293e-01 +CO2(g) -0.34 4.563e-01 0.994 0.000e+00 1.016e-01 1.016e-01 +H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.039e-03 7.039e-03 +N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.861e-03 6.861e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.528e-02 2.528e-02 - Ca 2.519e-03 2.519e-03 - N 3.781e-03 3.780e-03 + C 2.523e-02 2.523e-02 + Ca 2.516e-03 2.516e-03 + N 3.778e-03 3.777e-03 ----------------------------Description of solution---------------------------- - pH = 6.045 Charge balance - pe = -2.837 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 599 - Density (g/cm3) = 0.99778 - Volume (L) = 1.00482 + pH = 6.046 Charge balance + pe = -2.838 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 598 + Density (g/cm3) = 0.99780 + Volume (L) = 1.00480 Activity of water = 0.999 - Ionic strength = 1.095e-02 + Ionic strength = 1.094e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 8.778e-03 - Total CO2 (mol/kg) = 2.445e-02 + Total alkalinity (eq/kg) = 8.770e-03 + Total CO2 (mol/kg) = 2.440e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 20 Total H = 1.110335e+02 - Total O = 5.556092e+01 + Total O = 5.556082e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.895e-07 9.009e-07 -6.005 -6.045 -0.041 0.00 - OH- 1.253e-08 1.123e-08 -7.902 -7.950 -0.048 -4.03 + H+ 9.878e-07 8.994e-07 -6.005 -6.046 -0.041 0.00 + OH- 1.255e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.304e-04 - CH4 8.304e-04 8.325e-04 -3.081 -3.080 0.001 32.22 -C(4) 2.445e-02 - CO2 1.568e-02 1.572e-02 -1.805 -1.804 0.001 30.26 - HCO3- 8.603e-03 7.756e-03 -2.065 -2.110 -0.045 24.70 - CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.73 +C(-4) 8.303e-04 + CH4 8.303e-04 8.324e-04 -3.081 -3.080 0.001 32.22 +C(4) 2.440e-02 + CO2 1.564e-02 1.568e-02 -1.806 -1.805 0.001 29.09 + HCO3- 8.596e-03 7.749e-03 -2.066 -2.111 -0.045 24.80 + CaHCO3+ 1.695e-04 1.531e-04 -3.771 -3.815 -0.044 9.73 CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60 - CO3-2 6.113e-07 4.038e-07 -6.214 -6.394 -0.180 -4.08 -Ca 2.519e-03 - Ca+2 2.348e-03 1.550e-03 -2.629 -2.810 -0.180 -17.91 - CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.73 + CO3-2 6.117e-07 4.041e-07 -6.213 -6.393 -0.180 -5.23 +Ca 2.516e-03 + Ca+2 2.346e-03 1.549e-03 -2.630 -2.810 -0.180 -17.91 + CaHCO3+ 1.695e-04 1.531e-04 -3.771 -3.815 -0.044 9.73 CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60 - CaOH+ 3.178e-10 2.854e-10 -9.498 -9.545 -0.047 (0) -H(0) 5.410e-10 - H2 2.705e-10 2.712e-10 -9.568 -9.567 0.001 28.61 -N(-3) 3.740e-03 - NH4+ 3.737e-03 3.338e-03 -2.427 -2.477 -0.049 (0) - NH3 2.106e-06 2.111e-06 -5.677 -5.675 0.001 (0) + CaOH+ 3.180e-10 2.856e-10 -9.498 -9.544 -0.047 (0) +H(0) 5.414e-10 + H2 2.707e-10 2.714e-10 -9.568 -9.566 0.001 28.61 +N(-3) 3.737e-03 + NH4+ 3.734e-03 3.335e-03 -2.428 -2.477 -0.049 (0) + NH3 2.108e-06 2.113e-06 -5.676 -5.675 0.001 (0) N(0) 4.106e-05 N2 2.053e-05 2.058e-05 -4.688 -4.687 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.595 -61.643 -0.048 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.749 -83.797 -0.048 29.60 + NO3- 0.000e+00 0.000e+00 -83.748 -83.797 -0.048 29.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.248 -73.247 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.249 -73.248 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1381,7 +1381,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001. NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.35 -73.25 -2.89 O2 + O2(g) -70.36 -73.25 -2.89 O2 Reaction step 11. @@ -1418,7 +1418,7 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CH4(g) -0.25 5.622e-01 0.998 0.000e+00 2.609e-01 2.609e-01 -CO2(g) -0.33 4.726e-01 0.994 0.000e+00 2.193e-01 2.193e-01 +CO2(g) -0.33 4.727e-01 0.994 0.000e+00 2.193e-01 2.193e-01 H2O(g) -1.50 3.164e-02 0.993 0.000e+00 1.468e-02 1.468e-02 N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02 @@ -1426,56 +1426,56 @@ N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02 Elements Molality Moles - C 2.596e-02 2.596e-02 - Ca 2.519e-03 2.519e-03 - N 3.923e-03 3.923e-03 + C 2.590e-02 2.591e-02 + Ca 2.516e-03 2.516e-03 + N 3.919e-03 3.920e-03 ----------------------------Description of solution---------------------------- pH = 6.037 Charge balance pe = -2.825 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 604 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00497 + Specific Conductance (uS/cm, 25 oC) = 603 + Density (g/cm3) = 0.99781 + Volume (L) = 1.00495 Activity of water = 0.999 - Ionic strength = 1.109e-02 + Ionic strength = 1.108e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.916e-03 - Total CO2 (mol/kg) = 2.515e-02 + Total alkalinity (eq/kg) = 8.907e-03 + Total CO2 (mol/kg) = 2.510e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 28 Total H = 1.110446e+02 - Total O = 5.556770e+01 + Total O = 5.556760e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.010e-06 9.192e-07 -5.996 -6.037 -0.041 0.00 - OH- 1.229e-08 1.101e-08 -7.910 -7.958 -0.048 -4.03 + H+ 1.008e-06 9.176e-07 -5.996 -6.037 -0.041 0.00 + OH- 1.231e-08 1.103e-08 -7.910 -7.958 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 -C(-4) 8.032e-04 - CH4 8.032e-04 8.052e-04 -3.095 -3.094 0.001 32.22 -C(4) 2.515e-02 - CO2 1.624e-02 1.628e-02 -1.789 -1.788 0.001 30.26 - HCO3- 8.739e-03 7.874e-03 -2.059 -2.104 -0.045 24.70 - CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.73 +C(-4) 8.031e-04 + CH4 8.031e-04 8.052e-04 -3.095 -3.094 0.001 32.22 +C(4) 2.510e-02 + CO2 1.620e-02 1.624e-02 -1.791 -1.789 0.001 29.09 + HCO3- 8.731e-03 7.868e-03 -2.059 -2.104 -0.045 24.81 + CaHCO3+ 1.717e-04 1.550e-04 -3.765 -3.810 -0.044 9.73 CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60 - CO3-2 6.096e-07 4.018e-07 -6.215 -6.396 -0.181 -4.08 -Ca 2.519e-03 - Ca+2 2.346e-03 1.545e-03 -2.630 -2.811 -0.181 -17.91 - CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.73 + CO3-2 6.100e-07 4.022e-07 -6.215 -6.396 -0.181 -5.23 +Ca 2.516e-03 + Ca+2 2.344e-03 1.544e-03 -2.630 -2.811 -0.181 -17.91 + CaHCO3+ 1.717e-04 1.550e-04 -3.765 -3.810 -0.044 9.73 CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60 - CaOH+ 3.106e-10 2.788e-10 -9.508 -9.555 -0.047 (0) -H(0) 5.318e-10 - H2 2.659e-10 2.666e-10 -9.575 -9.574 0.001 28.61 -N(-3) 3.878e-03 - NH4+ 3.876e-03 3.459e-03 -2.412 -2.461 -0.049 (0) - NH3 2.139e-06 2.145e-06 -5.670 -5.669 0.001 (0) + CaOH+ 3.109e-10 2.791e-10 -9.507 -9.554 -0.047 (0) +H(0) 5.322e-10 + H2 2.661e-10 2.668e-10 -9.575 -9.574 0.001 28.61 +N(-3) 3.875e-03 + NH4+ 3.873e-03 3.456e-03 -2.412 -2.461 -0.049 (0) + NH3 2.141e-06 2.147e-06 -5.669 -5.668 0.001 (0) N(0) 4.460e-05 N2 2.230e-05 2.236e-05 -4.652 -4.651 0.001 29.29 N(3) 0.000e+00 @@ -1483,7 +1483,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.720 -83.769 -0.049 29.