diff --git a/ex1.out b/ex1.out index be4a317d..0b4be6c4 100644 --- a/ex1.out +++ b/ex1.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -111,7 +112,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) + O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -120,27 +121,27 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52731 - Density (g/cm³) = 1.02327 - Volume (L) = 1.01279 - Viscosity (mPa s) = 0.95702 + Specific Conductance (µS/cm, 25°C) = 52855 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96027 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.741e-01 + Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.239e-03 - Total CO2 (mol/kg) = 2.239e-03 + Total carbon (mol/kg) = 2.240e-03 + Total CO2 (mol/kg) = 2.240e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110148e+02 - Total O = 5.563071e+01 + Total O = 5.563072e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - N(-3)/N(5) 4.6754 0.2766 + N(-3)/N(5) 4.6747 0.2765 O(-2)/O(0) 12.4061 0.7339 ----------------------------Distribution of species---------------------------- @@ -148,182 +149,184 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 -C(4) 2.239e-03 - HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 - CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40 - CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 - CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 - UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) - UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) - MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) - MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) - UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) - (CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87 - FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) - FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +C(4) 2.240e-03 + HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CO3-2 3.835e-05 7.992e-06 -4.416 -5.097 -0.681 -0.52 + CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60 + CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 + UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0) + UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0) + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0) + (CO2)2 3.166e-12 3.694e-12 -11.500 -11.432 0.067 68.87 + FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0) + FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0) Ca 1.066e-02 - Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 - CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 - CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.703e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CaCO3 2.859e-05 3.336e-05 -4.544 -4.477 0.067 -14.60 + CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 - MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 - HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) - MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 - MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) - FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) - FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) -Fe(2) 6.471e-19 - Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 - FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) - FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 - FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) - FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) - FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0) - Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78 + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) +Fe(2) 6.337e-19 + Fe+2 4.878e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 + FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) + FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97 + FeCO3 1.840e-20 2.147e-20 -19.735 -19.668 0.067 (0) + FeHCO3+ 1.541e-20 1.150e-20 -19.812 -19.939 -0.127 (0) + FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) + Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Fe(3) 3.711e-08 - Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0) - Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) - FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) - FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) - FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) - FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) - Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0) - Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) - FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0) - FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) - Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0) + Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) + Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) + FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.420e-19 2.725e-20 -18.466 -19.565 -1.099 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 + H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 K 1.058e-02 - K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 Mg 5.507e-02 - Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) + Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36 - MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 - MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) - MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 - MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 - MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) - MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 - MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0) - Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0) - Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 -Mn(3) 5.274e-26 - Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0) + Mn+2 2.127e-09 4.883e-10 -8.672 -9.311 -0.639 -16.37 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79 + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + MnCl3- 1.640e-11 1.089e-11 -10.785 -10.963 -0.178 45.78 + MnOH+ 3.078e-12 2.043e-12 -11.512 -11.690 -0.178 (0) + Mn(OH)3- 5.027e-20 3.336e-20 -19.299 -19.477 -0.178 (0) + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04 +Mn(3) 5.351e-26 + Mn+3 5.351e-26 4.263e-27 -25.272 -26.370 -1.099 (0) N(-3) 1.724e-06 - NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44 - NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42 - NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 + NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 + NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 + NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 N(5) 4.847e-06 - NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 - Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 + NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04 Na 4.854e-01 - Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 - NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) -O(0) 4.377e-04 - O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) +O(0) 4.381e-04 + O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 - NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 - HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 - MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) - FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) - Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) - FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 - FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) - FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeSO4 2.938e-20 3.428e-20 -19.532 -19.465 0.067 18.97 + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) -U(4) 9.204e-22 - U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0) - U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0) - U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0) -U(5) 1.445e-18 - UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0) + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) +U(4) 1.010e-21 + U(OH)5- 1.009e-21 7.535e-22 -20.996 -21.123 -0.127 (0) + U(OH)4 1.613e-25 1.882e-25 -24.792 -24.725 0.067 (0) + U+4 0.000e+00 0.000e+00 -47.001 -49.033 -2.032 (0) +U(5) 1.582e-18 + UO2+ 1.582e-18 1.181e-18 -17.801 -17.928 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) - UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) - UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) - UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0) - UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0) - (UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0) - (UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0) + UO2(CO3)3-4 1.257e-08 1.167e-10 -7.901 -9.933 -2.032 (0) + UO2(CO3)2-2 1.788e-09 5.550e-10 -8.748 -9.256 -0.508 (0) + UO2CO3 7.271e-12 8.484e-12 -11.138 -11.071 0.067 (0) + UO2OH+ 3.300e-14 2.463e-14 -13.481 -13.609 -0.127 (0) + UO2+2 2.952e-16 9.161e-17 -15.530 -16.038 -0.508 (0) + (UO2)2(OH)2+2 1.695e-21 5.259e-22 -20.771 -21.279 -0.508 (0) + (UO2)3(OH)5+ 2.688e-23 2.006e-23 -22.571 -22.698 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.24 -4.28 CaSO4 - Aragonite 0.64 -7.70 -8.34 CaCO3 - Arcanite -5.12 -7.00 -1.88 K2SO4 + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.63 -7.70 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.37 -4.83 -1.47 CO2 - Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 - Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O + Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.38 -4.85 -1.47 CO2 + Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH - Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O + Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hausmannite 1.55 62.58 61.03 Mn3O4 + Halite -2.49 -0.92 1.57 NaCl + Hausmannite 1.57 62.60 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 - Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O - Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6 - Kieserite -3.33 -4.49 -1.16 MgSO4:H2O - Manganite 2.39 27.73 25.34 MnOOH - Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O - Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O - NH3(g) -8.87 -7.07 1.80 NH3 + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Manganite 2.40 27.74 25.34 MnOOH + Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O + NH3(g) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Pyrochroite -8.10 7.10 15.20 Mn(OH)2 - Pyrolusite 6.97 48.35 41.38 MnO2:H2O + Pyrochroite -8.09 7.11 15.20 Mn(OH)2 + Pyrolusite 6.98 48.36 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.27 -14.40 -11.13 MnCO3 - Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O - Siderite -13.14 -24.03 -10.89 FeCO3 - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.53 -2.63 0.90 KCl - Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 - Thenardite -3.25 -3.56 -0.30 Na2SO4 - Uraninite -12.72 -16.21 -3.49 UO2 + Rhodochrosite -3.28 -14.41 -11.13 MnCO3 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + Siderite -13.16 -24.05 -10.89 FeCO3 + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 + Uraninite -12.68 -16.17 -3.49 UO2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex10.out b/ex10.out index 14307fca..95629a1f 100644 --- a/ex10.out +++ b/ex10.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -119,17 +120,17 @@ Initial solution 1. pH = 7.969 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 676 + Specific Conductance (µS/cm, 25°C) = 686 Density (g/cm³) = 0.99755 Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89349 + Viscosity (mPa s) = 0.89426 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.105e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.864e-03 Total CO2 (mol/kg) = 7.864e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -5.380e-15 + Electrical balance (eq) = -5.424e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 8 Total H = 1.110200e+02 @@ -146,11 +147,11 @@ Initial solution 1. C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -75.159 -75.158 0.001 35.46 C(4) 7.864e-03 - HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.66 + HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.65 CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 CO2 1.592e-04 1.595e-04 -3.798 -3.797 0.001 34.43 CaCO3 1.144e-04 1.147e-04 -3.941 -3.940 0.001 -14.60 - CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.76 + CO3-2 4.369e-05 2.882e-05 -4.360 -4.540 -0.181 -3.65 (CO2)2 4.657e-10 4.669e-10 -9.332 -9.331 0.001 68.87 Ca 3.932e-03 Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 @@ -204,18 +205,18 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02 ----------------------------Description of solution---------------------------- pH = 6.064 Charge balance - pe = 11.821 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1713 + pe = 11.815 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1721 Density (g/cm³) = 0.99872 Volume (L) = 1.00431 - Viscosity (mPa s) = 0.89762 + Viscosity (mPa s) = 0.89965 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.901e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.103e-02 Total CO2 (mol/kg) = 5.379e-02 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.415e-12 + Electrical balance (eq) = 2.316e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110200e+02 @@ -230,23 +231,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.934e-02 OH- 1.386e-08 1.173e-08 -7.858 -7.931 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.181 -120.178 0.003 35.46 + CH4 0.000e+00 0.000e+00 -120.128 -120.125 0.003 35.46 C(4) 5.379e-02 CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43 - HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.77 + HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.73 CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 (CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.47 + CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -3.39 Ca 1.051e-02 Ca+2 9.251e-03 5.005e-03 -2.034 -2.301 -0.267 -17.74 CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 CaOH+ 1.130e-09 9.625e-10 -8.947 -9.017 -0.070 (0) -H(0) 2.380e-39 - H2 1.190e-39 1.198e-39 -38.924 -38.922 0.003 28.61 -O(0) 5.758e-15 - O2 2.879e-15 2.898e-15 -14.541 -14.538 0.003 30.40 +H(0) 2.454e-39 + H2 1.227e-39 1.235e-39 -38.911 -38.908 0.003 28.61 +O(0) 5.417e-15 + O2 2.709e-15 2.727e-15 -14.567 -14.564 0.003 30.40 ------------------------------Saturation indices------------------------------- @@ -254,11 +255,11 @@ O(0) 5.758e-15 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -117.38 -120.18 -2.80 CH4 + CH4(g) -117.32 -120.13 -2.80 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 - H2(g) -35.82 -38.92 -3.10 H2 + H2(g) -35.81 -38.91 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -11.65 -14.54 -2.89 O2 + O2(g) -11.67 -14.56 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex11.out b/ex11.out index b95f8075..c9af3143 100644 --- a/ex11.out +++ b/ex11.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -59,16 +60,16 @@ Initial solution 0. CaCl2 pH = 6.995 Charge balance pe = 13.632 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 152 + Specific Conductance (µS/cm, 25°C) = 155 Density (g/cm³) = 0.99710 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89067 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.687e-21 + Total alkalinity (eq/kg) = -1.854e-20 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.260e-18 + Electrical balance (eq) = 2.979e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -125,9 +126,9 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength (mol/kgw) = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -9.247e-19 + Total alkalinity (eq/kg) = -1.017e-18 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.243e-17 + Electrical balance (eq) = -9.088e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 (7 overall) Total H = 1.110124e+02 diff --git a/ex11trn.sel b/ex11trn.sel index 3b0c3ea9..c1c2d809 100644 --- a/ex11trn.sel +++ b/ex11trn.sel @@ -7,96 +7,96 @@ 5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01 - 8 1.000000000001e-03 3.099695935215e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 - 9 1.000000000001e-03 1.500942119490e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01 - 10 1.000000000001e-03 6.337830597343e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01 + 8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 + 9 1.000000000001e-03 1.500942119489e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01 + 10 1.000000000001e-03 6.337830597342e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01 11 1.000000000001e-03 4.494808745371e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01 - 12 1.000000000001e-03 1.148716249619e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 - 13 1.000000000001e-03 1.502206823479e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01 + 12 1.000000000001e-03 1.148716249618e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 + 13 1.000000000001e-03 1.502206823478e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01 14 1.000000000001e-03 1.222542814082e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01 - 15 1.000000000001e-03 6.992469594649e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01 - 16 1.000000000001e-03 3.048043444698e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01 - 17 1.000000000001e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01 + 15 1.000000000001e-03 6.992469594648e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01 + 16 1.000000000001e-03 3.048043444697e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01 + 17 1.000000000000e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01 18 1.000000000000e-03 3.167880513057e-07 2.000000000004e-04 0.000000000000e+00 4.625000000000e-01 - 19 9.999999999996e-04 8.119152414854e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01 + 19 9.999999999996e-04 8.119152414853e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01 20 9.999999999969e-04 1.847753785443e-06 2.000000000038e-04 0.000000000000e+00 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2.337500000000e+00 + 94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00 + 95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00 + 96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00 + 97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00 + 98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00 + 99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00 + 100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00 diff --git a/ex12.out b/ex12.out index b7047e21..0a1b776d 100644 --- a/ex12.out +++ b/ex12.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ diff --git a/ex12.sel b/ex12.sel index 3aeab6d2..5bafa096 100644 --- a/ex12.sel +++ b/ex12.sel @@ -2,7 +2,7 @@ -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 @@ -63,64 +63,64 @@ 19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 - 0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837555e+00 2.269804797033e+01 - 0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981450e+00 2.011807085413e+01 - 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430459e+01 1.760856603205e+01 - 1.16667 9.764795286473e+00 9.763307030588e+00 1.423669295684e+01 1.521227157407e+01 - 1.5 6.876991640216e+00 6.875215357914e+00 1.712478462909e+01 1.296595961052e+01 - 1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700748e+01 1.089879733963e+01 - 2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709911e+01 9.031344427785e+00 - 2.5 1.835677067050e+00 1.834226374349e+00 2.216577361581e+01 7.375229710913e+00 - 2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169465e+01 5.933476222847e+00 - 3.16666 6.047305557783e-01 6.039382767912e-01 2.339606171644e+01 4.701379781822e+00 - 3.5 3.237709470080e-01 3.232490525631e-01 2.367675094204e+01 3.667800399955e+00 - 3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882845e+00 - 4.16666 8.080257204240e-02 8.061777229747e-02 2.391938222449e+01 2.128773573946e+00 - 4.5 3.768568646672e-02 3.758557520673e-02 2.396241442239e+01 1.582986272154e+00 - 4.83333 1.679767756894e-02 1.674652868457e-02 2.398325346955e+01 1.157966472263e+00 - 5.16666 7.158752063679e-03 7.134045500772e-03 2.399286595323e+01 8.331126368302e-01 - 5.49999 2.918449214332e-03 2.907143229950e-03 2.399709285587e+01 5.894176946330e-01 - 5.83333 1.138722696040e-03 1.133812460283e-03 2.399886618691e+01 4.099979928623e-01 - 6.16666 4.254688736287e-04 4.234417524586e-04 2.399957655782e+01 2.803568840130e-01 - 6.49999 1.523139982618e-04 1.515173752174e-04 2.399984848234e+01 1.884293356575e-01 - 6.83333 5.227267557720e-05 5.197429168621e-05 2.399994802552e+01 1.244625136586e-01 - 7.16666 1.720732480116e-05 1.710067686707e-05 2.399998289920e+01 8.078763518550e-02 - 7.49999 5.436192373459e-06 5.399780020750e-06 2.399999460014e+01 5.153271367857e-02 - 7.83333 1.649130959657e-06 1.637243353855e-06 2.399999836271e+01 3.231654723820e-02 - 8.16666 4.806491381349e-07 4.769347036536e-07 2.399999952304e+01 1.995365519989e-02 - 8.49999 1.346725366297e-07 1.335606226395e-07 2.399999986642e+01 1.218958904341e-02 - 8.83332 3.634765898121e-08 3.602792250425e-08 2.399999996396e+01 7.477287156792e-03 - 9.16666 9.688623034758e-09 9.597781456181e-09 2.399999999040e+01 4.798487471579e-03 - 9.49999 3.521368975345e-09 3.486221174492e-09 2.399999999651e+01 3.529761278079e-03 - 9.83332 5.266906600210e-09 5.215747970469e-09 2.399999999478e+01 3.350250042338e-03 - 10.1667 1.826871464229e-08 1.810246493771e-08 2.399999998189e+01 4.187235209478e-03 - 10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03 - 10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03 - 11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02 - 11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02 - 11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02 - 12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02 - 12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02 - 12.8333 2.124941138159e-04 2.114118449121e-04 2.399978858796e+01 1.302558794738e-01 - 13.1667 5.685367828663e-04 5.658959587677e-04 2.399943410375e+01 1.888688939345e-01 - 13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01 - 13.8333 3.570772369452e-03 3.557230846963e-03 2.399644276858e+01 3.761696764504e-01 - 14.1667 8.372702446682e-03 8.344318209107e-03 2.399165568100e+01 5.167554989993e-01 - 14.5 1.876668623423e-02 1.871028306260e-02 2.398128971588e+01 6.972801618698e-01 - 14.8333 4.018855158439e-02 4.008246069530e-02 2.395991753791e+01 9.242091443387e-01 - 15.1667 8.218587185627e-02 8.199729506176e-02 2.391800270314e+01 1.203352315083e+00 - 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996926e+01 1.539191520809e+00 - 15.8333 2.987859018573e-01 2.982865097096e-01 2.370171348749e+01 1.934133647612e+00 - 16.1667 5.307585250720e-01 5.300169112942e-01 2.346998308535e+01 2.387754908519e+00 - 16.5 8.989956902916e-01 8.979611508073e-01 2.310203884528e+01 2.896121734266e+00 - 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 - 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 - 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 - 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 - 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888776e+01 5.837544906627e+00 - 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572386e+00 - 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 - 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 - 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582944e+01 7.457984760712e+00 - 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 + 0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 + 0.499999 1.732877881413e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 + 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 + 1.16667 9.764795286473e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 + 1.5 6.876991640216e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 + 1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 + 2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 + 2.5 1.835677067050e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 + 2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 + 3.16666 6.047305557783e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 + 3.5 3.237709470080e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 + 3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882844e+00 + 4.16666 8.080257204240e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 + 4.5 3.768568646672e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 + 4.83333 1.679767756894e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 + 5.16666 7.158752063679e-03 7.134045500782e-03 2.399286595322e+01 8.331126368298e-01 + 5.49999 2.918449214332e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 + 5.83333 1.138722696040e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 + 6.16666 4.254688736287e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 + 6.49999 1.523139982618e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 + 6.83333 5.227267557720e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 + 7.16666 1.720732480116e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 + 7.49999 5.436192373459e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 + 7.83333 1.649130959657e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 + 8.16666 4.806491381349e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 + 8.49999 1.346725366297e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 + 8.83332 3.634765898121e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 + 9.16666 9.688623034758e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 + 9.49999 3.521368975345e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 + 9.83332 5.266906600210e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 + 10.1667 1.826871464229e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 + 10.5 6.734356349056e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 + 10.8333 2.402639314420e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 + 11.1667 8.242843018529e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 + 11.5 2.716922549622e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 + 11.8333 8.598959192629e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 + 12.1667 2.611819663843e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 + 12.5 7.608967015818e-05 7.566701745618e-05 2.399992433285e+01 8.822247450200e-02 + 12.8333 2.124941138159e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 + 13.1667 5.685367828663e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 + 13.5 1.456506511045e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 + 13.8333 3.570772369452e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 + 14.1667 8.372702446682e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 + 14.5 1.876668623423e-02 1.871028306261e-02 2.398128971588e+01 6.972801618698e-01 + 14.8333 4.018855158439e-02 4.008246069532e-02 2.395991753791e+01 9.242091443386e-01 + 15.1667 8.218587185627e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 + 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996925e+01 1.539191520808e+00 + 15.8333 2.987859018573e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 + 16.1667 5.307585250720e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 + 16.5 8.989956902916e-01 8.979611508074e-01 2.310203884528e+01 2.896121734265e+00 + 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434101e+00 + 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732561e+00 + 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608377e+00 + 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898756e+00 + 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 + 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 + 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00 + 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00 + 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 + 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00 diff --git a/ex12a.out b/ex12a.out index a208c7c7..7f886c42 100644 --- a/ex12a.out +++ b/ex12a.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ diff --git a/ex12a.sel b/ex12a.sel index 737186d3..ed20e23d 100644 --- a/ex12a.sel +++ b/ex12a.sel @@ -1,5 +1,5 @@ dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 @@ -20,17 +20,17 @@ 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11 - 0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04 - 1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04 - 2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05 - 3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05 - 4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05 - 5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06 - 6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07 - 7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08 - 8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09 - 9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03 + 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 + 0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 + 1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04 + 2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05 + 3.5 3.571924631562e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05 + 4.5 5.490209781371e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05 + 5.5 6.484238380348e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06 + 6.5 5.926340095484e-04 5.906785140029e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07 + 7.5 4.190926756604e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08 + 8.5 2.276345750780e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09 + 9.5 1.396593677778e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03 10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 @@ -101,44 +101,44 @@ 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136453e+00 2.269804666232e+01 - 0.5 1.732877230198e+01 1.732818349806e+01 6.671816494266e+00 2.011806700219e+01 9.000885020996e-08 3.998622945188e-05 - 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984596e+01 - 1.16667 9.764783869793e+00 9.763295612556e+00 1.423670437487e+01 1.521226338238e+01 - 1.5 6.876979954453e+00 6.875203671277e+00 1.712479631572e+01 1.296594983170e+01 1.040652464979e-06 5.706265744324e-05 - 1.83333 4.633445178532e+00 4.631592230631e+00 1.936840775690e+01 1.089878644682e+01 - 2.16667 2.983957613764e+00 2.982233846718e+00 2.101776614197e+01 9.031332911154e+00 - 2.5 1.835670035272e+00 1.834219344985e+00 2.216578064517e+01 7.375218041925e+00 3.202792296072e-06 1.617537638391e-05 - 2.83333 1.078309641703e+00 1.077193213981e+00 2.292280677774e+01 5.933464823770e+00 - 3.16667 6.047271172834e-01 6.039348411910e-01 2.339606515204e+01 4.701369003158e+00 - 3.5 3.237687663205e-01 3.232468743681e-01 2.367675312023e+01 3.667790507030e+00 5.217031890525e-06 -3.366526095183e-06 - 3.83333 1.655091653734e-01 1.651883636812e-01 2.383481163211e+01 2.816693051605e+00 - 4.16667 8.080184009388e-02 8.061704168694e-02 2.391938295510e+01 2.128765894912e+00 - 4.5 3.768529738011e-02 3.758518697828e-02 2.396241481061e+01 1.582979760725e+00 5.639342371762e-06 -2.476867168276e-06 - 4.83333 1.679748179371e-02 1.674633341903e-02 2.398325366481e+01 1.157961083143e+00 - 5.16667 7.158658672534e-03 7.133952391650e-03 2.399286604633e+01 8.331082803358e-01 - 5.5 2.918406916536e-03 2.907101078214e-03 2.399709289802e+01 5.894142528792e-01 4.455972089240e-06 -4.912290758305e-07 - 5.83333 1.138704483513e-03 1.133794318824e-03 2.399886620505e+01 4.099953343115e-01 - 6.16667 4.254614091982e-04 4.234343206141e-04 2.399957656525e+01 2.803548753978e-01 - 6.5 1.523110828883e-04 1.515144739609e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673560e-08 - 6.83333 5.227158933236e-05 5.197321123251e-05 2.399994802660e+01 1.244614394111e-01 - 7.16667 1.720693831522e-05 1.710029263506e-05 2.399998289958e+01 8.078687428985e-02 - 7.5 5.436060934909e-06 5.399649415902e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783145e-09 - 7.83333 1.649088195275e-06 1.637200882996e-06 2.399999836275e+01 3.231618817632e-02 - 8.16667 4.806358157844e-07 4.769214798039e-07 2.399999952305e+01 1.995341519605e-02 - 8.5 1.346685590700e-07 1.335566766313e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268258e-11 - 8.83333 3.634651793240e-08 3.602679113547e-08 2.399999996396e+01 7.477181955867e-03 - 9.16667 9.688299803978e-09 9.597461159252e-09 2.399999999040e+01 4.798414843919e-03 - 9.5 3.521245209155e-09 3.486098607352e-09 2.399999999651e+01 3.529705336617e-03 - 9.83333 5.266729325119e-09 5.215572366277e-09 2.399999999478e+01 3.350197792357e-03 - 10.1667 1.826814042878e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 + 0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01 + 0.5 1.732877230198e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885944563e-08 3.998622946029e-05 + 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01 + 1.16667 9.764783869793e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01 + 1.5 6.876979954453e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470946e-06 5.706265744742e-05 + 1.83333 4.633445178532e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01 + 2.16667 2.983957613764e+00 2.982233846716e+00 2.101776614197e+01 9.031332911150e+00 + 2.5 1.835670035272e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299459e-06 1.617537638526e-05 + 2.83333 1.078309641703e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00 + 3.16667 6.047271172834e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00 + 3.5 3.237687663205e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892205e-06 -3.366526094913e-06 + 3.83333 1.655091653734e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00 + 4.16667 8.080184009388e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00 + 4.5 3.768529738011e-02 3.758518697824e-02 2.396241481061e+01 1.582979760724e+00 5.639342372489e-06 -2.476867168243e-06 + 4.83333 1.679748179371e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00 + 5.16667 7.158658672534e-03 7.133952391643e-03 2.399286604633e+01 8.331082803354e-01 + 5.5 2.918406916536e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089510e-06 -4.912290758279e-07 + 5.83333 1.138704483513e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01 + 6.16667 4.254614091982e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01 + 6.5 1.523110828883e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673546e-08 + 6.83333 5.227158933236e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01 + 7.16667 1.720693831522e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02 + 7.5 5.436060934909e-06 5.399649415897e-06 2.399999460027e+01 5.153218579103e-02 1.262649985251e-06 -2.664487783140e-09 + 7.83333 1.649088195275e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02 + 8.16667 4.806358157844e-07 4.769214798034e-07 2.399999952305e+01 1.995341519604e-02 + 8.5 1.346685590700e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268245e-11 + 8.83333 3.634651793240e-08 3.602679113544e-08 2.399999996396e+01 7.477181955864e-03 + 9.16667 9.688299803978e-09 9.597461159243e-09 2.399999999040e+01 4.798414843917e-03 + 9.5 3.521245209155e-09 3.486098607350e-09 2.399999999651e+01 3.529705336616e-03 + 9.83333 5.266729325119e-09 5.215572366276e-09 2.399999999478e+01 3.350197792357e-03 + 10.1667 1.826814042878e-08 1.810189577525e-08 2.399999998189e+01 4.187174719459e-03 10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03 10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 - 11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02 + 11.1667 8.242629300769e-07 8.180679126564e-07 2.399999918191e+01 1.557488011882e-02 11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02 12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02 - 12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 + 12.5 7.608821445992e-05 7.566556929142e-05 2.399992433429e+01 8.822180939210e-02 12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 diff --git a/ex13a.out b/ex13a.out index 687ebc49..65c5d82a 100644 --- a/ex13a.out +++ b/ex13a.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/ex13ac.out b/ex13ac.out index c1ffbb60..7f601aa2 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/ex13b.out b/ex13b.out index d3c45b2c..229de687 100644 --- a/ex13b.out +++ b/ex13b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/ex13c.out b/ex13c.out index 5b39c4a4..5bbf0c8a 100644 --- a/ex13c.out +++ b/ex13c.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -141,7 +142,7 @@ Initial solution 1. pH = 7.000 pe = 13.622 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -227,7 +228,7 @@ X 1.000e-03 mol pH = 7.000 Charge balance pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140 + Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 @@ -255,7 +256,7 @@ H(0) 0.000e+00 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 diff --git a/ex14.out b/ex14.out index f83c0560..28655381 100644 --- a/ex14.out +++ b/ex14.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -87,19 +88,19 @@ Initial solution 1. Brine pH = 5.713 pe = 14.962 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 264118 - Density (g/cm³) = 1.21637 - Volume (L) = 1.13692 - Viscosity (mPa s) = 1.95530 + Specific Conductance (µS/cm, 25°C) = 243034 + Density (g/cm³) = 1.21640 + Volume (L) = 1.13690 + Viscosity (mPa s) = 1.95436 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.269e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.725e-03 + Total alkalinity (eq/kg) = 3.726e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.164e-15 + Electrical balance (eq) = -2.013e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 11 Total H = 1.110162e+02 Total O = 5.553686e+01 @@ -113,83 +114,83 @@ Initial solution 1. Brine H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0) - HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0) - AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0) + H3AsO4 8.668e-12 4.622e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.511e-12 7.778e-09 -11.070 -8.109 2.961 (0) + AsO4-3 2.766e-21 1.270e-14 -20.558 -13.896 6.662 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46 + CH4 0.000e+00 0.000e+00 -144.675 -143.948 0.727 35.46 C(4) 3.960e-03 - CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 - MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 - CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43 - HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42 - NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 - CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 - MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 - CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50 - (CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87 + CaHCO3+ 1.902e-03 1.152e-03 -2.721 -2.939 -0.218 10.08 + MgHCO3+ 1.562e-03 7.781e-04 -2.806 -3.109 -0.303 6.01 + CO2 2.334e-04 7.045e-04 -3.632 -3.152 0.480 34.43 + HCO3- 2.195e-04 1.270e-04 -3.659 -3.896 -0.238 37.32 + NaHCO3 4.169e-05 1.186e-03 -4.380 -2.926 1.454 31.73 + CaCO3 6.889e-07 3.674e-06 -6.162 -5.435 0.727 -14.60 + MgCO3 2.882e-07 1.537e-06 -6.540 -5.813 0.727 -17.09 + CO3-2 2.748e-08 3.075e-09 -7.561 -8.512 -0.951 10.19 + (CO2)2 1.709e-09 9.111e-09 -8.767 -8.040 0.727 68.87 Ca 4.655e-01 - Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79 - CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 - CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 - CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 - CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0) - CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) + Ca+2 4.633e-01 7.112e-01 -0.334 -0.148 0.186 -13.79 + CaHCO3+ 1.902e-03 1.152e-03 -2.721 -2.939 -0.218 10.08 + CaSO4 3.220e-04 1.717e-03 -3.492 -2.765 0.727 7.50 + CaCO3 6.889e-07 3.674e-06 -6.162 -5.435 0.727 -14.60 + CaOH+ 8.698e-09 4.782e-08 -8.061 -7.320 0.740 (0) + CaHSO4+ 3.975e-09 2.186e-08 -8.401 -7.660 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 - HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) + HCl 2.239e-09 2.778e-06 -8.650 -5.556 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 - Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22 - MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 - MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 - MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0) - MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 - Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 + Mg+2 1.593e-01 5.238e-01 -0.798 -0.281 0.517 -17.22 + MgHCO3+ 1.562e-03 7.781e-04 -2.806 -3.109 -0.303 6.01 + MgSO4 6.548e-05 1.862e-03 -4.184 -2.730 1.454 -7.92 + MgOH+ 1.231e-06 7.705e-07 -5.910 -6.113 -0.204 (0) + MgCO3 2.882e-07 1.537e-06 -6.540 -5.813 0.727 -17.09 + Mg(SO4)2-2 2.202e-07 8.328e-08 -6.657 -7.079 -0.422 54.97 Na 5.402e+00 - Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 - NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 + Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + NaHCO3 4.169e-05 1.186e-03 -4.380 -2.926 1.454 31.73 NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) -O(0) 9.586e-05 +O(0) 9.587e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27 - HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09 + H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 + HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -283.358 -282.631 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 - CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 - SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85 - MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 - Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 - CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) - HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + CaSO4 3.220e-04 1.717e-03 -3.492 -2.765 0.727 7.50 + SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 + MgSO4 6.548e-05 1.862e-03 -4.184 -2.730 1.454 -7.92 + Mg(SO4)2-2 2.202e-07 8.328e-08 -6.657 -7.079 -0.422 54.97 + CaHSO4+ 3.975e-09 2.186e-08 -8.401 -7.660 0.740 (0) + HSO4- 4.649e-10 2.556e-09 -9.333 -8.592 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.21 -5.49 -4.28 CaSO4 + Anhydrite -0.74 -5.02 -4.28 CaSO4 Aragonite -0.32 -8.66 -8.34 CaCO3 Calcite -0.18 -8.66 -8.48 CaCO3 - CH4(g) -141.14 -143.95 -2.80 CH4 + CH4(g) -141.15 -143.95 -2.80 CH4 CO2(g) -1.68 -3.15 -1.47 CO2 - Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2 - Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + Dolomite -0.37 -17.45 -17.08 CaMg(CO3)2 + Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O + Gypsum -0.64 -5.23 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -140.16 -148.09 -7.94 H2S + H2S(g) -139.68 -147.62 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O - Kieserite -4.57 -5.73 -1.16 MgSO4:H2O - Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O + Hexahydrite -4.21 -5.78 -1.57 MgSO4:6H2O + Kieserite -4.09 -5.25 -1.16 MgSO4:H2O + Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Sulfur -104.69 -99.80 4.88 S - Thenardite -2.98 -3.28 -0.30 Na2SO4 + Sulfur -104.21 -99.33 4.88 S + Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -229,15 +230,15 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03 -Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.857e-03 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.464e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 - C 4.031e-03 4.031e-03 + C 4.032e-03 4.032e-03 Ca 4.631e-01 4.631e-01 Cl 6.642e+00 6.642e+00 Mg 1.634e-01 1.634e-01 @@ -246,111 +247,111 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03 ----------------------------Description of solution---------------------------- - pH = 5.879 Charge balance - pe = 14.