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.233 -73.232 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.234 -73.233 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1534,68 +1534,68 @@ Total pressure: 1.10 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CH4(g) -0.26 5.527e-01 0.998 0.000e+00 5.240e-01 5.240e-01 -CO2(g) -0.32 4.808e-01 0.994 0.000e+00 4.558e-01 4.558e-01 +CO2(g) -0.32 4.809e-01 0.994 0.000e+00 4.559e-01 4.559e-01 H2O(g) -1.50 3.164e-02 0.993 0.000e+00 2.999e-02 2.999e-02 -N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.300e-02 3.300e-02 +N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.301e-02 3.301e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.629e-02 2.629e-02 - Ca 2.518e-03 2.519e-03 - N 3.991e-03 3.992e-03 + C 2.624e-02 2.624e-02 + Ca 2.516e-03 2.516e-03 + N 3.987e-03 3.988e-03 ----------------------------Description of solution---------------------------- - pH = 6.032 Charge balance - pe = -2.818 Adjusted to redox equilibrium + pH = 6.033 Charge balance + pe = -2.819 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 606 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00519 + Density (g/cm3) = 0.99782 + Volume (L) = 1.00517 Activity of water = 0.999 - Ionic strength = 1.115e-02 + Ionic strength = 1.114e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.981e-03 - Total CO2 (mol/kg) = 2.550e-02 + Total alkalinity (eq/kg) = 8.973e-03 + Total CO2 (mol/kg) = 2.545e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110665e+02 - Total O = 5.557929e+01 + Total O = 5.557919e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.021e-06 9.285e-07 -5.991 -6.032 -0.041 0.00 - OH- 1.217e-08 1.090e-08 -7.915 -7.963 -0.048 -4.03 + H+ 1.019e-06 9.269e-07 -5.992 -6.033 -0.041 0.00 + OH- 1.219e-08 1.092e-08 -7.914 -7.962 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.896e-04 - CH4 7.896e-04 7.916e-04 -3.103 -3.101 0.001 32.22 -C(4) 2.550e-02 - CO2 1.652e-02 1.656e-02 -1.782 -1.781 0.001 30.26 - HCO3- 8.803e-03 7.930e-03 -2.055 -2.101 -0.045 24.70 - CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 - CO3-2 6.083e-07 4.006e-07 -6.216 -6.397 -0.181 -4.08 -Ca 2.518e-03 - Ca+2 2.344e-03 1.543e-03 -2.630 -2.812 -0.182 -17.91 - CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 - CaOH+ 3.071e-10 2.756e-10 -9.513 -9.560 -0.047 (0) -H(0) 5.273e-10 - H2 2.636e-10 2.643e-10 -9.579 -9.578 0.001 28.61 -N(-3) 3.944e-03 - NH4+ 3.942e-03 3.517e-03 -2.404 -2.454 -0.050 (0) - NH3 2.153e-06 2.159e-06 -5.667 -5.666 0.001 (0) +C(-4) 7.895e-04 + CH4 7.895e-04 7.916e-04 -3.103 -3.102 0.001 32.22 +C(4) 2.545e-02 + CO2 1.648e-02 1.652e-02 -1.783 -1.782 0.001 29.09 + HCO3- 8.795e-03 7.923e-03 -2.056 -2.101 -0.045 24.81 + CaHCO3+ 1.727e-04 1.558e-04 -3.763 -3.807 -0.045 9.73 + CaCO3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 + CO3-2 6.088e-07 4.010e-07 -6.216 -6.397 -0.181 -5.22 +Ca 2.516e-03 + Ca+2 2.342e-03 1.541e-03 -2.630 -2.812 -0.182 -17.91 + CaHCO3+ 1.727e-04 1.558e-04 -3.763 -3.807 -0.045 9.73 + CaCO3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 + CaOH+ 3.074e-10 2.759e-10 -9.512 -9.559 -0.047 (0) +H(0) 5.276e-10 + H2 2.638e-10 2.645e-10 -9.579 -9.578 0.001 28.61 +N(-3) 3.941e-03 + NH4+ 3.939e-03 3.514e-03 -2.405 -2.454 -0.050 (0) + NH3 2.155e-06 2.161e-06 -5.667 -5.665 0.001 (0) N(0) 4.636e-05 N2 2.318e-05 2.324e-05 -4.635 -4.634 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.565 -61.613 -0.049 25.04 + NO2- 0.000e+00 0.000e+00 -61.564 -61.613 -0.049 25.04 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.707 -83.756 -0.049 29.60 O(0) 0.000e+00 @@ -1613,7 +1613,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001. NH3(g) -7.44 -5.67 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 + O2(g) -70.33 -73.23 -2.89 O2 ------------------ @@ -1669,7 +1669,7 @@ Total pressure: 0.06 atmospheres ---------------------------------- Component log P P Initial Final Delta -CH4(g) -21.50 3.154e-22 2.990e-22 2.990e-22 0.000e+00 +CH4(g) -21.50 3.123e-22 2.960e-22 2.960e-22 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 @@ -1715,69 +1715,69 @@ Total pressure: 0.06 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -3.26 5.529e-04 1.000 2.990e-22 5.243e-04 5.243e-04 -CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.560e-04 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 +CH4(g) -3.26 5.529e-04 1.000 2.960e-22 5.243e-04 5.243e-04 +CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.561e-04 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05 N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.143e-03 6.143e-03 - Ca 2.519e-03 2.519e-03 - N 3.065e-06 3.065e-06 + C 6.135e-03 6.135e-03 + Ca 2.516e-03 2.516e-03 + N 3.063e-06 3.063e-06 ----------------------------Description of solution---------------------------- - pH = 6.960 Charge balance - pe = -3.518 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 + pH = 6.961 Charge balance + pe = -3.519 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 457 Density (g/cm3) = 0.99734 Volume (L) = 1.00338 Activity of water = 1.000 - Ionic strength = 7.334e-03 + Ionic strength = 7.327e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.041e-03 - Total CO2 (mol/kg) = 6.142e-03 + Total alkalinity (eq/kg) = 5.036e-03 + Total CO2 (mol/kg) = 6.134e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110125e+02 - Total O = 5.552103e+01 + Total O = 5.552101e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.188e-07 1.097e-07 -6.925 -6.960 -0.035 0.00 - OH- 1.011e-07 9.227e-08 -6.995 -7.035 -0.040 -4.05 + H+ 1.186e-07 1.095e-07 -6.926 -6.961 -0.035 0.00 + OH- 1.013e-07 9.244e-08 -6.994 -7.034 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 7.925e-07 CH4 7.925e-07 7.939e-07 -6.101 -6.100 0.001 32.22 -C(4) 6.142e-03 - HCO3- 4.918e-03 4.507e-03 -2.308 -2.346 -0.038 24.66 - CO2 1.110e-03 1.112e-03 -2.955 -2.954 0.001 30.25 - CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.71 +C(4) 6.134e-03 + HCO3- 4.913e-03 4.503e-03 -2.309 -2.347 -0.038 24.78 + CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 29.09 + CaHCO3+ 1.061e-04 9.738e-05 -3.974 -4.012 -0.037 9.71 CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61 - CO3-2 2.733e-06 1.927e-06 -5.563 -5.715 -0.152 -4.17 -Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.71 + CO3-2 2.735e-06 1.929e-06 -5.563 -5.715 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.061e-04 9.738e-05 -3.974 -4.012 -0.037 9.71 CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.809e-09 2.567e-09 -8.552 -8.591 -0.039 (0) -H(0) 1.846e-10 - H2 9.228e-11 9.244e-11 -10.035 -10.034 0.001 28.61 -N(-3) 3.018e-06 - NH4+ 3.004e-06 2.735e-06 -5.522 -5.563 -0.041 (0) - NH3 1.419e-08 1.421e-08 -7.848 -7.847 0.001 (0) + CaOH+ 2.811e-09 2.569e-09 -8.551 -8.590 -0.039 (0) +H(0) 1.847e-10 + H2 9.235e-11 9.250e-11 -10.035 -10.034 0.001 