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 264107 - Density (g/cm³) = 1.21635 - Volume (L) = 1.13691 - Viscosity (mPa s) = 1.95565 + pH = 5.881 Charge balance + pe = 14.794 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 242989 + Density (g/cm³) = 1.21638 + Volume (L) = 1.13689 + Viscosity (mPa s) = 1.95471 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.269e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.867e-03 - Total CO2 (mol/kg) = 4.031e-03 + Total alkalinity (eq/kg) = 3.869e-03 + Total CO2 (mol/kg) = 4.032e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.756e-13 + Electrical balance (eq) = 8.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110162e+02 - Total O = 5.553707e+01 + Total O = 5.553708e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00 - OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33 + H+ 1.872e-06 1.315e-06 -5.728 -5.881 -0.153 0.00 + OH- 1.307e-08 6.038e-09 -7.884 -8.219 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0) - H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0) - AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0) + HAsO4-2 1.253e-11 1.145e-08 -10.902 -7.941 2.961 (0) + H3AsO4 5.887e-12 3.139e-11 -11.230 -10.503 0.727 (0) + AsO4-3 5.997e-21 2.753e-14 -20.222 -13.560 6.662 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46 -C(4) 4.031e-03 - CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 - MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 - HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42 - CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43 - NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 + CH4 0.000e+00 0.000e+00 -144.828 -144.101 0.727 35.46 +C(4) 4.032e-03 + CaHCO3+ 1.956e-03 1.185e-03 -2.709 -2.926 -0.218 10.08 + MgHCO3+ 1.640e-03 8.166e-04 -2.785 -3.088 -0.303 6.01 + HCO3- 2.270e-04 1.313e-04 -3.644 -3.882 -0.238 37.31 + CO2 1.639e-04 4.948e-04 -3.785 -3.306 0.480 34.43 + NaHCO3 4.311e-05 1.226e-03 -4.365 -2.912 1.454 31.73 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50 - (CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87 + CO3-2 4.184e-08 4.681e-09 -7.378 -8.330 -0.951 10.19 + (CO2)2 8.427e-10 4.494e-09 -9.074 -8.347 0.727 68.87 Ca 4.631e-01 - Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79 - CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 - CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 + Ca+2 4.608e-01 7.074e-01 -0.336 -0.150 0.186 -13.79 + CaHCO3+ 1.956e-03 1.185e-03 -2.709 -2.926 -0.218 10.08 + CaSO4 3.204e-04 1.708e-03 -3.494 -2.767 0.727 7.50 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 - CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0) - CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) + CaOH+ 1.274e-08 7.004e-08 -7.895 -7.155 0.740 (0) + CaHSO4+ 2.686e-09 1.477e-08 -8.571 -7.831 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 - HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0) + HCl 1.521e-09 1.887e-06 -8.818 -5.724 3.094 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.634e-01 - Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22 - MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 - MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 - MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0) + Mg+2 1.617e-01 5.316e-01 -0.791 -0.274 0.517 -17.22 + MgHCO3+ 1.640e-03 8.166e-04 -2.785 -3.088 -0.303 6.01 + MgSO4 6.648e-05 1.890e-03 -4.177 -2.723 1.454 -7.92 + MgOH+ 1.840e-06 1.151e-06 -5.735 -5.939 -0.204 (0) MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 + Mg(SO4)2-2 2.236e-07 8.455e-08 -6.651 -7.073 -0.422 54.97 Na 5.402e+00 - Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 - NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 - NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0) -O(0) 9.586e-05 + Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + NaHCO3 4.311e-05 1.226e-03 -4.365 -2.912 1.454 31.73 + NaOH 1.214e-18 6.474e-18 -17.916 -17.189 0.727 (0) +O(0) 9.587e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27 - HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09 + HS- 0.000e+00 0.000e+00 -141.738 -142.073 -0.335 23.12 + H2S 0.000e+00 0.000e+00 -141.739 -141.013 0.727 36.27 + S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -284.030 -283.303 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 - CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 - SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85 - MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 - Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 - CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) - HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16 + NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 + CaSO4 3.204e-04 1.708e-03 -3.494 -2.767 0.727 7.50 + SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 + MgSO4 6.648e-05 1.890e-03 -4.177 -2.723 1.454 -7.92 + Mg(SO4)2-2 2.236e-07 8.455e-08 -6.651 -7.073 -0.422 54.97 + CaHSO4+ 2.686e-09 1.477e-08 -8.571 -7.831 0.740 (0) + HSO4- 3.158e-10 1.737e-09 -9.501 -8.760 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.22 -5.49 -4.28 CaSO4 + Anhydrite -0.74 -5.02 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.29 -144.10 -2.80 CH4 - CO2(g) -1.83 -3.30 -1.47 CO2 + CH4(g) -141.30 -144.10 -2.80 CH4 + CO2(g) -1.84 -3.31 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O + Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -140.49 -148.43 -7.94 H2S + H2S(g) -140.02 -147.95 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O - Kieserite -4.56 -5.72 -1.16 MgSO4:H2O - Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O + Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O + Kieserite -4.09 -5.25 -1.16 MgSO4:H2O + Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -105.02 -100.14 4.88 S - Thenardite -2.98 -3.28 -0.30 Na2SO4 + Sulfur -104.55 -99.66 4.88 S + Thenardite -2.51 -2.81 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -384,8 +385,8 @@ X 1.000e+00 mol Species Moles alents Fraction Gamma NaX 9.010e-01 9.010e-01 9.010e-01 0.298 - CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 - MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 + CaX2 4.051e-02 8.102e-02 8.102e-02 0.186 + MgX2 8.966e-03 1.793e-02 1.793e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -396,11 +397,11 @@ Surface 1. Diffuse Double Layer Surface-Complexation Model Surf - 5.179e-02 Surface charge, eq - 2.776e-01 sigma, C/m² - 4.071e-02 psi, V - -1.584e+00 -F*psi/RT - 2.051e-01 exp(-F*psi/RT) + 5.172e-02 Surface charge, eq + 2.772e-01 sigma, C/m² + 4.066e-02 psi, V + -1.583e+00 -F*psi/RT + 2.054e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g @@ -410,12 +411,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246 - SurfOH 1.073e-02 0.153 1.073e-02 -1.969 - SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890 - SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988 - SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755 - SurfO- 4.649e-05 0.001 4.649e-05 -4.333 + SurfOH2+ 5.669e-02 0.810 5.669e-02 -1.246 + SurfOH 1.076e-02 0.154 1.076e-02 -1.968 + SurfOHAsO4-3 1.299e-03 0.019 1.299e-03 -2.886 + SurfHAsO4- 1.029e-03 0.015 1.029e-03 -2.988 + SurfH2AsO4 1.754e-04 0.003 1.754e-04 -3.756 + SurfO- 4.679e-05 0.001 4.679e-05 -4.330 ------------------ End of simulation. @@ -463,17 +464,17 @@ Initial solution 0. 20 x precipitation pH = 4.600 pe = 16.022 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 82 + Specific Conductance (µS/cm, 25°C) = 81 Density (g/cm³) = 0.99708 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89051 + Viscosity (mPa s) = 0.89050 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.037e-03 + Ionic strength (mol/kgw) = 1.036e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.501e-16 + Electrical balance (eq) = 7.480e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -491,53 +492,53 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55 + HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 - MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 + MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 - CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07 - CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 + CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 + CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Ca 1.916e-04 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 - CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) + CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 + CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) - CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 + CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 Mg 3.580e-05 - Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 - MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 - Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 - MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0) + Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 + MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 + Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 + MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 + MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Na 1.227e-04 - Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 - NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 - NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 - NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0) + Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 + NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 + NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 + NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27 - HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 - S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0) - (H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09 + H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 + HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 + S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) + (H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 S(6) 2.351e-04 - SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79 - CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 - MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 - HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28 - NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 - Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 - CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) + SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 + CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 + MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 + HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 + NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 + Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 + CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) ------------------------------Saturation indices------------------------------- @@ -553,7 +554,7 @@ S(6) 2.351e-04 Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -136.29 -144.23 -7.94 H2S + H2S(g) -136.30 -144.23 -7.94 H2S Halite -9.39 -7.82 1.57 NaCl Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O @@ -587,7 +588,7 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 Elements Molality Moles - C 7.132e-03 7.132e-03 + C 7.133e-03 7.132e-03 Ca 1.874e-03 1.874e-03 Cl 1.337e-04 1.337e-04 Mg 1.402e-03 1.402e-03 @@ -598,17 +599,17 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 pH = 7.048 Charge balance pe = 13.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 588 + Specific Conductance (µS/cm, 25°C) = 604 Density (g/cm³) = 0.99747 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89326 + Viscosity (mPa s) = 0.89401 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.649e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.070e-03 - Total CO2 (mol/kg) = 7.132e-03 + Total CO2 (mol/kg) = 7.133e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.096e-15 + Electrical balance (eq) = 2.082e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -624,55 +625,55 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.132e-03 - HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65 +C(4) 7.133e-03 + HCO3- 5.895e-03 5.344e-03 -2.230 -2.272 -0.043 24.65 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79 + CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.67 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 Ca 1.874e-03 Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93 CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 - CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 + CaSO4 2.553e-05 2.558e-05 -4.593 -4.592 0.001 7.50 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0) - CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) + CaHSO4+ 1.667e-11 1.506e-11 -10.778 -10.822 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.402e-03 - Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62 + Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62 MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 - MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 + MgSO4 2.818e-05 2.831e-05 -4.550 -4.548 0.002 -7.92 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0) - Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 + Mg(SO4)2-2 1.650e-08 1.134e-08 -7.782 -7.945 -0.163 6.69 Na 1.227e-04 - Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 - NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 - NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0) + Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 + NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73 + NaSO4- 2.408e-07 2.184e-07 -6.618 -6.661 -0.043 -15.24 + NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67 H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27 S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09 + (H2S)2 0.000e+00 0.000e+00 -286.072 -286.071 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 - MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 - CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 - NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 - Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 - HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 - CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) + SO4-2 1.811e-04 1.216e-04 -3.742 -3.915 -0.173 17.83 + MgSO4 2.818e-05 2.831e-05 -4.550 -4.548 0.002 -7.92 + CaSO4 2.553e-05 2.558e-05 -4.593 -4.592 0.001 7.50 + NaSO4- 2.408e-07 2.184e-07 -6.618 -6.661 -0.043 -15.24 + Mg(SO4)2-2 1.650e-08 1.134e-08 -7.782 -7.945 -0.163 6.69 + HSO4- 1.172e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 + CaHSO4+ 1.667e-11 1.506e-11 -10.778 -10.822 -0.044 (0) ------------------------------Saturation indices------------------------------- @@ -689,7 +690,7 @@ S(6) 2.351e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S - Halite -9.44 -7.87 1.57 NaCl + Halite -9.45 -7.88 1.57 NaCl Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O Kieserite -5.80 -6.97 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O @@ -943,18 +944,18 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07 +Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.059e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Surf - 2.274e-03 Surface charge, eq - 1.219e-02 sigma, C/m² - 4.736e-02 psi, V - -1.843e+00 -F*psi/RT - 1.583e-01 exp(-F*psi/RT) + 2.271e-03 Surface charge, eq + 1.218e-02 sigma, C/m² + 4.731e-02 psi, V + -1.842e+00 -F*psi/RT + 1.586e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 1.800e+04 m² for 3.000e+01 g @@ -964,12 +965,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 4.969e-02 0.710 4.969e-02 -1.304 - SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862 - SurfO- 4.117e-03 0.059 4.117e-03 -2.385 - SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611 - SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378 - SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426 + SurfOH 4.967e-02 0.710 4.967e-02 -1.304 + SurfOH2+ 1.376e-02 0.197 1.376e-02 -1.861 + SurfO- 4.108e-03 0.059 4.108e-03 -2.386 + SurfOHAsO4-3 2.458e-03 0.035 2.458e-03 -2.609 + SurfHAsO4- 4.223e-06 0.000 4.223e-06 -5.374 + SurfH2AsO4 3.785e-08 0.000 3.785e-08 -7.422 -----------------------------Exchange composition------------------------------ @@ -980,15 +981,15 @@ X 1.000e+00 mol CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171 MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168 - NaX 9.585e-04 9.585e-04 9.585e-04 -0.043 + NaX 9.561e-04 9.561e-04 9.561e-04 -0.043 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 3.503e-10 3.503e-10 - C 7.132e-03 7.131e-03 - Ca 1.862e-03 1.861e-03 + As 3.537e-10 3.537e-10 + C 7.132e-03 7.132e-03 + Ca 1.861e-03 1.861e-03 Cl 1.337e-04 1.337e-04 Mg 1.414e-03 1.414e-03 Na 1.227e-04 1.227e-04 @@ -998,17 +999,17 @@ X 1.000e+00 mol pH = 7.048 Charge balance pe = 13.