28.61 +N(-3) 3.016e-06 + NH4+ 3.002e-06 2.733e-06 -5.523 -5.563 -0.041 (0) + NH3 1.420e-08 1.422e-08 -7.848 -7.847 0.001 (0) N(0) 4.703e-08 - N2 2.351e-08 2.355e-08 -7.629 -7.628 0.001 29.29 + N2 2.352e-08 2.355e-08 -7.629 -7.628 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.458 -61.498 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.457 -61.498 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.144 -83.184 -0.040 29.58 O(0) 0.000e+00 @@ -1790,7 +1790,7 @@ O(0) 0.000e+00 Aragonite -0.15 -8.49 -8.34 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -3.26 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.49 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. H2(g) -6.93 -10.03 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000. @@ -1831,73 +1831,73 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.96 1.106e-03 1.000 2.990e-22 1.049e-03 1.049e-03 -CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.115e-04 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.367e-05 +CH4(g) -2.96 1.106e-03 1.000 2.960e-22 1.049e-03 1.049e-03 +CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.116e-04 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05 N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.163e-03 6.163e-03 - Ca 2.519e-03 2.519e-03 - N 5.688e-06 5.688e-06 + C 6.155e-03 6.155e-03 + Ca 2.516e-03 2.516e-03 + N 5.684e-06 5.683e-06 ----------------------------Description of solution---------------------------- pH = 6.954 Charge balance - pe = -3.548 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 + pe = -3.549 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 457 + Density (g/cm3) = 0.99735 Volume (L) = 1.00338 Activity of water = 1.000 - Ionic strength = 7.336e-03 + Ionic strength = 7.329e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.044e-03 - Total CO2 (mol/kg) = 6.162e-03 + Total alkalinity (eq/kg) = 5.039e-03 + Total CO2 (mol/kg) = 6.154e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110126e+02 - Total O = 5.552112e+01 + Total O = 5.552110e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.206e-07 1.113e-07 -6.919 -6.954 -0.035 0.00 - OH- 9.969e-08 9.096e-08 -7.001 -7.041 -0.040 -4.05 + H+ 1.203e-07 1.111e-07 -6.920 -6.954 -0.035 0.00 + OH- 9.986e-08 9.112e-08 -7.001 -7.040 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.585e-06 CH4 1.585e-06 1.588e-06 -5.800 -5.799 0.001 32.22 -C(4) 6.162e-03 - HCO3- 4.921e-03 4.509e-03 -2.308 -2.346 -0.038 24.66 - CO2 1.126e-03 1.128e-03 -2.948 -2.948 0.001 30.25 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 +C(4) 6.154e-03 + HCO3- 4.916e-03 4.505e-03 -2.308 -2.346 -0.038 24.78 + CO2 1.123e-03 1.125e-03 -2.950 -2.949 0.001 29.09 + CaHCO3+ 1.062e-04 9.743e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CO3-2 2.696e-06 1.901e-06 -5.569 -5.721 -0.152 -4.17 -Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 + CO3-2 2.697e-06 1.902e-06 -5.569 -5.721 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.062e-04 9.743e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.769e-09 2.530e-09 -8.558 -8.597 -0.039 (0) -H(0) 2.187e-10 - H2 1.093e-10 1.095e-10 -9.961 -9.960 0.001 28.61 -N(-3) 5.594e-06 - NH4+ 5.568e-06 5.068e-06 -5.254 -5.295 -0.041 (0) - NH3 2.592e-08 2.596e-08 -7.586 -7.586 0.001 (0) + CaOH+ 2.771e-09 2.533e-09 -8.557 -8.596 -0.039 (0) +H(0) 2.188e-10 + H2 1.094e-10 1.096e-10 -9.961 -9.960 0.001 28.61 +N(-3) 5.589e-06 + NH4+ 5.563e-06 5.064e-06 -5.255 -5.295 -0.041 (0) + NH3 2.594e-08 2.599e-08 -7.586 -7.585 0.001 (0) N(0) 9.437e-08 - N2 4.718e-08 4.726e-08 -7.326 -7.325 0.001 29.29 + N2 4.719e-08 4.727e-08 -7.326 -7.325 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.423 -61.463 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.183 -83.223 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.460 -72.459 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.460 -72.460 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1947,18 +1947,18 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.78 1.659e-03 1.000 2.990e-22 1.573e-03 1.573e-03 +CH4(g) -2.78 1.659e-03 1.000 2.960e-22 1.573e-03 1.573e-03 CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.367e-03 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.397e-05 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05 N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.183e-03 6.183e-03 - Ca 2.519e-03 2.519e-03 - N 8.193e-06 8.193e-06 + C 6.175e-03 6.175e-03 + Ca 2.516e-03 2.516e-03 + N 8.187e-06 8.187e-06 ----------------------------Description of solution---------------------------- @@ -1968,52 +1968,52 @@ N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 Density (g/cm3) = 0.99735 Volume (L) = 1.00338 Activity of water = 1.000 - Ionic strength = 7.339e-03 + Ionic strength = 7.332e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.046e-03 - Total CO2 (mol/kg) = 6.181e-03 + Total alkalinity (eq/kg) = 5.041e-03 + Total CO2 (mol/kg) = 6.173e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110127e+02 - Total O = 5.552120e+01 + Total O = 5.552119e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.223e-07 1.128e-07 -6.913 -6.948 -0.035 0.00 - OH- 9.829e-08 8.969e-08 -7.007 -7.047 -0.040 -4.05 + H+ 1.220e-07 1.126e-07 -6.913 -6.948 -0.035 0.00 + OH- 9.846e-08 8.985e-08 -7.007 -7.046 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 2.378e-06 CH4 2.378e-06 2.382e-06 -5.624 -5.623 0.001 32.22 -C(4) 6.181e-03 - HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.66 - CO2 1.143e-03 1.145e-03 -2.942 -2.941 0.001 30.25 - CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.71 +C(4) 6.173e-03 + HCO3- 4.919e-03 4.508e-03 -2.308 -2.346 -0.038 24.78 + CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 29.09 + CaHCO3+ 1.062e-04 9.747e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CO3-2 2.659e-06 1.875e-06 -5.575 -5.727 -0.152 -4.17 -Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.71 + CO3-2 2.661e-06 1.877e-06 -5.575 -5.727 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.062e-04 9.747e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.730e-09 2.495e-09 -8.564 -8.603 -0.039 (0) -H(0) 2.411e-10 - H2 1.206e-10 1.208e-10 -9.919 -9.918 0.001 28.61 -N(-3) 8.051e-06 - NH4+ 8.015e-06 7.296e-06 -5.096 -5.137 -0.041 (0) - NH3 3.678e-08 3.685e-08 -7.434 -7.434 0.001 (0) + CaOH+ 2.732e-09 2.497e-09 -8.563 -8.603 -0.039 (0) +H(0) 2.413e-10 + H2 1.206e-10 1.209e-10 -9.918 -9.918 0.001 28.61 +N(-3) 8.045e-06 + NH4+ 8.008e-06 7.290e-06 -5.096 -5.137 -0.041 (0) + NH3 3.682e-08 3.688e-08 -7.434 -7.433 0.001 (0) N(0) 1.418e-07 - N2 7.089e-08 7.101e-08 -7.149 -7.149 0.001 29.29 + N2 7.090e-08 7.102e-08 -7.149 -7.149 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.405 -61.445 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.404 -61.445 