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 588 + Specific Conductance (µS/cm, 25°C) = 603 Density (g/cm³) = 0.99747 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89326 + Viscosity (mPa s) = 0.89401 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.647e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.069e-03 Total CO2 (mol/kg) = 7.132e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.593e-09 + Electrical balance (eq) = 5.623e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110125e+02 @@ -1022,62 +1023,62 @@ X 1.000e+00 mol OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04 H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -As 3.503e-10 - HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0) - H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0) - AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0) - H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0) +As 3.537e-10 + HAsO4-2 2.207e-10 1.470e-10 -9.656 -9.833 -0.177 (0) + H2AsO4- 1.330e-10 1.201e-10 -9.876 -9.920 -0.044 (0) + AsO4-3 1.295e-14 5.188e-15 -13.888 -14.285 -0.397 (0) + H3AsO4 1.866e-15 1.870e-15 -14.729 -14.728 0.001 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 C(4) 7.132e-03 HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65 CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 - MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 + MgHCO3+ 6.207e-05 5.605e-05 -4.207 -4.251 -0.044 5.53 CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 - CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79 + CO3-2 4.142e-06 2.796e-06 -5.383 -5.553 -0.171 -3.67 MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 + NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73 (CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87 -Ca 1.862e-03 +Ca 1.861e-03 Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93 CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 - CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 + CaSO4 2.535e-05 2.541e-05 -4.596 -4.595 0.001 7.50 CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0) - CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) + CaHSO4+ 1.657e-11 1.496e-11 -10.781 -10.825 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 - HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0) + HCl 3.688e-12 3.724e-12 -11.433 -11.429 0.004 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.414e-03 Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62 - MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 - MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 + MgHCO3+ 6.207e-05 5.605e-05 -4.207 -4.251 -0.044 5.53 + MgSO4 2.841e-05 2.854e-05 -4.547 -4.545 0.002 -7.92 MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0) - Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 + Mg(SO4)2-2 1.663e-08 1.143e-08 -7.779 -7.942 -0.163 6.69 Na 1.227e-04 - Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 - NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 - NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 - NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0) + Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 + NaHCO3 5.111e-07 5.134e-07 -6.291 -6.290 0.002 31.73 + NaSO4- 2.408e-07 2.183e-07 -6.618 -6.661 -0.043 -15.24 + NaOH 1.243e-21 1.246e-21 -20.905 -20.904 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27 - S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09 + HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.988 -148.160 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 - MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 - CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 - NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 - Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 - HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34 - CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) + SO4-2 1.810e-04 1.216e-04 -3.742 -3.915 -0.173 17.83 + MgSO4 2.841e-05 2.854e-05 -4.547 -4.545 0.002 -7.92 + CaSO4 2.535e-05 2.541e-05 -4.596 -4.595 0.001 7.50 + NaSO4- 2.408e-07 2.183e-07 -6.618 -6.661 -0.043 -15.24 + Mg(SO4)2-2 1.663e-08 1.143e-08 -7.779 -7.942 -0.163 6.69 + HSO4- 1.172e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 + CaHSO4+ 1.657e-11 1.496e-11 -10.781 -10.825 -0.044 (0) ------------------------------Saturation indices------------------------------- @@ -1090,11 +1091,11 @@ S(6) 2.351e-04 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O - Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O + Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.40 -149.34 -7.94 H2S - Halite -9.44 -7.87 1.57 NaCl + Halite -9.45 -7.88 1.57 NaCl Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O diff --git a/ex14.sel b/ex14.sel index bbfcec5b..03767844 100644 --- a/ex14.sel +++ b/ex14.sel @@ -1,202 +1,202 @@ step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00 - 1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00 - 2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00 - 3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00 - 4 1.3035e-05 7.9897e-06 1.2375e-02 2.0059e+00 9.3149e+00 2.4888e+00 - 5 1.2625e-05 7.6873e-06 1.1591e-02 2.3392e+00 9.3565e+00 2.4865e+00 - 6 1.2652e-05 7.7097e-06 1.1203e-02 2.3871e+00 9.3613e+00 2.4841e+00 - 7 1.2855e-05 7.8626e-06 1.0972e-02 2.3063e+00 9.3510e+00 2.4818e+00 - 8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00 - 9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00 - 10 1.3833e-05 8.5963e-06 1.0578e-02 1.8915e+00 9.2945e+00 2.4757e+00 - 11 1.4214e-05 8.8822e-06 1.0481e-02 1.7565e+00 9.2738e+00 2.4739e+00 - 12 1.4614e-05 9.1817e-06 1.0391e-02 1.6301e+00 9.2531e+00 2.4723e+00 - 13 1.5031e-05 9.4944e-06 1.0306e-02 1.5127e+00 9.2325e+00 2.4708e+00 - 14 1.5466e-05 9.8202e-06 1.0226e-02 1.4036e+00 9.2119e+00 2.4694e+00 - 15 1.5919e-05 1.0160e-05 1.0151e-02 1.3025e+00 9.1915e+00 2.4681e+00 - 16 1.6391e-05 1.0514e-05 1.0078e-02 1.2086e+00 9.1712e+00 2.4669e+00 - 17 1.6884e-05 1.0884e-05 1.0009e-02 1.1215e+00 9.1510e+00 2.4658e+00 - 18 1.7399e-05 1.1270e-05 9.9436e-03 1.0406e+00 9.1309e+00 2.4647e+00 - 19 1.7937e-05 1.1673e-05 9.8806e-03 9.6530e-01 9.1108e+00 2.4638e+00 - 20 1.8500e-05 1.2095e-05 9.8202e-03 8.9530e-01 9.0907e+00 2.4629e+00 - 21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00 - 22 1.9705e-05 1.2999e-05 9.7066e-03 7.6955e-01 9.0507e+00 2.4613e+00 - 23 2.0352e-05 1.3483e-05 9.6531e-03 7.1311e-01 9.0306e+00 2.4605e+00 - 24 2.1030e-05 1.3992e-05 9.6016e-03 6.6055e-01 9.0106e+00 2.4599e+00 - 25 2.1742e-05 1.4526e-05 9.5519e-03 6.1160e-01 8.9904e+00 2.4593e+00 - 26 2.2490e-05 1.5086e-05 9.5040e-03 5.6601e-01 8.9703e+00 2.4587e+00 - 27 2.3276e-05 1.5676e-05 9.4577e-03 5.2355e-01 8.9501e+00 2.4582e+00 - 28 2.4103e-05 1.6296e-05 9.4129e-03 4.8400e-01 8.9297e+00 2.4577e+00 - 29 2.4975e-05 1.6950e-05 9.3695e-03 4.4718e-01 8.9094e+00 2.4573e+00 - 30 2.5893e-05 1.7638e-05 9.3274e-03 4.1289e-01 8.8889e+00 2.4568e+00 - 31 2.6861e-05 1.8364e-05 9.2866e-03 3.8098e-01 8.8683e+00 2.4565e+00 - 32 2.7883e-05 1.9130e-05 9.2469e-03 3.5129e-01 8.8475e+00 2.4561e+00 - 33 2.8962e-05 1.9940e-05 9.2083e-03 3.2367e-01 8.8267e+00 2.4558e+00 - 34 3.0104e-05 2.0795e-05 9.1706e-03 2.9799e-01 8.8057e+00 2.4555e+00 - 35 3.1311e-05 2.1701e-05 9.1338e-03 2.7413e-01 8.7845e+00 2.4552e+00 - 36 3.2589e-05 2.2659e-05 9.0978e-03 2.5196e-01 8.7632e+00 2.4550e+00 - 37 3.3944e-05 2.3675e-05 9.0625e-03 2.3138e-01 8.7417e+00 2.4547e+00 - 38 3.5381e-05 2.4752e-05 9.0279e-03 2.1228e-01 8.7200e+00 2.4545e+00 - 39 3.6906e-05 2.5896e-05 8.9938e-03 1.9457e-01 8.6982e+00 2.4543e+00 - 40 3.8527e-05 2.7111e-05 8.9603e-03 1.7817e-01 8.6761e+00 2.4541e+00 - 41 4.0250e-05 2.8404e-05 8.9271e-03 1.6297e-01 8.6538e+00 2.4540e+00 - 42 4.2085e-05 2.9779e-05 8.8942e-03 1.4892e-01 8.6313e+00 2.4538e+00 - 43 4.4039e-05 3.1245e-05 8.8616e-03 1.3593e-01 8.6085e+00 2.4537e+00 - 44 4.6123e-05 3.2808e-05 8.8292e-03 1.2393e-01 8.5856e+00 2.4536e+00 - 45 4.8348e-05 3.4476e-05 8.7967e-03 1.1285e-01 8.5623e+00 2.4535e+00 - 46 5.0725e-05 3.6258e-05 8.7643e-03 1.0265e-01 8.5388e+00 2.4534e+00 - 47 5.3267e-05 3.8165e-05 8.7317e-03 9.3246e-02 8.5150e+00 2.4533e+00 - 48 5.5988e-05 4.0205e-05 8.6989e-03 8.4599e-02 8.4910e+00 2.4532e+00 - 49 5.8905e-05 4.2392e-05 8.6657e-03 7.6655e-02 8.4666e+00 2.4531e+00 - 50 6.2033e-05 4.4738e-05 8.6320e-03 6.9364e-02 8.4420e+00 2.4530e+00 - 51 6.5393e-05 4.7257e-05 8.5977e-03 6.2681e-02 8.4170e+00 2.4530e+00 - 52 6.9004e-05 4.9965e-05 8.5627e-03 5.6563e-02 8.3917e+00 2.4529e+00 - 53 7.2890e-05 5.2879e-05 8.5268e-03 5.0970e-02 8.3661e+00 2.4529e+00 - 54 7.7076e-05 5.6019e-05 8.4899e-03 4.5865e-02 8.3401e+00 2.4528e+00 - 55 8.1590e-05 5.9404e-05 8.4518e-03 4.1211e-02 8.3138e+00 2.4528e+00 - 56 8.6463e-05 6.3058e-05 8.4123e-03 3.6975e-02 8.2872e+00 2.4527e+00 - 57 9.1728e-05 6.7006e-05 8.3712e-03 3.3125e-02 8.2602e+00 2.4527e+00 - 58 9.7424e-05 7.1277e-05 8.3283e-03 2.9633e-02 8.2328e+00 2.4527e+00 - 59 1.0359e-04 7.5902e-05 8.2834e-03 2.6469e-02 8.2051e+00 2.4526e+00 - 60 1.1028e-04 8.0915e-05 8.2362e-03 2.3609e-02 8.1769e+00 2.4526e+00 - 61 1.1753e-04 8.6353e-05 8.1864e-03 2.1027e-02 8.1485e+00 2.4526e+00 - 62 1.2540e-04 9.2259e-05 8.1338e-03 1.8701e-02 8.1196e+00 2.4526e+00 - 63 1.3396e-04 9.8677e-05 8.0781e-03 1.6609e-02 8.0904e+00 2.4526e+00 - 64 1.4327e-04 1.0566e-04 8.0188e-03 1.4732e-02 8.0608e+00 2.4526e+00 - 65 1.5340e-04 1.1326e-04 7.9557e-03 1.3050e-02 8.0308e+00 2.4525e+00 - 66 1.6443e-04 1.2153e-04 7.8884e-03 1.1547e-02 8.0006e+00 2.4525e+00 - 67 1.7646e-04 1.3055e-04 7.8163e-03 1.0206e-02 7.9700e+00 2.4525e+00 - 68 1.8956e-04 1.4037e-04 7.7391e-03 9.0127e-03 7.9391e+00 2.4525e+00 - 69 2.0385e-04 1.5109e-04 7.6564e-03 7.9523e-03 7.9079e+00 2.4525e+00 - 70 2.1943e-04 1.6277e-04 7.5675e-03 7.0121e-03 7.8764e+00 2.4525e+00 - 71 2.3641e-04 1.7551e-04 7.4721e-03 6.1803e-03 7.8448e+00 2.4525e+00 - 72 2.5491e-04 1.8938e-04 7.3695e-03 5.4460e-03 7.8129e+00 2.4525e+00 - 73 2.7506e-04 2.0449e-04 7.2594e-03 4.7990e-03 7.7810e+00 2.4525e+00 - 74 2.9698e-04 2.2093e-04 7.1411e-03 4.2301e-03 7.7490e+00 2.4525e+00 - 75 3.2079e-04 2.3879e-04 7.0142e-03 3.7309e-03 7.7170e+00 2.4525e+00 - 76 3.4663e-04 2.5817e-04 6.8783e-03 3.2935e-03 7.6850e+00 2.4525e+00 - 77 3.7460e-04 2.7915e-04 6.7329e-03 2.9111e-03 7.6532e+00 2.4525e+00 - 78 4.0481e-04 3.0180e-04 6.5777e-03 2.5772e-03 7.6216e+00 2.4525e+00 - 79 4.3735e-04 3.2620e-04 6.4126e-03 2.2861e-03 7.5903e+00 2.4525e+00 - 80 4.7228e-04 3.5239e-04 6.2375e-03 2.0328e-03 7.5594e+00 2.4525e+00 - 81 5.0964e-04 3.8040e-04 6.0523e-03 1.8125e-03 7.5290e+00 2.4525e+00 - 82 5.4942e-04 4.1023e-04 5.8574e-03 1.6212e-03 7.4993e+00 2.4525e+00 - 83 5.9159e-04 4.4185e-04 5.6532e-03 1.4552e-03 7.4702e+00 2.4525e+00 - 84 6.3606e-04 4.7519e-04 5.4403e-03 1.3112e-03 7.4419e+00 2.4525e+00 - 85 6.8269e-04 5.1015e-04 5.2195e-03 1.1863e-03 7.4144e+00 2.4524e+00 - 86 7.3129e-04 5.4658e-04 4.9919e-03 1.0781e-03 7.3880e+00 2.4524e+00 - 87 7.8148e-04 5.8445e-04 4.7587e-03 9.8433e-04 7.3626e+00 2.4524e+00 - 88 8.3234e-04 6.2418e-04 4.5208e-03 9.0282e-04 7.3382e+00 2.4524e+00 - 89 8.8427e-04 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1.8609e-03 1.4142e-03 1.2271e-04 3.5371e-04 7.0477e+00 2.4625e+00 + 195 1.8610e-03 1.4141e-03 1.2271e-04 3.5371e-04 7.0477e+00 2.4625e+00 + 196 1.8611e-03 1.4140e-03 1.2270e-04 3.5371e-04 7.0477e+00 2.4625e+00 + 197 1.8612e-03 1.4139e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00 + 198 1.8613e-03 1.4138e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00 + 199 1.8614e-03 1.4137e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00 + 200 1.8615e-03 1.4137e-03 1.2270e-04 3.5372e-04 7.0477e+00 2.4625e+00 diff --git a/ex16.out b/ex16.out index 3e9887f3..14f1f55a 100644 --- a/ex16.out +++ b/ex16.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -78,12 +79,12 @@ Initial solution 1. pH = 6.200 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 37 + Specific Conductance (µS/cm, 25°C) = 38 Density (g/cm³) = 0.99708 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89033 + Viscosity (mPa s) = 0.89038 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.852e-04 + Ionic strength (mol/kgw) = 4.851e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.825e-04 @@ -104,52 +105,54 @@ Initial solution 1. H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 7.825e-04 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 - HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54 + HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.57 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 - NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 - CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11 + MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 + NaHCO3 3.640e-08 3.641e-08 -7.439 -7.439 0.000 31.73 + CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -3.97 + KHCO3 3.902e-09 3.902e-09 -8.409 -8.409 0.000 41.03 (CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 + CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 Ca 7.800e-05 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 - CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 + CaSO4 1.108e-07 1.108e-07 -6.955 -6.955 0.000 7.50 + CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) + CaHSO4+ 4.713e-13 4.596e-13 -12.327 -12.338 -0.011 (0) Cl 1.400e-05 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) H(0) 5.636e-24 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 K 2.800e-05 - K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 - KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 + K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 + KHCO3 3.902e-09 3.902e-09 -8.409 -8.409 0.000 41.03 + KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 Mg 2.900e-05 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 - MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 - MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 + MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 + MgSO4 6.066e-08 6.067e-08 -7.217 -7.217 0.000 -7.92 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) - Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 + Mg(SO4)2-2 1.957e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Na 1.340e-04 - Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 - NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 - NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 - NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) + Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 + NaHCO3 3.640e-08 3.641e-08 -7.439 -7.439 0.000 31.73 + NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 + NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 - SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75 - CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 - MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 - NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 - KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 - HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27 - Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 - CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) + SO4-2 9.805e-06 8.873e-06 -5.009 -5.052 -0.043 15.25 + CaSO4 1.108e-07 1.108e-07 -6.955 -6.955 0.000 7.50 + MgSO4 6.066e-08 6.067e-08 -7.217 -7.217 0.000 -7.92 + NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 + KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 + HSO4- 5.582e-10 5.443e-10 -9.253 -9.264 -0.011 40.27 + Mg(SO4)2-2 1.957e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 + CaHSO4+ 4.713e-13 4.596e-13 -12.327 -12.338 -0.011 (0) Si 2.730e-04 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 @@ -159,7 +162,7 @@ Si 2.730e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.93 -9.20 -4.28 CaSO4 + Anhydrite -4.93 -9.21 -4.28 CaSO4 Aragonite -3.44 -11.78 -8.34 CaCO3 Arcanite -12.30 -14.18 -1.88 K2SO4 Calcite -3.30 -11.78 -8.48 CaCO3 @@ -167,13 +170,13 @@ Si 2.730e-04 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.87 -3.34 -1.47 CO2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 - Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O - Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O + Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O + Gypsum -4.62 -9.21 -4.58 CaSO4:2H2O H2(g) -20.45 -23.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -10.32 -8.75 1.57 NaCl - Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O - Kieserite -8.47 -9.63 -1.16 MgSO4:H2O + Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O + Kieserite -8.47 -9.64 -1.16 MgSO4:H2O Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O O2(g) -42.39 -45.28 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 @@ -206,10 +209,10 @@ Initial solution 2. pH = 6.800 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 95 + Specific Conductance (µS/cm, 25°C) = 97 Density (g/cm³) = 0.99712 Volume (L) = 1.00301 - Viscosity (mPa s) = 0.89066 + Viscosity (mPa s) = 0.89080 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.313e-03 Mass of water (kg) = 1.000e+00 @@ -231,53 +234,55 @@ Initial solution 2. OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 - HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56 + HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.58 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 - CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 - CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05 - NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 - CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 + MgHCO3+ 6.230e-07 5.982e-07 -6.206 -6.223 -0.018 5.48 + CO3-2 2.971e-07 2.532e-07 -6.527 -6.597 -0.069 -3.92 + NaHCO3 1.851e-07 1.852e-07 -6.733 -6.732 0.000 31.73 + CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + KHCO3 1.467e-08 1.467e-08 -7.834 -7.834 0.000 41.03 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 - (CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 + (CO2)2 1.706e-09 1.707e-09 -8.768 -8.768 0.000 68.87 Ca 2.600e-04 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 - CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 - CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 - CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 + CaSO4 7.878e-07 7.880e-07 -6.104 -6.103 0.000 7.50 + CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) - CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) + CaHSO4+ 8.550e-13 8.209e-13 -12.068 -12.086 -0.018 (0) Cl 3.000e-05 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) H(0) 3.555e-25 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 K 4.000e-05 - K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 - KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 + K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01 + KHCO3 1.467e-08 1.467e-08 -7.834 -7.834 0.000 41.03 + KSO4- 1.231e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 Mg 7.101e-05 Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81 - MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 - MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 + MgHCO3+ 6.230e-07 5.982e-07 -6.206 -6.223 -0.018 5.48 + MgSO4 3.168e-07 3.170e-07 -6.499 -6.499 0.000 -7.92 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0) - Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 + Mg(SO4)2-2 2.476e-11 2.116e-11 -10.606 -10.675 -0.068 -3.36 Na 2.590e-04 - Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 - NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 - NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 - NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) + Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 + NaHCO3 1.851e-07 1.852e-07 -6.733 -6.732 0.000 31.73 + NaSO4- 8.532e-08 8.198e-08 -7.069 -7.086 -0.017 -20.41 + NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81 - CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 - MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 - NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 - KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 - HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28 - Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 - CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) + SO4-2 2.380e-05 2.026e-05 -4.623 -4.693 -0.070 15.76 + CaSO4 7.878e-07 7.880e-07 -6.104 -6.103 0.000 7.50 + MgSO4 3.168e-07 3.170e-07 -6.499 -6.499 0.000 -7.92 + NaSO4- 8.532e-08 8.198e-08 -7.069 -7.086 -0.017 -20.41 + KSO4- 1.231e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 + HSO4- 3.252e-10 3.123e-10 -9.488 -9.505 -0.018 40.28 + Mg(SO4)2-2 2.476e-11 2.116e-11 -10.606 -10.675 -0.068 -3.36 + CaHSO4+ 8.550e-13 8.209e-13 -12.068 -12.086 -0.018 (0) Si 4.100e-04 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 @@ -287,9 +292,9 @@ Si 4.100e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.07 -8.35 -4.28 CaSO4 + Anhydrite -4.08 -8.35 -4.28 CaSO4 Aragonite -1.92 -10.26 -8.34 CaCO3 - Arcanite -11.64 -13.52 -1.88 K2SO4 + Arcanite -11.65 -13.53 -1.88 K2SO4 Calcite -1.78 -10.26 -8.48 CaCO3 Chalcedony 0.16 -3.39 -3.55 SiO2 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 @@ -299,9 +304,9 @@ Si 4.100e-04 Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.71 -8.14 1.57 NaCl + Halite -9.72 -8.15 1.57 NaCl Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O - Kieserite -7.75 -8.92 -1.16 MgSO4:H2O + Kieserite -7.76 -8.92 -1.16 MgSO4:H2O Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 @@ -364,7 +369,7 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) @@ -426,7 +431,7 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) - Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05) diff --git a/ex17.out b/ex17.out index 7665baae..d3673e9a 100644 --- a/ex17.out +++ b/ex17.out @@ -90,10 +90,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29775 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -138,8 +138,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -212,14 +212,14 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189938 - Density (g/cm³) = 1.27454 - Volume (L) = 1.12971 - Viscosity (mPa s) = 3.68619 + Specific Conductance (µS/cm, 25°C) = 149839 + Density (g/cm³) = 1.27237 + Volume (L) = 1.13163 + Viscosity (mPa s) = 3.75438 Activity of water = 0.678 Ionic strength (mol/kgw) = 1.111e+01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.522e-06 + Total alkalinity (eq/kg) = 7.463e-06 Total CO2 (mol/kg) = 6.950e-06 Temperature (°C) = 25.00 Electrical balance (eq) = 4.629e-02 @@ -258,8 +258,8 @@ Mg 2.354e+00 Na 2.720e+00 Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 S(6) 8.986e-01 - SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39 - HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 + SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.53 + HSO4- 2.897e-06 2.329e-06 -5.538 -5.633 -0.095 42.44 ------------------------------Saturation indices------------------------------- @@ -324,7 +324,7 @@ Solution 2: Composition during halite precipitation Input Delta Input+Delta pH 5.000e+00 + 0.000e+00 = 5.000e+00 - Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06 + Alkalinity 7.463e-06 + -1.866e-07 = 7.277e-06 Br 3.785e-02 + 9.440e-04 = 3.880e-02 C(4) 6.950e-06 + 1.737e-07 = 7.123e-06 Ca 0.000e+00 + 0.000e+00 = 0.000e+00 diff --git a/ex17b.out b/ex17b.out index eddc464d..4eec2395 100644 --- a/ex17b.out +++ b/ex17b.out @@ -92,10 +92,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29775 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -140,8 +140,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -255,10 +255,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 30482 - Density (g/cm³) = 1.01090 - Volume (L) = 1.00790 - Viscosity (mPa s) = 0.92638 + Specific Conductance (µS/cm, 25°C) = 29775 + Density (g/cm³) = 1.01091 + Volume (L) = 1.00789 + Viscosity (mPa s) = 0.92658 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -303,8 +303,8 @@ Mg 2.807e-02 Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 - HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45 + HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79 ------------------------------Saturation indices------------------------------- @@ -414,10 +414,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.848 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 73783 - Density (g/cm³) = 1.03526 + Specific Conductance (µS/cm, 25°C) = 73054 + Density (g/cm³) = 1.03527 Volume (L) = 0.35767 - Viscosity (mPa s) = 0.99317 + Viscosity (mPa s) = 0.99372 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.065e+00 Mass of water (kg) = 3.514e-01 @@ -445,7 +445,7 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 Br 1.252e-03 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39 C(4) 6.589e-04 - HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.27 + HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.28 CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59 MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09 CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43 @@ -462,8 +462,8 @@ Mg 7.987e-02 Na 7.238e-01 Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 S(6) 4.345e-02 - SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.70 - HSO4- 5.845e-09 3.572e-09 -8.233 -8.447 -0.214 41.13 + SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.50 + HSO4- 5.966e-09 3.646e-09 -8.224 -8.438 -0.214 41.13 ------------------------------Saturation indices------------------------------- @@ -573,10 +573,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.793 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 88277 - Density (g/cm³) = 1.04463 + Specific Conductance (µS/cm, 25°C) = 88022 + Density (g/cm³) = 1.04464 Volume (L) = 0.28547 - Viscosity (mPa s) = 1.02147 + Viscosity (mPa s) = 1.02215 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.340e+00 Mass of water (kg) = 2.794e-01 @@ -621,8 +621,8 @@ Mg 1.005e-01 Na 9.105e-01 Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 S(6) 5.466e-02 - SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.17 - HSO4- 6.924e-09 4.119e-09 -8.160 -8.385 -0.226 41.22 + SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.11 + HSO4- 7.066e-09 4.204e-09 -8.151 -8.376 -0.226 41.22 ------------------------------Saturation indices------------------------------- @@ -732,10 +732,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00 pH = 7.710 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 110217 - Density (g/cm³) = 1.06017 + Specific Conductance (µS/cm, 25°C) = 110997 + Density (g/cm³) = 1.06016 Volume (L) = 0.21331 - Viscosity (mPa s) = 1.07209 + Viscosity (mPa s) = 1.07296 Activity of water = 0.952 Ionic strength (mol/kgw) = 1.805e+00 Mass of water (kg) = 2.073e-01 @@ -765,7 +765,7 @@ Br 2.123e-03 C(4) 5.530e-04 HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42 MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09 - CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.21 + CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.22 CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43 Ca 2.664e-02 Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03 @@ -780,8 +780,8 @@ Mg 1.354e-01 Na 1.227e+00 Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 S(6) 7.367e-02 - SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.87 - HSO4- 8.654e-09 4.964e-09 -8.063 -8.304 -0.241 41.36 + SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 21.01 + HSO4- 8.832e-09 5.066e-09 -8.054 -8.295 -0.241 41.36 ------------------------------Saturation indices------------------------------- @@ -891,10 +891,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 pH = 7.595 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 147344 - Density (g/cm³) = 1.09024 - Volume (L) = 0.14119 - Viscosity (mPa s) = 1.18521 + Specific Conductance (µS/cm, 25°C) = 149856 + Density (g/cm³) = 1.09018 + Volume (L) = 0.14120 + Viscosity (mPa s) = 1.18635 Activity of water = 0.923 Ionic strength (mol/kgw) = 2.742e+00 Mass of water (kg) = 1.352e-01 @@ -924,7 +924,7 @@ Br 3.255e-03 C(4) 4.882e-04 HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65 MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09 - CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.92 + CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.93 CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43 Ca 3.443e-02 Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60 @@ -939,8 +939,8 @@ Mg 2.076e-01 Na 1.881e+00 Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 S(6) 1.067e-01 - SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.05 - HSO4- 1.074e-08 5.820e-09 -7.969 -8.235 -0.266 41.57 + SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.52 + HSO4- 1.096e-08 5.940e-09 -7.960 -8.226 -0.266 41.57 ------------------------------Saturation indices------------------------------- @@ -1050,10 +1050,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.573 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 161102 - Density (g/cm³) = 1.10245 - Volume (L) = 0.12316 - Viscosity (mPa s) = 1.23782 + Specific Conductance (µS/cm, 25°C) = 163778 + Density (g/cm³) = 1.10237 + Volume (L) = 0.12317 + Viscosity (mPa s) = 1.23905 Activity of water = 0.909 Ionic strength (mol/kgw) = 3.136e+00 Mass of water (kg) = 1.172e-01 @@ -1098,8 +1098,8 @@ Mg 2.396e-01 Na 2.171e+00 Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 S(6) 1.162e-01 - SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 22.49 - HSO4- 1.060e-08 5.624e-09 -7.975 -8.250 -0.275 41.65 + SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.07 + HSO4- 1.081e-08 5.739e-09 -7.966 -8.241 -0.275 41.65 ------------------------------Saturation indices------------------------------- @@ -1209,10 +1209,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 pH = 7.546 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 177871 - Density (g/cm³) = 1.11861 - Volume (L) = 0.10514 - Viscosity (mPa s) = 1.31475 + Specific Conductance (µS/cm, 25°C) = 180007 + Density (g/cm³) = 1.11850 + Volume (L) = 0.10515 + Viscosity (mPa s) = 1.31607 Activity of water = 0.890 Ionic strength (mol/kgw) = 3.673e+00 Mass of water (kg) = 9.912e-02 @@ -1240,9 +1240,9 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 Br 4.441e-03 Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 C(4) 5.058e-04 - HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.72 + HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.73 MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09 - CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.41 + CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.42 CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43 Ca 2.998e-02 Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20 @@ -1257,8 +1257,8 @@ Mg 2.832e-01 Na 2.566e+00 Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 S(6) 1.287e-01 - SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.04 - HSO4- 1.044e-08 5.390e-09 -7.981 -8.268 -0.287 41.74 + SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.77 + HSO4- 1.065e-08 5.501e-09 -7.973 -8.260 -0.287 41.74 ------------------------------Saturation indices------------------------------- @@ -1368,10 +1368,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 pH = 7.508 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198669 - Density (g/cm³) = 1.14104 - Volume (L) = 0.08715 - Viscosity (mPa s) = 1.43745 + Specific Conductance (µS/cm, 25°C) = 198384 + Density (g/cm³) = 1.14090 + Volume (L) = 0.08716 + Viscosity (mPa s) = 1.43886 Activity of water = 0.861 Ionic strength (mol/kgw) = 4.446e+00 Mass of water (kg) = 8.107e-02 @@ -1416,8 +1416,8 @@ Mg 3.463e-01 Na 3.138e+00 Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 S(6) 1.463e-01 - SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 23.76 - HSO4- 1.028e-08 5.113e-09 -7.988 -8.291 -0.303 41.85 + SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.69 + HSO4- 1.049e-08 5.218e-09 -7.979 -8.282 -0.303 41.85 ------------------------------Saturation indices------------------------------- @@ -1527,10 +1527,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 pH = 7.454 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 224762 - Density (g/cm³) = 1.17441 - Volume (L) = 0.06920 - Viscosity (mPa s) = 1.66148 + Specific Conductance (µS/cm, 25°C) = 216929 + Density (g/cm³) = 1.17419 + Volume (L) = 0.06922 + Viscosity (mPa s) = 1.66307 Activity of water = 0.811 Ionic strength (mol/kgw) = 5.663e+00 Mass of water (kg) = 6.302e-02 @@ -1575,8 +1575,8 @@ Mg 4.454e-01 Na 4.036e+00 Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 S(6) 1.742e-01 - SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 24.79 - HSO4- 1.023e-08 4.788e-09 -7.990 -8.320 -0.330 42.00 + SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 25.99 + HSO4- 1.044e-08 4.886e-09 -7.981 -8.311 -0.330 42.00 ------------------------------Saturation indices------------------------------- @@ -1686,10 +1686,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 pH = 7.359 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 249347 - Density (g/cm³) = 1.21449 - Volume (L) = 0.05087 - Viscosity (mPa s) = 2.02761 + Specific Conductance (µS/cm, 25°C) = 226117 + Density (g/cm³) = 1.21418 + Volume (L) = 0.05088 + Viscosity (mPa s) = 2.03087 Activity of water = 0.739 Ionic strength (mol/kgw) = 7.301e+00 Mass of water (kg) = 4.504e-02 @@ -1734,8 +1734,8 @@ Mg 6.232e-01 Na 5.118e+00 Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53 S(6) 1.916e-01 - SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 26.00 - HSO4- 9.651e-09 4.224e-09 -8.015 -8.374 -0.359 42.17 + SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.52 + HSO4- 9.849e-09 4.310e-09 -8.007 -8.365 -0.359 42.17 ------------------------------Saturation indices------------------------------- @@ -1845,10 +1845,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 pH = 7.364 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 236925 - Density (g/cm³) = 1.22037 - Volume (L) = 0.03049 - Viscosity (mPa s) = 2.19147 + Specific Conductance (µS/cm, 25°C) = 214023 + Density (g/cm³) = 1.21997 + Volume (L) = 0.03050 + Viscosity (mPa s) = 2.19817 Activity of water = 0.729 Ionic strength (mol/kgw) = 7.901e+00 Mass of water (kg) = 2.709e-02 @@ -1893,8 +1893,8 @@ Mg 1.036e+00 Na 4.391e+00 Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 S(6) 2.312e-01 - SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 26.41 - HSO4- 8.284e-09 4.332e-09 -8.082 -8.363 -0.281 42.22 + SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.04 + HSO4- 8.454e-09 4.421e-09 -8.073 -8.354 -0.281 42.22 ------------------------------Saturation indices------------------------------- @@ -2004,10 +2004,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.367 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231007 - Density (g/cm³) = 1.22383 - Volume (L) = 0.02540 - Viscosity (mPa s) = 2.29181 + Specific Conductance (µS/cm, 25°C) = 207654 + Density (g/cm³) = 1.22336 + Volume (L) = 0.02541 + Viscosity (mPa s) = 2.30055 Activity of water = 0.724 Ionic strength (mol/kgw) = 8.219e+00 Mass of water (kg) = 2.260e-02 @@ -2029,7 +2029,7 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.52 + OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.53 H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00 H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 Br 1.947e-02 @@ -2052,8 +2052,8 @@ Mg 1.242e+00 Na 4.043e+00 Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71 S(6) 2.554e-01 - SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 26.62 - HSO4- 7.711e-09 4.394e-09 -8.113 -8.357 -0.244 42.24 + SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 28.31 + HSO4- 7.870e-09 4.484e-09 -8.104 -8.348 -0.244 42.24 ------------------------------Saturation indices------------------------------- @@ -2139,7 +2139,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.326e-06 Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06 Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 +Glauberite -0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04 Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02 Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 @@ -2163,10 +2163,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 pH = 7.371 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 222459 - Density (g/cm³) = 1.22975 - Volume (L) = 0.02032 - Viscosity (mPa s) = 2.47250 + Specific Conductance (µS/cm, 25°C) = 197529 + Density (g/cm³) = 1.22919 + Volume (L) = 0.02033 + Viscosity (mPa s) = 2.48495 Activity of water = 0.714 Ionic strength (mol/kgw) = 8.723e+00 Mass of water (kg) = 1.810e-02 @@ -2211,8 +2211,8 @@ Mg 1.550e+00 Na 3.544e+00 Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80 S(6) 2.985e-01 - SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 26.96 - HSO4- 6.970e-09 4.496e-09 -8.157 -8.347 -0.190 42.28 + SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 28.72 + HSO4- 7.113e-09 4.588e-09 -8.148 -8.338 -0.190 42.28 ------------------------------Saturation indices------------------------------- @@ -2233,7 +2233,7 @@ S(6) 2.985e-01 Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.65 -0.15 1.50 H2O @@ -2322,10 +2322,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 pH = 7.375 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 213703 - Density (g/cm³) = 1.23728 - Volume (L) = 0.01674 - Viscosity (mPa s) = 2.71674 + Specific Conductance (µS/cm, 25°C) = 185821 + Density (g/cm³) = 1.23656 + Volume (L) = 0.01675 + Viscosity (mPa s) = 2.73450 Activity of water = 0.702 Ionic strength (mol/kgw) = 9.307e+00 Mass of water (kg) = 1.493e-02 @@ -2347,7 +2347,7 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.89 + OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.88 H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00 H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 Br 2.947e-02 @@ -2355,7 +2355,7 @@ Br 2.947e-02 C(4) 3.330e-03 MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09 HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90 - CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.52 + CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.51 CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43 Ca 7.467e-03 Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 @@ -2370,8 +2370,8 @@ Mg 1.880e+00 Na 3.045e+00 Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91 S(6) 3.561e-01 - SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 27.32 - HSO4- 6.314e-09 4.618e-09 -8.200 -8.336 -0.136 42.32 + SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 29.18 + HSO4- 6.444e-09 4.713e-09 -8.191 -8.327 -0.136 42.32 ------------------------------Saturation indices------------------------------- @@ -2457,7 +2457,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.803e-07 Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06 Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 +Glauberite -0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05 Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03 Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 @@ -2481,10 +2481,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 210567 - Density (g/cm³) = 1.24041 - Volume (L) = 0.01573 - Viscosity (mPa s) = 2.82291 + Specific Conductance (µS/cm, 25°C) = 181272 + Density (g/cm³) = 1.23961 + Volume (L) = 0.01574 + Viscosity (mPa s) = 2.84317 Activity of water = 0.697 Ionic strength (mol/kgw) = 9.534e+00 Mass of water (kg) = 1.403e-02 @@ -2493,8 +2493,8 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 - Iterations = 32 - Gamma iterations = 6 + Iterations = 9 + Gamma iterations = 3 Osmotic coefficient = 1.68139 Density of water = 0.99704 Total H = 1.557491e+00 @@ -2529,8 +2529,8 @@ Mg 2.001e+00 Na 2.871e+00 Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95 S(6) 3.809e-01 - SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 27.46 - HSO4- 6.104e-09 4.667e-09 -8.214 -8.331 -0.117 42.34 + SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 29.36 + HSO4- 6.229e-09 4.763e-09 -8.206 -8.322 -0.117 42.34 ------------------------------Saturation indices------------------------------- @@ -2551,7 +2551,7 @@ S(6) 3.809e-01 Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O @@ -2613,7 +2613,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07 -Calcite 0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 +Calcite -0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00 Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05 @@ -2640,10 +2640,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 207036 - Density (g/cm³) = 1.24421 - Volume (L) = 0.01471 - Viscosity (mPa s) = 2.95651 + Specific Conductance (µS/cm, 25°C) = 175925 + Density (g/cm³) = 1.24332 + Volume (L) = 0.01472 + Viscosity (mPa s) = 2.98015 Activity of water = 0.691 Ionic strength (mol/kgw) = 9.803e+00 Mass of water (kg) = 1.313e-02 @@ -2686,10 +2686,10 @@ Mg 2.139e+00 MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09 MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0) Na 2.680e+00 - Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 1.99 + Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 2.00 S(6) 4.118e-01 - SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 27.62 - HSO4- 5.883e-09 4.725e-09 -8.230 -8.326 -0.095 42.36 + SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 29.56 + HSO4- 6.004e-09 4.822e-09 -8.222 -8.317 -0.095 42.36 ------------------------------Saturation indices------------------------------- @@ -2703,7 +2703,7 @@ S(6) 4.118e-01 Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.01 -11.89 -10.88 Mg(OH)2 Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.14 2.28 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2 @@ -2799,10 +2799,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 202501 - Density (g/cm³) = 1.24735 - Volume (L) = 0.01368 - Viscosity (mPa s) = 3.09874 + Specific Conductance (µS/cm, 25°C) = 169804 + Density (g/cm³) = 1.24638 + Volume (L) = 0.01369 + Viscosity (mPa s) = 3.12540 Activity of water = 0.686 Ionic strength (mol/kgw) = 1.005e+01 Mass of water (kg) = 1.221e-02 @@ -2811,8 +2811,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32 - Iterations = 23 - Gamma iterations = 5 + Iterations = 9 + Gamma iterations = 3 Osmotic coefficient = 1.75312 Density of water = 0.99704 Total H = 1.355889e+00 @@ -2847,8 +2847,8 @@ Mg 2.276e+00 Na 2.509e+00 Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04 S(6) 4.419e-01 - SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 27.77 - HSO4- 5.641e-09 4.763e-09 -8.249 -8.322 -0.074 42.37 + SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 29.75 + HSO4- 5.757e-09 4.861e-09 -8.240 -8.313 -0.074 42.37 ------------------------------Saturation indices------------------------------- @@ -2935,7 +2935,7 @@ Calcite 0.00 -8.41 -8.41 3.121e-04 3.058e-04 -6.308e-06 Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04 -Gypsum 0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 +Gypsum -0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03 Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 @@ -2958,10 +2958,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 196990 - Density (g/cm³) = 1.25038 - Volume (L) = 0.01263 - Viscosity (mPa s) = 3.26247 + Specific Conductance (µS/cm, 25°C) = 162768 + Density (g/cm³) = 1.24930 + Volume (L) = 0.01264 + Viscosity (mPa s) = 3.29229 Activity of water = 0.680 Ionic strength (mol/kgw) = 1.029e+01 Mass of water (kg) = 1.130e-02 @@ -3006,8 +3006,8 @@ Mg 2.423e+00 Na 2.341e+00 Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08 S(6) 4.744e-01 - SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 27.91 - HSO4- 5.377e-09 4.790e-09 -8.269 -8.320 -0.050 42.39 + SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 29.93 + HSO4- 5.488e-09 4.888e-09 -8.261 -8.311 -0.050 42.39 ------------------------------Saturation indices------------------------------- @@ -3030,7 +3030,7 @@ S(6) 4.744e-01 Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite 0.00 1.58 1.58 NaCl Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O @@ -3093,7 +3093,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.369e-07 Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06 Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 +Glauberite 0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05 Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 @@ -3117,10 +3117,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 193305 - Density (g/cm³) = 1.25269 - Volume (L) = 0.01200 - Viscosity (mPa s) = 3.38595 + Specific Conductance (µS/cm, 25°C) = 157939 + Density (g/cm³) = 1.25155 + Volume (L) = 0.01201 + Viscosity (mPa s) = 