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.207 -83.247 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.545 -72.544 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.545 -72.545 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2063,73 +2063,73 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.66 2.212e-03 1.000 2.990e-22 2.098e-03 2.098e-03 +CH4(g) -2.66 2.212e-03 1.000 2.960e-22 2.098e-03 2.098e-03 CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.427e-05 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.426e-05 N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.203e-03 6.203e-03 - Ca 2.519e-03 2.519e-03 - N 1.064e-05 1.064e-05 + C 6.195e-03 6.195e-03 + Ca 2.516e-03 2.516e-03 + N 1.063e-05 1.063e-05 ----------------------------Description of solution---------------------------- pH = 6.942 Charge balance - pe = -3.572 Adjusted to redox equilibrium + pe = -3.573 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 Density (g/cm3) = 0.99735 Volume (L) = 1.00338 Activity of water = 1.000 - Ionic strength = 7.341e-03 + Ionic strength = 7.334e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.048e-03 - Total CO2 (mol/kg) = 6.200e-03 + Total alkalinity (eq/kg) = 5.043e-03 + Total CO2 (mol/kg) = 6.192e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110128e+02 - Total O = 5.552129e+01 + Total O = 5.552127e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.240e-07 1.144e-07 -6.907 -6.942 -0.035 0.00 - OH- 9.693e-08 8.845e-08 -7.014 -7.053 -0.040 -4.05 + H+ 1.238e-07 1.142e-07 -6.907 -6.942 -0.035 0.00 + OH- 9.710e-08 8.860e-08 -7.013 -7.053 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 3.171e-06 CH4 3.171e-06 3.176e-06 -5.499 -5.498 0.001 32.22 -C(4) 6.200e-03 - HCO3- 4.926e-03 4.514e-03 -2.307 -2.345 -0.038 24.66 - CO2 1.159e-03 1.161e-03 -2.936 -2.935 0.001 30.25 - CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 +C(4) 6.192e-03 + HCO3- 4.921e-03 4.510e-03 -2.308 -2.346 -0.038 24.78 + CO2 1.156e-03 1.158e-03 -2.937 -2.936 0.001 29.09 + CaHCO3+ 1.063e-04 9.752e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 - CO3-2 2.624e-06 1.850e-06 -5.581 -5.733 -0.152 -4.17 -Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 + CO3-2 2.626e-06 1.852e-06 -5.581 -5.732 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.063e-04 9.752e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.692e-09 2.460e-09 -8.570 -8.609 -0.039 (0) -H(0) 2.582e-10 - H2 1.291e-10 1.293e-10 -9.889 -9.888 0.001 28.61 -N(-3) 1.045e-05 - NH4+ 1.040e-05 9.469e-06 -4.983 -5.024 -0.041 (0) - NH3 4.708e-08 4.716e-08 -7.327 -7.326 0.001 (0) + CaOH+ 2.694e-09 2.462e-09 -8.570 -8.609 -0.039 (0) +H(0) 2.584e-10 + H2 1.292e-10 1.294e-10 -9.889 -9.888 0.001 28.61 +N(-3) 1.044e-05 + NH4+ 1.039e-05 9.462e-06 -4.983 -5.024 -0.041 (0) + NH3 4.713e-08 4.721e-08 -7.327 -7.326 0.001 (0) N(0) 1.893e-07 N2 9.463e-08 9.479e-08 -7.024 -7.023 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.392 -61.433 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.392 -61.432 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.224 -83.264 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.604 -72.603 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.605 -72.604 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2179,71 +2179,71 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.35 4.425e-03 1.000 2.990e-22 4.196e-03 4.196e-03 +CH4(g) -2.35 4.425e-03 1.000 2.960e-22 4.196e-03 4.196e-03 CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.645e-03 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.547e-05 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05 N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.282e-03 6.282e-03 - Ca 2.519e-03 2.519e-03 - N 2.020e-05 2.020e-05 + C 6.274e-03 6.274e-03 + Ca 2.516e-03 2.516e-03 + N 2.019e-05 2.018e-05 ----------------------------Description of solution---------------------------- - pH = 6.918 Charge balance - pe = -3.584 Adjusted to redox equilibrium + pH = 6.919 Charge balance + pe = -3.585 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 Density (g/cm3) = 0.99735 Volume (L) = 1.00339 Activity of water = 1.000 - Ionic strength = 7.351e-03 + Ionic strength = 7.344e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.058e-03 - Total CO2 (mol/kg) = 6.276e-03 + Total alkalinity (eq/kg) = 5.053e-03 + Total CO2 (mol/kg) = 6.268e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.110132e+02 - Total O = 5.552165e+01 + Total O = 5.552163e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.308e-07 1.207e-07 -6.883 -6.918 -0.035 0.00 - OH- 9.187e-08 8.382e-08 -7.037 -7.077 -0.040 -4.05 + H+ 1.306e-07 1.205e-07 -6.884 -6.919 -0.035 0.00 + OH- 9.202e-08 8.397e-08 -7.036 -7.076 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 6.342e-06 CH4 6.342e-06 6.353e-06 -5.198 -5.197 0.001 32.22 -C(4) 6.276e-03 - HCO3- 4.936e-03 4.523e-03 -2.307 -2.345 -0.038 24.66 - CO2 1.226e-03 1.228e-03 -2.912 -2.911 0.001 30.25 - CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.71 +C(4) 6.268e-03 + HCO3- 4.931e-03 4.519e-03 -2.307 -2.345 -0.038 24.78 + CO2 1.223e-03 1.225e-03 -2.913 -2.912 0.001 29.09 + CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CO3-2 2.492e-06 1.757e-06 -5.603 -5.755 -0.152 -4.16 -Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.71 + CO3-2 2.494e-06 1.758e-06 -5.603 -5.755 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.695e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CaOH+ 2.551e-09 2.331e-09 -8.593 -8.632 -0.039 (0) -H(0) 3.028e-10 - H2 1.514e-10 1.517e-10 -9.820 -9.819 0.001 28.61 -N(-3) 1.982e-05 - NH4+ 1.974e-05 1.796e-05 -4.705 -4.746 -0.041 (0) - NH3 8.465e-08 8.479e-08 -7.072 -7.072 0.001 (0) + CaOH+ 2.553e-09 2.333e-09 -8.593 -8.632 -0.039 (0) +H(0) 3.030e-10 + H2 1.515e-10 1.518e-10 -9.820 -9.819 0.001 28.61 +N(-3) 1.981e-05 + NH4+ 1.972e-05 1.795e-05 -4.705 -4.746 -0.041 (0) + NH3 8.474e-08 8.488e-08 -7.072 -7.071 0.001 (0) N(0) 3.793e-07 - N2 1.896e-07 1.899e-07 -6.722 -6.721 0.001 29.29 + N2 1.896e-07 1.900e-07 -6.722 -6.721 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.369 -61.409 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.368 -61.409 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.270 -83.310 -0.040 29.58 + NO3- 0.000e+00 0.000e+00 -83.269 -83.310 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.743 -72.742 0.001 30.40 @@ -2295,73 +2295,73 @@ Total pressure: 0.08 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.05 8.850e-03 1.000 2.990e-22 8.393e-03 8.393e-03 +CH4(g) -2.05 8.850e-03 1.000 2.960e-22 8.393e-03 8.393e-03 CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.290e-03 -H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.787e-05 +H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05 N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.441e-03 6.441e-03 - Ca 2.519e-03 2.519e-03 - N 3.938e-05 3.938e-05 + C 6.432e-03 6.432e-03 + Ca 2.516e-03 2.516e-03 + N 3.935e-05 3.935e-05 ----------------------------Description of solution---------------------------- - pH = 6.875 Charge balance - pe = -3.573 Adjusted to redox equilibrium + pH = 6.876 Charge balance + pe = -3.574 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 459 Density (g/cm3) = 0.99735 Volume (L) = 1.00341 Activity of water = 1.000 - Ionic strength = 7.370e-03 + Ionic strength = 7.363e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.077e-03 - Total CO2 (mol/kg) = 6.428e-03 + Total alkalinity (eq/kg) = 5.071e-03 + Total CO2 (mol/kg) = 6.420e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.08 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110141e+02 - Total O = 5.552236e+01 + Total O = 5.552234e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.445e-07 1.333e-07 -6.840 -6.875 -0.035 0.00 - OH- 8.322e-08 7.592e-08 -7.080 -7.120 -0.040 -4.05 + H+ 1.442e-07 1.331e-07 -6.841 -6.876 -0.035 0.00 + OH- 8.336e-08 7.605e-08 -7.079 -7.119 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.268e-05 CH4 1.268e-05 1.271e-05 -4.897 -4.896 0.001 32.22 -C(4) 6.428e-03 - HCO3- 4.956e-03 4.541e-03 -2.305 -2.343 -0.038 24.66 - CO2 1.359e-03 1.361e-03 -2.867 -2.866 0.001 30.25 - CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.71 +C(4) 6.420e-03 + HCO3- 4.951e-03 4.536e-03 -2.305 -2.343 -0.038 24.78 + CO2 1.355e-03 1.357e-03 -2.868 -2.867 0.001 29.09 + CaHCO3+ 1.069e-04 9.804e-05 -3.971 -4.009 -0.037 9.71 CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CO3-2 2.267e-06 1.597e-06 -5.645 -5.797 -0.152 -4.16 -Ca 2.519e-03 - Ca+2 2.407e-03 1.695e-03 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.71 + CO3-2 2.268e-06 1.599e-06 -5.644 -5.796 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.694e-03 -2.619 -2.771 -0.152 -17.98 + CaHCO3+ 1.069e-04 9.804e-05 -3.971 -4.009 -0.037 9.71 CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CaOH+ 2.310e-09 2.110e-09 -8.636 -8.676 -0.039 (0) -H(0) 3.509e-10 - H2 1.755e-10 1.758e-10 -9.756 -9.755 0.001 28.61 -N(-3) 3.862e-05 - NH4+ 3.847e-05 3.501e-05 -4.415 -4.456 -0.041 (0) - NH3 1.494e-07 1.497e-07 -6.826 -6.825 0.001 (0) + CaOH+ 2.312e-09 2.112e-09 -8.636 -8.675 -0.039 (0) +H(0) 3.512e-10 + H2 1.756e-10 1.759e-10 -9.756 -9.755 0.001 28.61 +N(-3) 3.859e-05 + NH4+ 3.844e-05 3.499e-05 -4.415 -4.456 -0.041 (0) + NH3 1.496e-07 1.499e-07 -6.825 -6.824 0.001 (0) N(0) 7.592e-07 - N2 3.796e-07 3.802e-07 -6.421 -6.420 0.001 29.29 + N2 3.796e-07 3.803e-07 -6.421 -6.420 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.357 -61.397 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.322 -83.362 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.871 -72.870 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.871 -72.871 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2371,7 +2371,7 @@ O(0) 0.000e+00 Calcite -0.09 -8.57 -8.48 CaCO3 CH4(g) -2.05 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000. CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.65 -9.76 -3.10 H2 + H2(g) -6.65 -9.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000. NH3(g) -8.59 -6.82 1.77 NH3 @@ -2411,73 +2411,73 @@ Total pressure: 0.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.75 1.770e-02 1.000 2.990e-22 1.679e-02 1.679e-02 +CH4(g) -1.75 1.770e-02 1.000 2.960e-22 1.679e-02 1.679e-02 CO2(g) -1.33 4.697e-02 0.999 2.997e-02 4.455e-02 1.458e-02 -H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.267e-05 +H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05 N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 6.760e-03 6.760e-03 - Ca 2.519e-03 2.519e-03 - N 8.002e-05 8.002e-05 + C 6.751e-03 6.750e-03 + Ca 2.516e-03 2.516e-03 + N 7.996e-05 7.996e-05 ----------------------------Description of solution---------------------------- - pH = 6.801 Charge balance + pH = 6.802 Charge balance pe = -3.527 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 + Specific Conductance (uS/cm, 25 oC) = 460 Density (g/cm3) = 0.99736 Volume (L) = 1.00345 Activity of water = 1.000 - Ionic strength = 7.410e-03 + Ionic strength = 7.403e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.116e-03 - Total CO2 (mol/kg) = 6.735e-03 + Total alkalinity (eq/kg) = 5.111e-03 + Total CO2 (mol/kg) = 6.725e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.110159e+02 - Total O = 5.552377e+01 + Total O = 5.552375e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.713e-07 1.581e-07 -6.766 -6.801 -0.035 0.00 - OH- 7.019e-08 6.402e-08 -7.154 -7.194 -0.040 -4.05 + H+ 1.710e-07 1.578e-07 -6.767 -6.802 -0.035 0.00 + OH- 7.031e-08 6.413e-08 -7.153 -7.193 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.537e-05 CH4 2.537e-05 2.541e-05 -4.596 -4.595 0.001 32.22 -C(4) 6.735e-03 - HCO3- 4.997e-03 4.577e-03 -2.301 -2.339 -0.038 24.66 - CO2 1.624e-03 1.627e-03 -2.789 -2.789 0.001 30.25 - CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.71 +C(4) 6.725e-03 + HCO3- 4.992e-03 4.573e-03 -2.302 -2.340 -0.038 24.78 + CO2 1.620e-03 1.623e-03 -2.791 -2.790 0.001 29.09 + CaHCO3+ 1.077e-04 9.874e-05 -3.968 -4.005 -0.038 9.71 CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61 - CO3-2 1.929e-06 1.358e-06 -5.715 -5.867 -0.152 -4.16 -Ca 2.519e-03 - Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.71 + CO3-2 1.930e-06 1.359e-06 -5.714 -5.867 -0.152 -5.31 +Ca 2.516e-03 + Ca+2 2.405e-03 1.692e-03 -2.619 -2.771 -0.153 -17.97 + CaHCO3+ 1.077e-04 9.874e-05 -3.968 -4.005 -0.038 9.71 CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61 - CaOH+ 1.946e-09 1.778e-09 -8.711 -8.750 -0.039 (0) -H(0) 3.991e-10 - H2 1.996e-10 1.999e-10 -9.700 -9.699 0.001 28.61 -N(-3) 7.850e-05 - NH4+ 7.825e-05 7.120e-05 -4.107 -4.148 -0.041 (0) - NH3 2.562e-07 2.567e-07 -6.591 -6.591 0.001 (0) + CaOH+ 1.948e-09 1.780e-09 -8.710 -8.750 -0.039 (0) +H(0) 3.994e-10 + H2 1.997e-10 2.000e-10 -9.700 -9.699 0.001 28.61 +N(-3) 7.844e-05 + NH4+ 7.819e-05 7.115e-05 -4.107 -4.148 -0.041 (0) + NH3 2.565e-07 2.569e-07 -6.591 -6.590 0.001 (0) N(0) 1.517e-06 N2 7.587e-07 7.600e-07 -6.120 -6.119 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.364 -61.405 -0.040 25.02 + NO2- 0.000e+00 0.000e+00 -61.364 -61.404 -0.040 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.385 -83.426 -0.040 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.982 -72.982 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.983 -72.982 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2527,65 +2527,65 @@ Total pressure: 0.