3.41850 Activity of water = 0.676 Ionic strength (mol/kgw) = 1.047e+01 Mass of water (kg) = 1.075e-02 @@ -3165,8 +3165,8 @@ Mg 2.524e+00 Na 2.227e+00 Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11 S(6) 4.989e-01 - SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 28.02 - HSO4- 5.210e-09 4.811e-09 -8.283 -8.318 -0.035 42.40 + SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 30.06 + HSO4- 5.318e-09 4.910e-09 -8.274 -8.309 -0.035 42.40 ------------------------------Saturation indices------------------------------- @@ -3187,7 +3187,7 @@ S(6) 4.989e-01 Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O @@ -3252,12 +3252,12 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.978e-07 Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06 Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 +Glauberite 0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 +Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 -----------------------------Solution composition------------------------------ @@ -3276,10 +3276,10 @@ Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 189287 - Density (g/cm³) = 1.25552 - Volume (L) = 0.01138 - Viscosity (mPa s) = 3.53535 + Specific Conductance (µS/cm, 25°C) = 152554 + Density (g/cm³) = 1.25429 + Volume (L) = 0.01139 + Viscosity (mPa s) = 3.57162 Activity of water = 0.672 Ionic strength (mol/kgw) = 1.068e+01 Mass of water (kg) = 1.020e-02 @@ -3324,8 +3324,8 @@ Mg 2.638e+00 Na 2.104e+00 Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15 S(6) 5.286e-01 - SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 28.14 - HSO4- 5.038e-09 4.837e-09 -8.298 -8.315 -0.018 42.41 + SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 30.21 + HSO4- 5.141e-09 4.936e-09 -8.289 -8.307 -0.018 42.41 ------------------------------Saturation indices------------------------------- @@ -3346,7 +3346,7 @@ S(6) 5.286e-01 Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.17 1.50 H2O @@ -3369,7 +3369,7 @@ S(6) 5.286e-01 Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.73 0.17 0.90 KCl @@ -3411,7 +3411,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07 Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 +Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 @@ -3435,10 +3435,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 185142 - Density (g/cm³) = 1.25892 - Volume (L) = 0.01080 - Viscosity (mPa s) = 3.70710 + Specific Conductance (µS/cm, 25°C) = 146876 + Density (g/cm³) = 1.25755 + Volume (L) = 0.01081 + Viscosity (mPa s) = 3.74839 Activity of water = 0.667 Ionic strength (mol/kgw) = 1.091e+01 Mass of water (kg) = 9.689e-03 @@ -3447,7 +3447,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 - Iterations = 13 + Iterations = 11 Gamma iterations = 4 Osmotic coefficient = 1.89560 Density of water = 0.99704 @@ -3460,7 +3460,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.86 + OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.87 H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00 H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 Br 4.542e-02 @@ -3468,23 +3468,23 @@ Br 4.542e-02 C(4) 9.222e-03 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14 - CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.21 + CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.22 CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43 Ca 4.617e-03 - Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.43 + Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.42 Cl 6.294e+00 Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69 K 2.293e-01 - K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.24 + K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.25 Mg 2.756e+00 - Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.68 + Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.67 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0) Na 1.983e+00 Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18 S(6) 5.653e-01 - SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 28.27 - HSO4- 4.875e-09 4.864e-09 -8.312 -8.313 -0.001 42.42 + SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 30.38 + HSO4- 4.975e-09 4.964e-09 -8.303 -8.304 -0.001 42.42 ------------------------------Saturation indices------------------------------- @@ -3505,7 +3505,7 @@ S(6) 5.653e-01 Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O @@ -3570,7 +3570,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07 Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 +Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 @@ -3594,10 +3594,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 180044 - Density (g/cm³) = 1.26371 - Volume (L) = 0.01018 - Viscosity (mPa s) = 3.94431 + Specific Conductance (µS/cm, 25°C) = 139761 + Density (g/cm³) = 1.26219 + Volume (L) = 0.01020 + Viscosity (mPa s) = 3.99402 Activity of water = 0.660 Ionic strength (mol/kgw) = 1.122e+01 Mass of water (kg) = 9.142e-03 @@ -3619,7 +3619,7 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.24 + OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.25 H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00 H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07 Br 4.814e-02 @@ -3642,8 +3642,8 @@ Mg 2.900e+00 Na 1.845e+00 Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24 S(6) 6.200e-01 - SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 28.44 - HSO4- 4.695e-09 4.896e-09 -8.328 -8.310 0.018 42.44 + SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 30.60 + HSO4- 4.791e-09 4.997e-09 -8.320 -8.301 0.018 42.44 ------------------------------Saturation indices------------------------------- @@ -3664,7 +3664,7 @@ S(6) 6.200e-01 Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O @@ -3753,10 +3753,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04 pH = 7.394 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 174324 - Density (g/cm³) = 1.26978 - Volume (L) = 0.00957 - Viscosity (mPa s) = 4.24936 + Specific Conductance (µS/cm, 25°C) = 131643 + Density (g/cm³) = 1.26804 + Volume (L) = 0.00958 + Viscosity (mPa s) = 4.31212 Activity of water = 0.652 Ionic strength (mol/kgw) = 1.158e+01 Mass of water (kg) = 8.595e-03 @@ -3785,7 +3785,7 @@ Br 5.121e-02 Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54 C(4) 1.410e-02 MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09 - HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.64 + HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.65 CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91 CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43 Ca 3.676e-03 @@ -3801,8 +3801,8 @@ Mg 3.063e+00 Na 1.697e+00 Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30 S(6) 6.901e-01 - SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 28.65 - HSO4- 4.512e-09 4.934e-09 -8.346 -8.307 0.039 42.46 + SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 30.86 + HSO4- 4.605e-09 5.036e-09 -8.337 -8.298 0.039 42.46 ------------------------------Saturation indices------------------------------- diff --git a/ex18.out b/ex18.out index e92ed683..8c1a47c5 100644 --- a/ex18.out +++ b/ex18.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -117,12 +118,12 @@ Initial solution 1. Recharge number 3 pH = 7.550 pe = 0.000 - Specific Conductance (µS/cm, 10°C) = 271 + Specific Conductance (µS/cm, 10°C) = 277 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 - Viscosity (mPa s) = 1.31276 + Viscosity (mPa s) = 1.31356 Activity of water = 1.000 - Ionic strength (mol/kgw) = 6.543e-03 + Ionic strength (mol/kgw) = 6.542e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.016e-03 Total CO2 (mol/kg) = 4.300e-03 @@ -142,16 +143,17 @@ Initial solution 1. Recharge number 3 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87 + HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.89 CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 - CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29 + CO3-2 5.765e-06 4.167e-06 -5.239 -5.380 -0.141 -6.10 CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) - NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 + NaHCO3 3.675e-08 3.686e-08 -7.435 -7.433 0.001 31.86 + KHCO3 2.291e-08 2.291e-08 -7.640 -7.640 0.000 40.92 (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 Ca 1.200e-03 Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31 @@ -168,42 +170,43 @@ Fe(2) 1.000e-06 Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) - FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 + FeSO4 6.844e-09 6.855e-09 -8.165 -8.164 0.001 39.09 FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) - FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) + FeHSO4+ 1.357e-15 1.249e-15 -14.867 -14.904 -0.036 (0) Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0) H(0) 1.316e-18 H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 K 2.000e-05 - K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 - KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 + K+ 1.995e-05 1.833e-05 -4.700 -4.737 -0.037 8.43 + KSO4- 2.828e-08 2.615e-08 -7.548 -7.582 -0.034 12.38 + KHCO3 2.291e-08 2.291e-08 -7.640 -7.640 0.000 40.92 Mg 1.010e-03 Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 - MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 + MgSO4 1.203e-05 1.206e-05 -4.920 -4.919 0.001 -14.55 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0) - Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 + Mg(SO4)2-2 7.109e-09 5.202e-09 -8.148 -8.284 -0.136 1.52 Na 2.000e-05 - Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42 - NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 - NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 - NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0) + Na+ 1.994e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42 + NaHCO3 3.675e-08 3.686e-08 -7.435 -7.433 0.001 31.86 + NaSO4- 2.687e-08 2.478e-08 -7.571 -7.606 -0.035 -19.98 + NaOH 1.896e-22 1.899e-22 -21.722 -21.721 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 - SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93 + SO4-2 1.351e-04 9.732e-05 -3.869 -4.012 -0.143 14.48 CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 - MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 - NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 - KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 - Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 - FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 - HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92 + MgSO4 1.203e-05 1.206e-05 -4.920 -4.919 0.001 -14.55 + KSO4- 2.828e-08 2.615e-08 -7.548 -7.582 -0.034 12.38 + NaSO4- 2.687e-08 2.478e-08 -7.571 -7.606 -0.035 -19.98 + Mg(SO4)2-2 7.109e-09 5.202e-09 -8.148 -8.284 -0.136 1.52 + FeSO4 6.844e-09 6.855e-09 -8.165 -8.164 0.001 39.09 + HSO4- 2.131e-10 1.960e-10 -9.671 -9.708 -0.036 38.92 CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) - FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) + FeHSO4+ 1.357e-15 1.249e-15 -14.867 -14.904 -0.036 (0) ------------------------------Saturation indices------------------------------- @@ -211,7 +214,7 @@ S(6) 1.600e-04 Anhydrite -2.97 -7.09 -4.12 CaSO4 Aragonite -0.20 -8.46 -8.25 CaCO3 - Arcanite -11.37 -13.48 -2.11 K2SO4 + Arcanite -11.37 -13.49 -2.11 K2SO4 Calcite -0.06 -8.46 -8.40 CaCO3 CH2O -33.73 -33.73 0.00 CH2O CO2(g) -2.26 -3.53 -1.27 CO2 @@ -228,7 +231,7 @@ S(6) 1.600e-04 O2(g) -58.39 -61.15 -2.76 O2 Siderite -0.86 -11.66 -10.79 FeCO3 Sylvite -9.47 -9.47 0.00 KCl - Thenardite -13.25 -13.48 -0.23 Na2SO4 + Thenardite -13.26 -13.48 -0.23 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -253,18 +256,18 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (µS/cm, 63°C) = 9924 - Density (g/cm³) = 0.98525 - Volume (L) = 1.01937 - Viscosity (mPa s) = 0.45381 + Specific Conductance (µS/cm, 63°C) = 10510 + Density (g/cm³) = 0.98523 + Volume (L) = 1.01939 + Viscosity (mPa s) = 0.45611 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.390e-02 + Ionic strength (mol/kgw) = 7.104e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.286e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (°C) = 63.00 Electrical balance (eq) = 3.215e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.23 Iterations = 8 (16 overall) Total H = 1.110179e+02 Total O = 5.560451e+01 @@ -273,118 +276,120 @@ Initial solution 2. Mysse Redox couple pe Eh (volts) - S(-2)/S(6) -3.6464 -0.2432 + S(-2)/S(6) -3.6540 -0.2437 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 - H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63 + H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07 - CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36 - CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 - NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 - MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 - CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 - CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45 - MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 - (CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72 - FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) - FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) + HCO3- 4.595e-03 3.660e-03 -2.338 -2.436 -0.099 25.86 + CO2 1.753e-03 1.772e-03 -2.756 -2.751 0.005 36.36 + CaHCO3+ 2.484e-04 1.994e-04 -3.605 -3.700 -0.095 10.66 + NaHCO3 1.852e-04 1.914e-04 -3.732 -3.718 0.014 31.20 + MgHCO3+ 6.121e-05 4.775e-05 -4.213 -4.321 -0.108 6.10 + CaCO3 1.668e-05 1.695e-05 -4.778 -4.771 0.007 -14.51 + KHCO3 5.118e-06 5.126e-06 -5.291 -5.290 0.001 41.50 + CO3-2 2.699e-06 1.086e-06 -5.569 -5.964 -0.395 -2.58 + MgCO3 1.518e-06 1.543e-06 -5.819 -5.812 0.007 -17.09 + (CO2)2 1.559e-07 1.584e-07 -6.807 -6.800 0.007 72.72 + FeHCO3+ 1.158e-08 9.117e-09 -7.936 -8.040 -0.104 (0) + FeCO3 6.385e-10 6.490e-10 -9.195 -9.188 0.007 (0) Ca 1.128e-02 - Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56 - CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 - CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 - CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 - CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) - CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0) + Ca+2 7.843e-03 3.171e-03 -2.106 -2.499 -0.393 -17.58 + CaSO4 3.172e-03 3.224e-03 -2.499 -2.492 0.007 8.42 + CaHCO3+ 2.484e-04 1.994e-04 -3.605 -3.700 -0.095 10.66 + CaCO3 1.668e-05 1.695e-05 -4.778 -4.771 0.007 -14.51 + CaHSO4+ 1.310e-08 1.031e-08 -7.883 -7.987 -0.104 (0) + CaOH+ 2.719e-09 2.141e-09 -8.566 -8.669 -0.104 (0) Cl 1.785e-02 - Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 - HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0) - FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) + Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29 + HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0) + FeCl+ 6.060e-10 4.771e-10 -9.218 -9.321 -0.104 (0) Fe(2) 4.000e-07 - Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) - Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94 - FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 - FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) - Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) - FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) - FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) - FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0) - Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0) - FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) - Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0) -H(0) 1.177e-09 - H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58 + Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) + Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95 + FeSO4 3.584e-08 3.643e-08 -7.446 -7.439 0.007 -6.81 + FeHCO3+ 1.158e-08 9.117e-09 -7.936 -8.040 -0.104 (0) + Fe(HS)3- 4.609e-09 3.628e-09 -8.336 -8.440 -0.104 (0) + FeCO3 6.385e-10 6.490e-10 -9.195 -9.188 0.007 (0) + FeCl+ 6.060e-10 4.771e-10 -9.218 -9.321 -0.104 (0) + FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0) + Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0) + FeHSO4+ 1.029e-13 8.100e-14 -12.988 -13.092 -0.104 (0) + Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0) +H(0) 1.219e-09 + H2 6.097e-10 6.198e-10 -9.215 -9.208 0.007 28.58 K 2.540e-03 - K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02 - KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 + K+ 2.340e-03 1.814e-03 -2.631 -2.741 -0.111 10.01 + KSO4- 1.954e-04 1.605e-04 -3.709 -3.794 -0.085 15.45 + KHCO3 5.118e-06 5.126e-06 -5.291 -5.290 0.001 41.50 Mg 4.540e-03 - MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 - Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47 - MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 - Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 - MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 - MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0) + MgSO4 2.446e-03 2.527e-03 -2.612 -2.597 0.014 -0.04 + Mg+2 1.986e-03 8.303e-04 -2.702 -3.081 -0.379 -22.49 + MgHCO3+ 6.121e-05 4.775e-05 -4.213 -4.321 -0.108 6.10 + Mg(SO4)2-2 4.582e-05 2.013e-05 -4.339 -4.696 -0.357 26.89 + MgCO3 1.518e-06 1.543e-06 -5.819 -5.812 0.007 -17.09 + MgOH+ 3.185e-07 2.573e-07 -6.497 -6.590 -0.093 (0) Na 3.189e-02 - Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10 - NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 - NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 - NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0) + Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 + NaSO4- 2.598e-03 2.072e-03 -2.585 -2.684 -0.098 -3.67 + NaHCO3 1.852e-04 1.914e-04 -3.732 -3.718 0.014 31.20 + NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51 + O2 0.000e+00 0.000e+00 -63.096 -63.089 0.007 32.51 S(-2) 2.600e-04 - HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 - H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59 - Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) - Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) - S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) - (H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88 + HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38 + H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59 + Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) + Fe(HS)3- 4.609e-09 3.628e-09 -8.336 -8.440 -0.104 (0) + S-2 1.440e-09 5.667e-10 -8.842 -9.247 -0.405 (0) + (H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88 S(6) 1.986e-02 - SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79 - CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 - MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 - NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 - Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 - KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 - HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70 - FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 - CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) - FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) + SO4-2 1.136e-02 4.441e-03 -1.945 -2.353 -0.408 23.91 + CaSO4 3.172e-03 3.224e-03 -2.499 -2.492 0.007 8.42 + NaSO4- 2.598e-03 2.072e-03 -2.585 -2.684 -0.098 -3.67 + MgSO4 2.446e-03 2.527e-03 -2.612 -2.597 0.014 -0.04 + KSO4- 1.954e-04 1.605e-04 -3.709 -3.794 -0.085 15.45 + Mg(SO4)2-2 4.582e-05 2.013e-05 -4.339 -4.696 -0.357 26.89 + HSO4- 3.436e-07 2.705e-07 -6.464 -6.568 -0.104 41.70 + FeSO4 3.584e-08 3.643e-08 -7.446 -7.439 0.007 -6.81 + CaHSO4+ 1.310e-08 1.031e-08 -7.883 -7.987 -0.104 (0) + FeHSO4+ 1.029e-13 8.100e-14 -12.988 -13.092 -0.104 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite -0.07 -4.81 -4.75 CaSO4 - Aragonite 0.19 -8.48 -8.67 CaCO3 - Arcanite -6.17 -7.72 -1.55 K2SO4 - Calcite 0.44 -8.48 -8.92 CaCO3 - CH2O -14.60 -14.60 0.00 CH2O + Anhydrite -0.11 -4.85 -4.75 CaSO4 + Aragonite 0.21 -8.46 -8.67 CaCO3 + Arcanite -6.28 -7.84 -1.55 K2SO4 + Calcite 0.46 -8.46 -8.92 CaCO3 + CH2O -14.57 -14.57 0.00 CH2O CO2(g) -0.95 -2.75 -1.80 CO2 - Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2 - Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O - FeS(ppt) -1.03 -4.94 -3.92 FeS - Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O - H2(g) -6.08 -9.22 -3.14 H2 + Dolomite 0.55 -17.51 -18.06 CaMg(CO3)2 + Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O + FeS(ppt) -1.02 -4.93 -3.92 FeS + Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O + H2(g) -6.07 -9.21 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.63 -10.55 -7.92 H2S - Halite -5.06 -3.47 1.60 NaCl - Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O - Kieserite -4.09 -5.41 -1.32 MgSO4:H2O - Mackinawite -0.29 -4.94 -4.65 FeS - Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O - Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O - O2(g) -59.99 -63.06 -3.07 O2 - Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.48 -13.57 -11.10 FeCO3 - Sulfur -2.11 1.98 4.09 S - Sylvite -4.57 -4.57 0.00 KCl - Thenardite -5.02 -5.51 -0.49 Na2SO4 + Halite -5.09 -3.50 1.60 NaCl + Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O + Kieserite -4.11 -5.43 -1.32 MgSO4:H2O + Mackinawite -0.29 -4.93 -4.65 FeS + Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O + Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O + O2(g) -60.02 -63.09 -3.07 O2 + Pyrite 7.97 -9.57 -17.54 FeS2 + Siderite -2.47 -13.57 -11.10 FeCO3 + Sulfur -2.13 1.97 4.09 S + Sylvite -4.60 -4.60 0.00 KCl + Thenardite -5.14 -5.63 -0.49 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -430,7 +435,7 @@ Solution 2: Mysse Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 + H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Na 3.189e-02 + -1.229e-03 = 3.066e-02 @@ -446,8 +451,8 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.715702 = 12.7843 - 13C CH2O -25 + 3.93546 = -21.0645 + 34S Anhydrite 13.5 + -0.715402 = 12.7846 + 13C CH2O -25 + 3.93324 = -21.0668 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum @@ -455,24 +460,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49) - Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44) - Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07) + Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.55) + Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.46) + Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.11) CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , ) - Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , ) - Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , ) - MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) + Goethite 9.866e-04 5.145e-04 1.418e-03 FeOOH ( , ) + Pyrite -9.872e-04 -1.417e-03 -5.162e-04 FeS2 ( , ) + MgX2 -7.666e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Redox mole transfers: - Fe(3) 9.867e-04 - H(0) -1.177e-09 - S(-2) -2.235e-03 + Fe(3) 9.866e-04 + H(0) -1.219e-09 + S(-2) -2.234e-03 -Sum of residuals (epsilons in documentation): 2.313e+00 -Sum of delta/uncertainty limit: 4.445e+00 +Sum of residuals (epsilons in documentation): 2.312e+00 +Sum of delta/uncertainty limit: 4.444e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -509,12 +514,12 @@ Solution 2: Mysse pH 6.610e+00 + 0.000e+00 = 6.610e+00 Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -3.426e-04 = 6.527e-03 + C(4) 6.870e-03 + -3.424e-04 = 6.528e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 + H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Na 3.189e-02 + -1.229e-03 = 3.066e-02 @@ -530,7 +535,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.146069 = 13.3539 + 34S Anhydrite 13.5 + -0.146098 = 13.3539 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 @@ -539,23 +544,23 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49) - Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44) - Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07) - CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , ) - Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , ) - Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , ) - Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) + Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.55) + Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.46) + Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.11) + CH2O 3.488e-03 2.482e-03 4.302e-03 CH2O ( , ) + Goethite 7.909e-04 5.145e-04 1.016e-03 FeOOH ( , ) + Pyrite -7.915e-04 -1.015e-03 -5.162e-04 FeS2 ( , ) + Ca.75Mg.25X2 -7.666e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Redox mole transfers: Fe(3) 7.909e-04 - H(0) -1.177e-09 + H(0) -1.219e-09 S(-2) -1.843e-03 -Sum of residuals (epsilons in documentation): 3.321e+00 +Sum of residuals (epsilons in documentation): 3.320e+00 Sum of delta/uncertainty limit: 7.370e+00 Maximum fractional error in element concentration: 5.000e-02 diff --git a/ex19.out b/ex19.out index 32b57c60..5fd0dfb7 100644 --- a/ex19.out +++ b/ex19.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ diff --git a/ex19b.out b/ex19b.out index effb8a87..6549cfff 100644 --- a/ex19b.out +++ b/ex19b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ diff --git a/ex2.out b/ex2.out index ef3ccc3c..60e613ad 100644 --- a/ex2.out +++ b/ex2.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -136,10 +137,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 pH = 7.066 Charge balance pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2269 - Density (g/cm³) = 0.99907 - Volume (L) = 0.96736 - Viscosity (mPa s) = 0.89989 + Specific Conductance (µS/cm, 25°C) = 2485 + Density (g/cm³) = 0.99901 + Volume (L) = 0.96742 + Viscosity (mPa s) = 0.89855 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.174e-02 Mass of water (kg) = 9.645e-01 @@ -164,17 +165,17 @@ Ca 1.505e-02 CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0) CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) -H(0) 3.354e-39 - H2 1.677e-39 1.693e-39 -38.776 -38.771 0.004 28.61 -O(0) 2.879e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.40 +H(0) 3.347e-39 + H2 1.674e-39 1.690e-39 -38.776 -38.772 0.004 28.61 +O(0) 2.889e-15 + O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.112 -118.196 -0.084 20.77 - H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 36.27 - S-2 0.000e+00 0.000e+00 -123.736 -124.048 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -237.923 -237.919 0.004 30.09 + HS- 0.000e+00 0.000e+00 -118.115 -118.199 -0.084 20.77 + H2S 0.000e+00 0.000e+00 -118.328 -118.324 0.004 36.27 + S-2 0.000e+00 0.000e+00 -123.739 -124.051 -0.312 (0) + (H2S)2 0.000e+00 0.000e+00 -237.929 -237.925 0.004 30.09 S(6) 1.505e-02 - SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.44 + SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 21.14 CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) @@ -187,8 +188,8 @@ S(6) 1.505e-02 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -35.67 -38.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -117.33 -125.26 -7.94 H2S - O2(g) -11.95 -14.84 -2.89 O2 + H2S(g) -117.33 -125.27 -7.94 H2S + O2(g) -11.94 -14.84 -2.89 O2 Sulfur -87.58 -82.70 4.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -219,10 +220,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.052 Charge balance pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 26°C) = 2320 - Density (g/cm³) = 0.99882 - Volume (L) = 0.96762 - Viscosity (mPa s) = 0.87981 + Specific Conductance (µS/cm, 26°C) = 2545 + Density (g/cm³) = 0.99876 + Volume (L) = 0.96768 + Viscosity (mPa s) = 0.87847 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.180e-02 Mass of water (kg) = 9.645e-01 @@ -257,7 +258,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -236.857 -236.853 0.004 30.05 S(6) 1.509e-02 - SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.57 + SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 21.26 CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) @@ -302,10 +303,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.039 Charge balance pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 27°C) = 2370 - Density (g/cm³) = 0.99855 - Volume (L) = 0.96789 - Viscosity (mPa s) = 0.86044 + Specific Conductance (µS/cm, 27°C) = 2606 + Density (g/cm³) = 0.99849 + Volume (L) = 0.96794 + Viscosity (mPa s) = 0.85909 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.185e-02 Mass of water (kg) = 9.645e-01 @@ -340,7 +341,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -122.649 -122.963 -0.313 (0) (H2S)2 0.000e+00 0.000e+00 -235.792 -235.787 0.004 30.00 S(6) 1.514e-02 - SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.69 + SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 21.37 CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) @@ -385,10 +386,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 pH = 7.025 Charge balance pe = 10.539 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 28°C) = 2420 - Density (g/cm³) = 0.99827 - Volume (L) = 0.96816 - Viscosity (mPa s) = 0.84175 + Specific Conductance (µS/cm, 28°C) = 2667 + Density (g/cm³) = 0.99821 + Volume (L) = 0.96822 + Viscosity (mPa s) = 0.84040 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.189e-02 Mass of water (kg) = 9.645e-01 @@ -413,17 +414,17 @@ Ca 1.518e-02 CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0) CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) -H(0) 1.013e-38 - H2 5.063e-39 5.112e-39 -38.296 -38.291 0.004 28.60 -O(0) 2.870e-15 - O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63 +H(0) 1.011e-38 + H2 5.056e-39 5.105e-39 -38.296 -38.292 0.004 28.60 +O(0) 2.877e-15 + O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 30.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89 - H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 36.98 - S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0) - (H2S)2 0.000e+00 0.000e+00 -234.741 -234.737 0.004 29.96 + HS- 0.000e+00 0.000e+00 -116.541 -116.626 -0.085 20.89 + H2S 0.000e+00 0.000e+00 -116.752 -116.748 0.004 36.98 + S-2 0.000e+00 0.000e+00 -122.116 -122.430 -0.314 (0) + (H2S)2 0.000e+00 0.000e+00 -234.746 -234.742 0.004 29.96 S(6) 1.518e-02 - SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.80 + SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 21.48 CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) @@ -437,7 +438,7 @@ S(6) 1.518e-02 H2(g) -35.18 -38.29 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O H2S(g) -115.72 -123.65 -7.93 H2S - O2(g) -11.93 -14.84 -2.91 O2 + O2(g) -11.92 -14.84 -2.91 O2 Sulfur -86.43 -81.62 4.81 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -468,10 +469,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 7.012 Charge balance pe = 10.472 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 29°C) = 2470 - Density (g/cm³) = 0.99799 - Volume (L) = 0.96844 - Viscosity (mPa s) = 0.82371 + Specific Conductance (µS/cm, 29°C) = 2727 + Density (g/cm³) = 0.99793 + Volume (L) = 0.96850 + Viscosity (mPa s) = 0.82236 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.193e-02 Mass of water (kg) = 9.645e-01 @@ -496,17 +497,17 @@ Ca 1.522e-02 CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0) CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) -H(0) 1.451e-38 - H2 7.256e-39 7.326e-39 -38.139 -38.135 0.004 28.60 -O(0) 2.887e-15 - O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 30.70 +H(0) 1.452e-38 + H2 7.258e-39 7.329e-39 -38.139 -38.135 0.004 28.60 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.70 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.028 -116.113 -0.085 20.93 - H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.21 - S-2 0.000e+00 0.000e+00 -121.587 -121.901 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -233.707 -233.703 0.004 29.91 + HS- 0.000e+00 0.000e+00 -116.027 -116.112 -0.085 20.93 + H2S 0.000e+00 0.000e+00 -116.237 -116.233 0.004 37.21 + S-2 0.000e+00 0.000e+00 -121.586 -121.901 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -233.706 -233.702 0.004 29.91 S(6) 1.522e-02 - SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.91 + SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 21.58 CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) @@ -517,11 +518,11 @@ S(6) 1.522e-02 Anhydrite -0.26 -4.58 -4.32 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.03 -38.14 -3.11 H2 + H2(g) -35.03 -38.13 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O H2S(g) -115.20 -123.12 -7.93 H2S O2(g) -11.92 -14.84 -2.92 O2 - Sulfur -86.06 -81.27 4.79 S + Sulfur -86.05 -81.27 4.79 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -551,10 +552,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.999 Charge balance pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 30°C) = 2521 - Density (g/cm³) = 0.99769 - Volume (L) = 0.96874 - Viscosity (mPa s) = 0.80628 + Specific Conductance (µS/cm, 30°C) = 2788 + Density (g/cm³) = 0.99763 + Volume (L) = 0.96879 + Viscosity (mPa s) = 0.80493 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.196e-02 Mass of water (kg) = 9.645e-01 @@ -579,17 +580,17 @@ Ca 1.526e-02 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) -H(0) 2.086e-38 - H2 1.043e-38 1.053e-38 -37.982 -37.977 0.004 28.60 -O(0) 2.873e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.77 +H(0) 2.087e-38 + H2 1.044e-38 1.054e-38 -37.981 -37.977 0.004 28.60 +O(0) 2.871e-15 + O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.511 -115.596 -0.085 20.97 + HS- 0.000e+00 0.000e+00 -115.510 -115.595 -0.085 20.97 H2S 0.000e+00 0.000e+00 -115.719 -115.715 0.004 37.42 - S-2 0.000e+00 0.000e+00 -121.054 -121.369 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -232.660 -232.656 0.004 29.87 + S-2 0.000e+00 0.000e+00 -121.053 -121.368 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -232.659 -232.655 0.004 29.87 S(6) 1.526e-02 - SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 16.01 + SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 21.68 CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) @@ -634,10 +635,10 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 pH = 6.986 Charge balance pe = 10.338 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 31°C) = 2571 - Density (g/cm³) = 0.99739 - Volume (L) = 0.96904 - Viscosity (mPa s) = 0.78944 + Specific Conductance (µS/cm, 31°C) = 2849 + Density (g/cm³) = 0.99733 + Volume (L) = 0.96909 + Viscosity (mPa s) = 0.78810 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.198e-02 Mass of water (kg) = 9.645e-01 @@ -662,17 +663,17 @@ Ca 1.529e-02 CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0) CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) -H(0) 2.976e-38 - H2 1.488e-38 1.503e-38 -37.827 -37.823 0.004 28.60 -O(0) 2.890e-15 - O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.84 +H(0) 2.975e-38 + H2 1.488e-38 1.502e-38 -37.827 -37.823 0.004 28.60 +O(0) 2.892e-15 + O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 30.84 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00 - H2S 0.000e+00 0.000e+00 -115.214 -115.210 0.004 37.64 - S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0) - (H2S)2 0.000e+00 0.000e+00 -231.640 -231.635 0.004 29.82 + H2S 0.000e+00 0.000e+00 -115.215 -115.210 0.004 37.64 + S-2 0.000e+00 0.000e+00 -120.534 -120.850 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -231.641 -231.636 0.004 29.82 S(6) 1.529e-02 - SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 16.11 + SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 21.77 CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) @@ -717,10 +718,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.973 Charge balance pe = 10.271 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 32°C) = 2620 - Density (g/cm³) = 0.99708 - Volume (L) = 0.96935 - Viscosity (mPa s) = 0.77316 + Specific Conductance (µS/cm, 32°C) = 2910 + Density (g/cm³) = 0.99702 + Volume (L) = 0.96940 + Viscosity (mPa s) = 0.77182 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -755,7 +756,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0) (H2S)2 0.000e+00 0.000e+00 -230.605 -230.601 0.004 29.78 S(6) 1.532e-02 - SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 16.19 + SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 21.85 CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) @@ -800,10 +801,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.960 Charge balance pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 33°C) = 2670 - Density (g/cm³) = 0.99675 - Volume (L) = 0.96966 - Viscosity (mPa s) = 0.75742 + Specific Conductance (µS/cm, 33°C) = 2971 + Density (g/cm³) = 0.99669 + Volume (L) = 0.96972 + Viscosity (mPa s) = 0.75608 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -838,7 +839,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0) (H2S)2 0.000e+00 0.000e+00 -229.596 -229.592 0.004 29.73 S(6) 1.534e-02 - SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.27 + SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 21.92 CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) @@ -882,11 +883,11 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.947 Charge balance - pe = 10.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 34°C) = 2720 - Density (g/cm³) = 0.99642 - Volume (L) = 0.96999 - Viscosity (mPa s) = 0.74219 + pe = 10.139 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 34°C) = 3031 + Density (g/cm³) = 0.99636 + Volume (L) = 0.97005 + Viscosity (mPa s) = 0.74085 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -911,17 +912,17 @@ Ca 1.537e-02 CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0) CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) -H(0) 8.610e-38 - H2 4.305e-38 4.347e-38 -37.366 -37.362 0.004 28.60 -O(0) 2.881e-15 - O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 31.04 +H(0) 8.628e-38 + H2 4.314e-38 4.356e-38 -37.365 -37.361 0.004 28.60 +O(0) 2.869e-15 + O2 1.434e-15 1.448e-15 -14.843 -14.839 0.004 31.04 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.496 -113.582 -0.086 21.10 - H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 38.25 - S-2 0.000e+00 0.000e+00 -118.976 -119.293 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -228.581 -228.577 0.004 29.68 + HS- 0.000e+00 0.000e+00 -113.493 -113.579 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.696 -113.692 0.004 38.25 + S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -228.574 -228.570 0.004 29.68 S(6) 1.537e-02 - SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.35 + SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 21.99 CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) @@ -934,7 +935,7 @@ S(6) 1.537e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -34.24 -37.36 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.61 -120.53 -7.92 H2S + H2S(g) -112.60 -120.53 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 Sulfur -84.20 -79.52 4.68 S @@ -966,10 +967,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 pH = 6.935 Charge balance pe = 10.074 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 35°C) = 2769 - Density (g/cm³) = 0.99608 - Volume (L) = 0.97032 - Viscosity (mPa s) = 0.72744 + Specific Conductance (µS/cm, 35°C) = 3092 + Density (g/cm³) = 0.99603 + Volume (L) = 0.97038 + Viscosity (mPa s) = 0.72612 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -995,16 +996,16 @@ Ca 1.539e-02 CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0) CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) H(0) 1.222e-37 - H2 6.109e-38 6.168e-38 -37.214 -37.210 0.004 28.60 -O(0) 2.875e-15 - O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.10 + H2 6.111e-38 6.170e-38 -37.214 -37.210 0.004 28.60 +O(0) 2.873e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.10 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12 + HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12 H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 38.44 S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -227.574 -227.569 0.004 29.63 + (H2S)2 0.000e+00 0.000e+00 -227.572 -227.568 0.004 29.63 S(6) 1.539e-02 - SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.42 + SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 22.06 CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) @@ -1048,19 +1049,19 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.922 Charge balance - pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 36°C) = 2818 - Density (g/cm³) = 0.99574 - Volume (L) = 0.97066 - Viscosity (mPa s) = 0.71317 + pe = 10.009 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 36°C) = 3153 + Density (g/cm³) = 0.99568 + Volume (L) = 0.97072 + Viscosity (mPa s) = 0.71185 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.199e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 36.00 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 18 Total H = 1.070719e+02 Total O = 5.359535e+01 @@ -1077,17 +1078,17 @@ Ca 1.540e-02 CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) -H(0) 1.728e-37 - H2 8.638e-38 8.722e-38 -37.064 -37.059 0.004 28.60 -O(0) 2.877e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.16 +H(0) 1.729e-37 + H2 8.645e-38 8.729e-38 -37.063 -37.059 0.004 28.60 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.507 -112.593 -0.086 21.15 - H2S 0.000e+00 0.000e+00 -112.707 -112.702 0.004 38.63 - S-2 0.000e+00 0.000e+00 -117.955 -118.273 -0.319 (0) - (H2S)2 0.000e+00 0.000e+00 -226.577 -226.573 0.004 29.58 + HS- 0.000e+00 0.000e+00 -112.505 -112.592 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.705 -112.701 0.004 38.63 + S-2 0.000e+00 0.000e+00 -117.953 -118.272 -0.319 (0) + (H2S)2 0.000e+00 0.000e+00 -226.574 -226.570 0.004 29.58 S(6) 1.540e-02 - SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.48 + SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 22.12 CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) @@ -1100,7 +1101,7 @@ S(6) 1.540e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.94 -37.06 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -111.60 -119.52 -7.92 H2S + H2S(g) -111.59 -119.51 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 Sulfur -83.47 -78.84 4.63 S @@ -1131,11 +1132,11 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.910 Charge balance - pe = -1.777 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 37°C) = 2867 - Density (g/cm³) = 0.99538 - Volume (L) = 0.97101 - Viscosity (mPa s) = 0.69934 + pe = -1.778 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 37°C) = 3213 + Density (g/cm³) = 0.99532 + Volume (L) = 0.97107 + Viscosity (mPa s) = 0.69803 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.197e-02 Mass of water (kg) = 9.645e-01 @@ -1143,7 +1144,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Temperature (°C) = 37.