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.45 3.539e-02 1.000 2.990e-22 3.357e-02 3.357e-02 +CH4(g) -1.45 3.539e-02 1.000 2.960e-22 3.357e-02 3.357e-02 CO2(g) -1.21 6.233e-02 0.999 2.997e-02 5.912e-02 2.915e-02 -H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.225e-05 +H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05 N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.407e-03 7.407e-03 - Ca 2.519e-03 2.519e-03 - N 1.715e-04 1.715e-04 + C 7.396e-03 7.396e-03 + Ca 2.516e-03 2.516e-03 + N 1.714e-04 1.714e-04 ----------------------------Description of solution---------------------------- - pH = 6.686 Charge balance - pe = -3.434 Adjusted to redox equilibrium + pH = 6.687 Charge balance + pe = -3.435 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 464 Density (g/cm3) = 0.99737 Volume (L) = 1.00353 Activity of water = 1.000 - Ionic strength = 7.498e-03 + Ionic strength = 7.491e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.206e-03 - Total CO2 (mol/kg) = 7.356e-03 + Total alkalinity (eq/kg) = 5.201e-03 + Total CO2 (mol/kg) = 7.345e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.13 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110195e+02 - Total O = 5.552662e+01 + Total O = 5.552660e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.235e-07 2.061e-07 -6.651 -6.686 -0.035 0.00 - OH- 5.387e-08 4.911e-08 -7.269 -7.309 -0.040 -4.05 + H+ 2.231e-07 2.057e-07 -6.652 -6.687 -0.035 0.00 + OH- 5.396e-08 4.919e-08 -7.268 -7.308 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.071e-05 CH4 5.071e-05 5.080e-05 -4.295 -4.294 0.001 32.22 -C(4) 7.356e-03 - HCO3- 5.087e-03 4.658e-03 -2.294 -2.332 -0.038 24.67 - CO2 2.155e-03 2.159e-03 -2.667 -2.666 0.001 30.25 - CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.71 +C(4) 7.345e-03 + HCO3- 5.082e-03 4.654e-03 -2.294 -2.332 -0.038 24.78 + CO2 2.149e-03 2.153e-03 -2.668 -2.667 0.001 29.09 + CaHCO3+ 1.094e-04 1.003e-04 -3.961 -3.999 -0.038 9.71 CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61 - CO3-2 1.508e-06 1.060e-06 -5.822 -5.975 -0.153 -4.16 -Ca 2.519e-03 - Ca+2 2.406e-03 1.690e-03 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.71 + CO3-2 1.509e-06 1.061e-06 -5.821 -5.974 -0.153 -5.31 +Ca 2.516e-03 + Ca+2 2.404e-03 1.689e-03 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.094e-04 1.003e-04 -3.961 -3.999 -0.038 9.71 CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61 - CaOH+ 1.490e-09 1.361e-09 -8.827 -8.866 -0.039 (0) -H(0) 4.422e-10 - H2 2.211e-10 2.215e-10 -9.655 -9.655 0.001 28.61 -N(-3) 1.685e-04 - NH4+ 1.681e-04 1.529e-04 -3.774 -3.816 -0.041 (0) - NH3 4.220e-07 4.227e-07 -6.375 -6.374 0.001 (0) + CaOH+ 1.492e-09 1.362e-09 -8.826 -8.866 -0.039 (0) +H(0) 4.425e-10 + H2 2.212e-10 2.216e-10 -9.655 -9.654 0.001 28.61 +N(-3) 1.684e-04 + NH4+ 1.680e-04 1.528e-04 -3.775 -3.816 -0.041 (0) + NH3 4.224e-07 4.232e-07 -6.374 -6.373 0.001 (0) N(0) 3.026e-06 N2 1.513e-06 1.516e-06 -5.820 -5.819 0.001 29.29 N(3) 0.000e+00 @@ -2643,73 +2643,73 @@ Total pressure: 0.20 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.16 6.909e-02 1.000 2.990e-22 6.554e-02 6.554e-02 -CO2(g) -1.04 9.158e-02 0.999 2.997e-02 8.688e-02 5.691e-02 -H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.048e-05 +CH4(g) -1.16 6.909e-02 1.000 2.960e-22 6.554e-02 6.554e-02 +CO2(g) -1.04 9.158e-02 0.999 2.997e-02 8.689e-02 5.692e-02 +H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05 N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 8.667e-03 8.668e-03 - Ca 2.519e-03 2.519e-03 - N 3.757e-04 3.758e-04 + C 8.654e-03 8.654e-03 + Ca 2.516e-03 2.516e-03 + N 3.755e-04 3.755e-04 ----------------------------Description of solution---------------------------- - pH = 6.535 Charge balance - pe = -3.298 Adjusted to redox equilibrium + pH = 6.536 Charge balance + pe = -3.299 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 472 Density (g/cm3) = 0.99740 - Volume (L) = 1.00368 + Volume (L) = 1.00367 Activity of water = 1.000 - Ionic strength = 7.694e-03 + Ionic strength = 7.686e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.407e-03 - Total CO2 (mol/kg) = 8.568e-03 + Total alkalinity (eq/kg) = 5.402e-03 + Total CO2 (mol/kg) = 8.555e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.20 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110263e+02 - Total O = 5.553208e+01 + Total O = 5.553205e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 3.164e-07 2.915e-07 -6.500 -6.535 -0.036 0.00 - OH- 3.812e-08 3.471e-08 -7.419 -7.460 -0.041 -4.05 + H+ 3.158e-07 2.910e-07 -6.501 -6.536 -0.036 0.00 + OH- 3.818e-08 3.477e-08 -7.418 -7.459 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 9.899e-05 CH4 9.899e-05 9.916e-05 -4.004 -4.004 0.001 32.22 -C(4) 8.568e-03 - HCO3- 5.287e-03 4.836e-03 -2.277 -2.315 -0.039 24.67 - CO2 3.165e-03 3.170e-03 -2.500 -2.499 0.001 30.25 - CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.71 +C(4) 8.555e-03 + HCO3- 5.282e-03 4.832e-03 -2.277 -2.316 -0.039 24.78 + CO2 3.156e-03 3.162e-03 -2.501 -2.500 0.001 29.09 + CaHCO3+ 1.131e-04 1.036e-04 -3.947 -3.985 -0.038 9.71 CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60 - CO3-2 1.111e-06 7.780e-07 -5.954 -6.109 -0.155 -4.16 -Ca 2.519e-03 - Ca+2 2.403e-03 1.681e-03 -2.619 -2.774 -0.155 -17.97 - CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.71 + CO3-2 1.112e-06 7.786e-07 -5.954 -6.109 -0.155 -5.30 +Ca 2.516e-03 + Ca+2 2.401e-03 1.680e-03 -2.620 -2.775 -0.155 -17.97 + CaHCO3+ 1.131e-04 1.036e-04 -3.947 -3.985 -0.038 9.71 CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60 - CaOH+ 1.049e-09 9.570e-10 -8.979 -9.019 -0.040 (0) -H(0) 4.747e-10 - H2 2.374e-10 2.378e-10 -9.625 -9.624 0.001 28.61 -N(-3) 3.699e-04 - NH4+ 3.692e-04 3.354e-04 -3.433 -3.474 -0.042 (0) - NH3 6.545e-07 6.556e-07 -6.184 -6.183 0.001 (0) + CaOH+ 1.050e-09 9.579e-10 -8.979 -9.019 -0.040 (0) +H(0) 4.751e-10 + H2 2.375e-10 2.379e-10 -9.624 -9.624 0.001 28.61 +N(-3) 3.696e-04 + NH4+ 3.689e-04 3.352e-04 -3.433 -3.475 -0.042 (0) + NH3 6.551e-07 6.563e-07 -6.184 -6.183 0.001 (0) N(0) 5.881e-06 - N2 2.940e-06 2.946e-06 -5.532 -5.531 0.001 29.29 + N2 2.941e-06 2.946e-06 -5.532 -5.531 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.448 -61.490 -0.041 25.02 + NO2- 0.000e+00 0.000e+00 -61.448 -61.489 -0.041 25.02 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.545 -83.586 -0.041 29.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.133 -73.133 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.134 -73.133 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2759,67 +2759,67 @@ Total pressure: 0.33 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.86 1.381e-01 0.999 2.990e-22 1.310e-01 1.310e-01 +CH4(g) -0.86 1.381e-01 0.999 2.960e-22 1.310e-01 1.310e-01 CO2(g) -0.82 1.514e-01 0.998 2.997e-02 1.437e-01 1.138e-01 -H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04 +H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.177e-04 N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 1.131e-02 1.131e-02 - Ca 2.518e-03 2.519e-03 - N 8.639e-04 8.640e-04 + C 1.129e-02 1.130e-02 + Ca 2.516e-03 2.516e-03 + N 8.632e-04 8.634e-04 ----------------------------Description of solution---------------------------- pH = 6.354 Charge balance - pe = -3.127 Adjusted to redox equilibrium + pe = -3.128 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 490 Density (g/cm3) = 0.99746 - Volume (L) = 1.00398 + Volume (L) = 1.00397 Activity of water = 1.000 - Ionic strength = 8.159e-03 + Ionic strength = 8.152e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.889e-03 - Total CO2 (mol/kg) = 1.112e-02 + Total alkalinity (eq/kg) = 5.883e-03 + Total CO2 (mol/kg) = 1.110e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.33 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.110405e+02 - Total O = 5.554334e+01 + Total O = 5.554330e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.817e-07 4.430e-07 -6.317 -6.354 -0.036 0.00 - OH- 2.515e-08 2.284e-08 -7.600 -7.641 -0.042 -4.05 + H+ 4.808e-07 4.422e-07 -6.318 -6.354 -0.036 0.00 + OH- 2.519e-08 2.288e-08 -7.599 -7.641 -0.042 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.977e-04 CH4 1.977e-04 1.981e-04 -3.704 -3.703 0.001 32.22 -C(4) 1.112e-02 - HCO3- 5.762e-03 5.259e-03 -2.239 -2.279 -0.040 24.67 - CO2 5.229e-03 5.239e-03 -2.282 -2.281 0.001 30.25 - CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.72 +C(4) 1.110e-02 + HCO3- 5.757e-03 5.254e-03 -2.240 -2.280 -0.040 24.78 + CO2 5.215e-03 5.225e-03 -2.283 -2.282 0.001 29.09 + CaHCO3+ 1.217e-04 1.112e-04 -3.915 -3.954 -0.039 9.72 CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60 - CO3-2 8.025e-07 5.567e-07 -6.096 -6.254 -0.159 -4.14 -Ca 2.518e-03 - Ca+2 2.395e-03 1.660e-03 -2.621 -2.780 -0.159 -17.96 - CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.72 + CO3-2 8.030e-07 5.571e-07 -6.095 -6.254 -0.159 -5.29 +Ca 2.516e-03 + Ca+2 2.393e-03 1.659e-03 -2.621 -2.780 -0.159 -17.96 + CaHCO3+ 1.217e-04 1.112e-04 -3.915 -3.954 -0.039 9.72 CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60 - CaOH+ 6.834e-10 6.218e-10 -9.165 -9.206 -0.041 (0) -H(0) 4.977e-10 - H2 2.489e-10 2.493e-10 -9.604 -9.603 0.001 28.61 -N(-3) 8.522e-04 - NH4+ 8.512e-04 7.712e-04 -3.070 -3.113 -0.043 (0) - NH3 9.902e-07 9.920e-07 -6.004 -6.003 0.001 (0) + CaOH+ 6.840e-10 6.224e-10 -9.165 -9.206 -0.041 (0) +H(0) 4.981e-10 + H2 2.490e-10 2.495e-10 -9.604 -9.603 0.001 28.61 +N(-3) 8.515e-04 + NH4+ 8.506e-04 7.706e-04 -3.070 -3.113 -0.043 (0) + NH3 9.912e-07 9.930e-07 -6.004 -6.003 0.001 (0) N(0) 1.168e-05 - N2 5.838e-06 5.849e-06 -5.234 -5.233 0.001 29.29 + N2 5.839e-06 5.850e-06 -5.234 -5.233 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.511 -61.553 -0.042 25.02 N(5) 0.000e+00 @@ -2875,8 +2875,8 @@ Total pressure: 0.60 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.56 2.758e-01 0.999 2.990e-22 2.620e-01 2.620e-01 -CO2(g) -0.57 2.709e-01 0.997 2.997e-02 2.574e-01 2.274e-01 +CH4(g) -0.56 2.758e-01 0.999 2.960e-22 2.620e-01 2.620e-01 +CO2(g) -0.57 2.710e-01 0.997 2.997e-02 2.574e-01 2.274e-01 H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04 N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02 @@ -2884,64 +2884,64 @@ N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02 Elements Molality Moles - C 1.668e-02 1.669e-02 - Ca 2.518e-03 2.519e-03 - N 1.936e-03 1.937e-03 + C 1.665e-02 1.666e-02 + Ca 2.515e-03 2.516e-03 + N 1.934e-03 1.935e-03 ----------------------------Description of solution---------------------------- - pH = 6.172 Charge balance - pe = -2.951 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 530 - Density (g/cm3) = 0.99758 - Volume (L) = 1.00459 + pH = 6.173 Charge balance + pe = -2.952 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 529 + Density (g/cm3) = 0.99759 + Volume (L) = 1.00458 Activity of water = 1.000 - Ionic strength = 9.183e-03 + Ionic strength = 9.174e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.949e-03 - Total CO2 (mol/kg) = 1.629e-02 + Total alkalinity (eq/kg) = 6.942e-03 + Total CO2 (mol/kg) = 1.625e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.60 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110690e+02 - Total O = 5.556594e+01 + Total O = 5.556588e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.350e-07 6.733e-07 -6.134 -6.172 -0.038 0.00 - OH- 1.663e-08 1.503e-08 -7.779 -7.823 -0.044 -4.04 + H+ 7.338e-07 6.722e-07 -6.134 -6.173 -0.038 0.00 + OH- 1.666e-08 1.505e-08 -7.778 -7.822 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 3.947e-04 CH4 3.947e-04 3.955e-04 -3.404 -3.403 0.001 32.22 -C(4) 1.629e-02 - CO2 9.340e-03 9.359e-03 -2.030 -2.029 0.001 30.26 - HCO3- 6.804e-03 6.180e-03 -2.167 -2.209 -0.042 24.68 - CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.72 +C(4) 1.625e-02 + CO2 9.315e-03 9.335e-03 -2.031 -2.030 0.001 29.09 + HCO3- 6.798e-03 6.175e-03 -2.168 -2.209 -0.042 24.79 + CaHCO3+ 1.399e-04 1.272e-04 -3.854 -3.895 -0.041 9.72 CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60 - CO3-2 6.324e-07 4.304e-07 -6.199 -6.366 -0.167 -4.12 -Ca 2.518e-03 - Ca+2 2.377e-03 1.616e-03 -2.624 -2.791 -0.167 -17.94 - CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.72 + CO3-2 6.329e-07 4.308e-07 -6.199 -6.366 -0.167 -5.27 +Ca 2.515e-03 + Ca+2 2.374e-03 1.615e-03 -2.624 -2.792 -0.167 -17.94 + CaHCO3+ 1.399e-04 1.272e-04 -3.854 -3.895 -0.041 9.72 CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60 - CaOH+ 4.399e-10 3.983e-10 -9.357 -9.400 -0.043 (0) -H(0) 5.116e-10 - H2 2.558e-10 2.563e-10 -9.592 -9.591 0.001 28.61 -N(-3) 1.913e-03 - NH4+ 1.911e-03 1.722e-03 -2.719 -2.764 -0.045 (0) - NH3 1.454e-06 1.457e-06 -5.837 -5.836 0.001 (0) + CaOH+ 4.403e-10 3.986e-10 -9.356 -9.399 -0.043 (0) +H(0) 5.119e-10 + H2 2.560e-10 2.565e-10 -9.592 -9.591 0.001 28.61 +N(-3) 1.911e-03 + NH4+ 1.910e-03 1.721e-03 -2.719 -2.764 -0.045 (0) + NH3 1.456e-06 1.459e-06 -5.837 -5.836 0.001 (0) N(0) 2.318e-05 N2 1.159e-05 1.162e-05 -4.936 -4.935 0.001 29.29 N(3) 0.000e+00 - NO2- 0.000e+00 0.000e+00 -61.560 -61.604 -0.045 25.03 + NO2- 0.000e+00 0.000e+00 -61.559 -61.604 -0.045 25.03 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.689 -83.733 -0.045 29.59 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.199 -73.199 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2991,73 +2991,73 @@ Total pressure: 1.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.26 5.505e-01 0.998 2.990e-22 5.239e-01 5.239e-01 -CO2(g) -0.29 5.093e-01 0.994 2.997e-02 4.848e-01 4.548e-01 -H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04 +CH4(g) -0.26 5.505e-01 0.998 2.960e-22 5.240e-01 5.240e-01 +CO2(g) -0.29 5.094e-01 0.994 2.997e-02 4.848e-01 4.548e-01 +H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.445e-04 N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 2.735e-02 2.737e-02 - Ca 2.517e-03 2.519e-03 - N 4.081e-03 4.084e-03 + C 2.729e-02 2.732e-02 + Ca 2.514e-03 2.516e-03 + N 4.077e-03 4.081e-03 ----------------------------Description of solution---------------------------- - pH = 6.011 Charge balance - pe = -2.794 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 610 - Density (g/cm3) = 0.99782 - Volume (L) = 1.00581 + pH = 6.012 Charge balance + pe = -2.795 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 609 + Density (g/cm3) = 0.99784 + Volume (L) = 1.00579 Activity of water = 0.999 - Ionic strength = 1.123e-02 + Ionic strength = 1.122e-02 Mass of water (kg) = 1.001e+00 - Total alkalinity (eq/kg) = 9.068e-03 - Total CO2 (mol/kg) = 2.656e-02 + Total alkalinity (eq/kg) = 9.060e-03 + Total CO2 (mol/kg) = 2.651e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.13 Electrical balance (eq) = -1.227e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.111259e+02 - Total O = 5.561103e+01 + Total O = 5.561092e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.071e-06 9.741e-07 -5.970 -6.011 -0.041 0.00 - OH- 1.160e-08 1.039e-08 -7.935 -7.984 -0.048 -4.03 + H+ 1.069e-06 9.724e-07 -5.971 -6.012 -0.041 0.00 + OH- 1.162e-08 1.040e-08 -7.935 -7.983 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.863e-04 - CH4 7.863e-04 7.884e-04 -3.104 -3.103 0.001 32.22 -C(4) 2.656e-02 - CO2 1.750e-02 1.754e-02 -1.757 -1.756 0.001 30.26 - HCO3- 8.890e-03 8.006e-03 -2.051 -2.097 -0.046 24.70 - CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.73 - CaCO3 9.940e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 - CO3-2 5.861e-07 3.855e-07 -6.232 -6.414 -0.182 -4.07 -Ca 2.517e-03 - Ca+2 2.342e-03 1.539e-03 -2.630 -2.813 -0.182 -17.91 - CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.73 - CaCO3 9.940e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 - CaOH+ 2.921e-10 2.620e-10 -9.534 -9.582 -0.047 (0) -H(0) 5.192e-10 - H2 2.596e-10 2.603e-10 -9.586 -9.585 0.001 28.61 -N(-3) 4.035e-03 - NH4+ 4.032e-03 3.596e-03 -2.394 -2.444 -0.050 (0) - NH3 2.098e-06 2.104e-06 -5.678 -5.677 0.001 (0) -N(0) 4.611e-05 +C(-4) 7.864e-04 + CH4 7.864e-04 7.884e-04 -3.104 -3.103 0.001 32.22 +C(4) 2.651e-02 + CO2 1.745e-02 1.750e-02 -1.758 -1.757 0.001 29.09 + HCO3- 8.882e-03 7.999e-03 -2.051 -2.097 -0.045 24.81 + CaHCO3+ 1.739e-04 1.569e-04 -3.760 -3.804 -0.045 9.73 + CaCO3 9.941e-07 9.966e-07 -6.003 -6.001 0.001 -14.60 + CO3-2 5.866e-07 3.858e-07 -6.232 -6.414 -0.182 -5.22 +Ca 2.514e-03 + Ca+2 2.340e-03 1.538e-03 -2.631 -2.813 -0.182 -17.91 + CaHCO3+ 1.739e-04 1.569e-04 -3.760 -3.804 -0.045 9.73 + CaCO3 9.941e-07 9.966e-07 -6.003 -6.001 0.001 -14.60 + CaOH+ 2.924e-10 2.623e-10 -9.534 -9.581 -0.047 (0) +H(0) 5.195e-10 + H2 2.598e-10 2.604e-10 -9.585 -9.584 0.001 28.61 +N(-3) 4.031e-03 + NH4+ 4.029e-03 3.594e-03 -2.395 -2.444 -0.050 (0) + NH3 2.101e-06 2.106e-06 -5.678 -5.677 0.001 (0) +N(0) 4.612e-05 N2 2.306e-05 2.312e-05 -4.637 -4.636 0.001 29.29 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.576 -61.625 -0.049 25.04 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.712 -83.761 -0.049 29.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.213 -73.211 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.213 -73.212 0.001 30.40 ------------------------------Saturation indices------------------------------- diff --git a/ex7.sel b/ex7.sel index 6364cf32..feb6cf64 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,28 +1,28 @@ 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 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 - 2 react 1.0000e-03 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 2 react 2.0000e-03 -1.2487 -0.1562 -3.7284 -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 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 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 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 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 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 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 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 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 5.0000e-01 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+00 5.1038e-01 1.5312e-02 2.1930e-01 2.6087e-01 1.5539e-02 0.0000e+00 - 2 react 1.0000e+00 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+00 1.0428e+00 3.1285e-02 4.5585e-01 5.2398e-01 3.3004e-02 0.0000e+00 - 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 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 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00 - 3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6249e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00 - 3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00 - 3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00 - 3 react 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 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00 - 3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00 - 3 react 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 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 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 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 + 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 -1.3563 -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 -1.2482 -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 -1.1626 -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 -1.0970 -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 -0.9158 -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 -0.7232 -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 -0.5539 -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 -0.4371 -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 -0.3751 -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 -0.3433 -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 -0.3280 -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 -7.4354 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 -21.5054 -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 -9.6170 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 -4.1497 -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 -9.2032 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 -9.0960 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 -8.8412 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 -8.5943 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 -2.9434 -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 -8.1435 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 -7.9529 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 -0.8205 -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 -0.5685 -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 -0.2956 -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