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 + Iterations = 46 Total H = 1.070719e+02 Total O = 5.359542e+01 @@ -1160,17 +1161,17 @@ Ca 1.541e-02 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) -H(0) 6.797e-14 - H2 3.398e-14 3.431e-14 -13.469 -13.465 0.004 28.60 +H(0) 6.798e-14 + H2 3.399e-14 3.432e-14 -13.469 -13.464 0.004 28.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.733 -61.728 0.004 31.22 -S(-2) 9.473e-19 - HS- 5.797e-19 4.752e-19 -18.237 -18.323 -0.086 21.17 - H2S 3.676e-19 3.712e-19 -18.435 -18.430 0.004 38.82 - S-2 2.142e-24 1.028e-24 -23.669 -23.988 -0.319 (0) - (H2S)2 9.464e-39 9.556e-39 -38.024 -38.020 0.004 29.53 + O2 0.000e+00 0.000e+00 -61.733 -61.729 0.004 31.22 +S(-2) 9.482e-19 + HS- 5.803e-19 4.757e-19 -18.236 -18.323 -0.086 21.17 + H2S 3.679e-19 3.715e-19 -18.434 -18.430 0.004 38.82 + S-2 2.144e-24 1.029e-24 -23.669 -23.988 -0.319 (0) + (H2S)2 9.483e-39 9.575e-39 -38.023 -38.019 0.004 29.53 S(6) 1.541e-02 - SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.54 + SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 22.17 CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) @@ -1215,10 +1216,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.898 Charge balance pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 38°C) = 2916 - Density (g/cm³) = 0.99502 - Volume (L) = 0.97137 - Viscosity (mPa s) = 0.68594 + Specific Conductance (µS/cm, 38°C) = 3273 + Density (g/cm³) = 0.99496 + Volume (L) = 0.97143 + Viscosity (mPa s) = 0.68464 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.194e-02 Mass of water (kg) = 9.645e-01 @@ -1243,17 +1244,17 @@ Ca 1.543e-02 CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0) CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) -H(0) 3.435e-37 - H2 1.718e-37 1.734e-37 -36.765 -36.761 0.004 28.59 -O(0) 2.873e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.28 +H(0) 3.434e-37 + H2 1.717e-37 1.734e-37 -36.765 -36.761 0.004 28.59 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.28 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.531 -111.617 -0.086 21.19 - H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 39.00 - S-2 0.000e+00 0.000e+00 -116.947 -117.267 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -224.599 -224.595 0.004 29.47 + HS- 0.000e+00 0.000e+00 -111.531 -111.618 -0.086 21.19 + H2S 0.000e+00 0.000e+00 -111.727 -111.723 0.004 39.00 + S-2 0.000e+00 0.000e+00 -116.948 -117.268 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -224.600 -224.596 0.004 29.47 S(6) 1.543e-02 - SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.59 + SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 22.22 CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) @@ -1266,7 +1267,7 @@ S(6) 1.543e-02 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O H2(g) -33.64 -36.76 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O - H2S(g) -110.60 -118.51 -7.92 H2S + H2S(g) -110.60 -118.52 -7.92 H2S O2(g) -11.86 -14.84 -2.97 O2 Sulfur -82.76 -78.17 4.59 S @@ -1298,10 +1299,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.886 Charge balance pe = 9.848 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 39°C) = 2964 - Density (g/cm³) = 0.99465 - Volume (L) = 0.97173 - Viscosity (mPa s) = 0.67295 + Specific Conductance (µS/cm, 39°C) = 3333 + Density (g/cm³) = 0.99459 + Volume (L) = 0.97179 + Viscosity (mPa s) = 0.67166 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.191e-02 Mass of water (kg) = 9.645e-01 @@ -1336,7 +1337,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0) (H2S)2 0.000e+00 0.000e+00 -224.107 -224.103 0.004 29.42 S(6) 1.543e-02 - SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.63 + SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 22.26 CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) @@ -1380,11 +1381,11 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.874 Charge balance - pe = 9.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 40°C) = 3012 - Density (g/cm³) = 0.99427 - Volume (L) = 0.97211 - Viscosity (mPa s) = 0.66036 + pe = 9.754 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 3392 + Density (g/cm³) = 0.99421 + Volume (L) = 0.97216 + Viscosity (mPa s) = 0.65908 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.187e-02 Mass of water (kg) = 9.645e-01 @@ -1409,17 +1410,17 @@ Ca 1.544e-02 CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0) CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) -H(0) 6.740e-37 - H2 3.370e-37 3.403e-37 -36.472 -36.468 0.004 28.59 -O(0) 2.896e-15 - O2 1.448e-15 1.462e-15 -14.839 -14.835 0.004 31.40 +H(0) 6.742e-37 + H2 3.371e-37 3.404e-37 -36.472 -36.468 0.004 28.59 +O(0) 2.894e-15 + O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.576 -110.662 -0.087 21.23 + HS- 0.000e+00 0.000e+00 -110.575 -110.662 -0.087 21.23 H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 39.35 - S-2 0.000e+00 0.000e+00 -115.961 -116.282 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -222.663 -222.659 0.004 29.37 + S-2 0.000e+00 0.000e+00 -115.961 -116.281 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -222.662 -222.658 0.004 29.37 S(6) 1.544e-02 - SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.67 + SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 22.30 CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) @@ -1434,7 +1435,7 @@ S(6) 1.544e-02 H2O(g) -1.14 -0.00 1.14 H2O H2S(g) -109.62 -117.54 -7.92 H2S O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.06 -77.51 4.55 S + Sulfur -82.05 -77.51 4.55 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1464,10 +1465,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.862 Charge balance pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 41°C) = 3060 - Density (g/cm³) = 0.99388 - Volume (L) = 0.97248 - Viscosity (mPa s) = 0.64814 + Specific Conductance (µS/cm, 41°C) = 3452 + Density (g/cm³) = 0.99382 + Volume (L) = 0.97254 + Viscosity (mPa s) = 0.64688 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.182e-02 Mass of water (kg) = 9.645e-01 @@ -1492,17 +1493,17 @@ Ca 1.544e-02 CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0) CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) -H(0) 9.462e-37 - H2 4.731e-37 4.777e-37 -36.325 -36.321 0.004 28.59 -O(0) 2.876e-15 - O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.46 +H(0) 9.453e-37 + H2 4.727e-37 4.772e-37 -36.325 -36.321 0.004 28.59 +O(0) 2.881e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.46 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.093 -110.180 -0.087 21.25 - H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 39.52 - S-2 0.000e+00 0.000e+00 -115.464 -115.785 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -221.686 -221.681 0.004 29.31 + HS- 0.000e+00 0.000e+00 -110.095 -110.182 -0.087 21.25 + H2S 0.000e+00 0.000e+00 -110.285 -110.280 0.004 39.52 + S-2 0.000e+00 0.000e+00 -115.465 -115.786 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -221.689 -221.685 0.004 29.31 S(6) 1.544e-02 - SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.71 + SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 22.33 CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) @@ -1547,10 +1548,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.850 Charge balance pe = 9.628 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 42°C) = 3108 - Density (g/cm³) = 0.99348 - Volume (L) = 0.97287 - Viscosity (mPa s) = 0.63629 + Specific Conductance (µS/cm, 42°C) = 3511 + Density (g/cm³) = 0.99343 + Volume (L) = 0.97293 + Viscosity (mPa s) = 0.63504 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.177e-02 Mass of water (kg) = 9.645e-01 @@ -1580,12 +1581,12 @@ H(0) 1.318e-36 O(0) 2.890e-15 O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.27 + HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.26 H2S 0.000e+00 0.000e+00 -109.812 -109.808 0.004 39.69 S-2 0.000e+00 0.000e+00 -114.980 -115.301 -0.321 (0) (H2S)2 0.000e+00 0.000e+00 -220.735 -220.731 0.004 29.26 S(6) 1.544e-02 - SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.74 + SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 22.35 CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) @@ -1630,10 +1631,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.839 Charge balance pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 43°C) = 3155 - Density (g/cm³) = 0.99308 - Volume (L) = 0.97326 - Viscosity (mPa s) = 0.62478 + Specific Conductance (µS/cm, 43°C) = 3570 + Density (g/cm³) = 0.99302 + Volume (L) = 0.97332 + Viscosity (mPa s) = 0.62355 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.171e-02 Mass of water (kg) = 9.645e-01 @@ -1658,17 +1659,17 @@ Ca 1.543e-02 CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0) -H(0) 1.839e-36 - H2 9.196e-37 9.285e-37 -36.036 -36.032 0.004 28.59 -O(0) 2.879e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.57 +H(0) 1.840e-36 + H2 9.199e-37 9.288e-37 -36.036 -36.032 0.004 28.59 +O(0) 2.877e-15 + O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 31.57 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28 H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 39.86 - S-2 0.000e+00 0.000e+00 -114.491 -114.813 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -219.775 -219.771 0.004 29.20 + S-2 0.000e+00 0.000e+00 -114.490 -114.812 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -219.774 -219.770 0.004 29.20 S(6) 1.543e-02 - SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.77 + SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 22.38 CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) @@ -1713,10 +1714,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.827 Charge balance pe = 9.503 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 44°C) = 3201 - Density (g/cm³) = 0.99267 - Volume (L) = 0.97367 - Viscosity (mPa s) = 0.61361 + Specific Conductance (µS/cm, 44°C) = 3628 + Density (g/cm³) = 0.99261 + Volume (L) = 0.97372 + Viscosity (mPa s) = 0.61239 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.165e-02 Mass of water (kg) = 9.645e-01 @@ -1741,17 +1742,17 @@ Ca 1.542e-02 CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0) -H(0) 2.558e-36 - H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59 -O(0) 2.875e-15 - O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.62 +H(0) 2.560e-36 + H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29 - H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 40.02 - S-2 0.000e+00 0.000e+00 -114.007 -114.330 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -218.827 -218.822 0.004 29.14 + HS- 0.000e+00 0.000e+00 -108.682 -108.769 -0.087 21.29 + H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 40.02 + S-2 0.000e+00 0.000e+00 -114.006 -114.329 -0.322 (0) + (H2S)2 0.000e+00 0.000e+00 -218.824 -218.820 0.004 29.14 S(6) 1.542e-02 - SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.79 + SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 22.39 CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) @@ -1796,10 +1797,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.816 Charge balance pe = 9.442 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 45°C) = 3248 - Density (g/cm³) = 0.99225 - Volume (L) = 0.97407 - Viscosity (mPa s) = 0.60276 + Specific Conductance (µS/cm, 45°C) = 3686 + Density (g/cm³) = 0.99220 + Volume (L) = 0.97413 + Viscosity (mPa s) = 0.60156 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.158e-02 Mass of water (kg) = 9.645e-01 @@ -1826,7 +1827,7 @@ Ca 1.541e-02 CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) H(0) 3.538e-36 H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 -O(0) 2.894e-15 +O(0) 2.893e-15 O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -108.225 -108.312 -0.087 21.30 @@ -1834,7 +1835,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -113.534 -113.856 -0.323 (0) (H2S)2 0.000e+00 0.000e+00 -217.897 -217.893 0.004 29.09 S(6) 1.541e-02 - SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.81 + SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 22.41 CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) @@ -1879,10 +1880,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.805 Charge balance pe = 9.381 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 46°C) = 3294 - Density (g/cm³) = 0.99183 - Volume (L) = 0.97449 - Viscosity (mPa s) = 0.59222 + Specific Conductance (µS/cm, 46°C) = 3744 + Density (g/cm³) = 0.99177 + Volume (L) = 0.97454 + Viscosity (mPa s) = 0.59103 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.151e-02 Mass of water (kg) = 9.645e-01 @@ -1907,17 +1908,17 @@ Ca 1.540e-02 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) -H(0) 4.904e-36 - H2 2.452e-36 2.475e-36 -35.611 -35.606 0.004 28.59 -O(0) 2.887e-15 - O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 31.72 +H(0) 4.905e-36 + H2 2.453e-36 2.476e-36 -35.610 -35.606 0.004 28.59 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.72 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.762 -107.850 -0.087 21.31 - H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 40.33 - S-2 0.000e+00 0.000e+00 -113.056 -113.379 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.959 -216.955 0.004 29.03 + HS- 0.000e+00 0.000e+00 -107.762 -107.849 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 40.33 + S-2 0.000e+00 0.000e+00 -113.055 -113.378 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.958 -216.954 0.004 29.03 S(6) 1.540e-02 - SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.82 + SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 22.42 CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) @@ -1962,10 +1963,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 pH = 6.794 Charge balance pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 47°C) = 3339 - Density (g/cm³) = 0.99140 - Volume (L) = 0.97491 - Viscosity (mPa s) = 0.58198 + Specific Conductance (µS/cm, 47°C) = 3801 + Density (g/cm³) = 0.99134 + Volume (L) = 0.97497 + Viscosity (mPa s) = 0.58080 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.142e-02 Mass of water (kg) = 9.645e-01 @@ -1990,17 +1991,17 @@ Ca 1.539e-02 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) -H(0) 6.791e-36 - H2 3.396e-36 3.428e-36 -35.469 -35.465 0.004 28.59 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.77 +H(0) 6.790e-36 + H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59 +O(0) 2.875e-15 + O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.300 -107.388 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -107.475 -107.471 0.004 40.48 - S-2 0.000e+00 0.000e+00 -112.579 -112.902 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.022 -216.018 0.004 28.97 + HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 40.48 + S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -216.023 -216.019 0.004 28.97 S(6) 1.539e-02 - SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.82 + SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 22.42 CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) @@ -2011,11 +2012,11 @@ S(6) 1.539e-02 Anhydrite -0.07 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.46 -3.13 H2 + H2(g) -32.33 -35.47 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O H2S(g) -106.27 -114.18 -7.91 H2S O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.65 -75.24 4.40 S + Sulfur -79.65 -75.25 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2044,11 +2045,11 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance - pe = 9.288 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 48°C) = 3384 - Density (g/cm³) = 0.99096 - Volume (L) = 0.97534 - Viscosity (mPa s) = 0.57202 + pe = 9.215 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 48°C) = 3858 + Density (g/cm³) = 0.99090 + Volume (L) = 0.97540 + Viscosity (mPa s) = 0.57086 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.134e-02 Mass of water (kg) = 9.645e-01 @@ -2073,17 +2074,17 @@ Ca 1.537e-02 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) -H(0) 8.174e-36 - H2 4.087e-36 4.126e-36 -35.389 -35.384 0.004 28.59 -O(0) 3.771e-15 - O2 1.886e-15 1.904e-15 -14.725 -14.720 0.004 31.83 +H(0) 1.144e-35 + H2 5.722e-36 5.777e-36 -35.242 -35.238 0.004 28.59 +O(0) 1.924e-15 + O2 9.621e-16 9.713e-16 -15.017 -15.013 0.004 31.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.082 -107.169 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -107.254 -107.250 0.004 40.63 - S-2 0.000e+00 0.000e+00 -112.345 -112.669 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -215.572 -215.568 0.004 28.91 + HS- 0.000e+00 0.000e+00 -106.497 -106.585 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -106.670 -106.665 0.004 40.63 + S-2 0.000e+00 0.000e+00 -111.760 -112.084 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -214.403 -214.399 0.004 28.91 S(6) 1.537e-02 - SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.83 + SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 22.42 CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) @@ -2094,11 +2095,11 @@ S(6) 1.537e-02 Anhydrite -0.06 -4.61 -4.55 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.25 -35.38 -3.14 H2 + H2(g) -32.10 -35.24 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -106.04 -113.95 -7.91 H2S - O2(g) -11.70 -14.72 -3.02 O2 - Sulfur -79.49 -75.11 4.38 S + H2S(g) -105.45 -113.37 -7.91 H2S + O2(g) -11.99 -15.01 -3.02 O2 + Sulfur -79.05 -74.67 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2128,10 +2129,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.773 Charge balance pe = 9.197 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 49°C) = 3429 - Density (g/cm³) = 0.99051 - Volume (L) = 0.97578 - Viscosity (mPa s) = 0.56234 + Specific Conductance (µS/cm, 49°C) = 3914 + Density (g/cm³) = 0.99045 + Volume (L) = 0.97583 + Viscosity (mPa s) = 0.56120 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.125e-02 Mass of water (kg) = 9.645e-01 @@ -2157,16 +2158,16 @@ Ca 1.535e-02 CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0) H(0) 1.294e-35 - H2 6.471e-36 6.533e-36 -35.189 -35.185 0.004 28.59 -O(0) 2.849e-15 - O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.88 + H2 6.469e-36 6.531e-36 -35.189 -35.185 0.004 28.59 +O(0) 2.851e-15 + O2 1.425e-15 1.439e-15 -14.846 -14.842 0.004 31.88 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.386 -106.474 -0.088 21.33 + HS- 0.000e+00 0.000e+00 -106.387 -106.474 -0.088 21.33 H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 40.78 - S-2 0.000e+00 0.000e+00 -111.634 -111.958 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -214.168 -214.164 0.004 28.84 + S-2 0.000e+00 0.000e+00 -111.635 -111.959 -0.324 (0) + (H2S)2 0.000e+00 0.000e+00 -214.169 -214.165 0.004 28.84 S(6) 1.535e-02 - SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.83 + SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 22.42 CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) @@ -2177,7 +2178,7 @@ S(6) 1.535e-02 Anhydrite -0.05 -4.62 -4.56 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.05 -35.18 -3.14 H2 + H2(g) -32.05 -35.19 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O H2S(g) -105.33 -113.25 -7.91 H2S O2(g) -11.82 -14.84 -3.03 O2 @@ -2211,18 +2212,18 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.762 Charge balance pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 3473 - Density (g/cm³) = 0.99006 - Volume (L) = 0.97622 - Viscosity (mPa s) = 0.55292 + Specific Conductance (µS/cm, 50°C) = 3970 + Density (g/cm³) = 0.99000 + Volume (L) = 0.97627 + Viscosity (mPa s) = 0.55180 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 50.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 + Iterations = 44 Total H = 1.070716e+02 Total O = 5.359489e+01 @@ -2239,17 +2240,17 @@ Ca 1.532e-02 CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) -H(0) 6.798e-14 - H2 3.399e-14 3.432e-14 -13.469 -13.465 0.004 28.59 +H(0) 6.797e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.012 -58.007 0.004 31.92 -S(-2) 4.156e-20 - HS- 2.472e-20 2.020e-20 -19.607 -19.695 -0.088 21.34 - H2S 1.684e-20 1.700e-20 -19.774 -19.770 0.004 40.92 - S-2 1.446e-25 6.853e-26 -24.840 -25.164 -0.324 (0) + O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92 +S(-2) 4.152e-20 + HS- 2.470e-20 2.018e-20 -19.607 -19.695 -0.088 21.34 + H2S 1.682e-20 1.698e-20 -19.774 -19.770 0.004 40.92 + S-2 1.445e-25 6.847e-26 -24.840 -25.164 -0.324 (0) (H2S)2 0.000e+00 0.000e+00 -40.597 -40.593 0.004 28.78 S(6) 1.532e-02 - SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.82 + SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 22.41 CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) @@ -2264,7 +2265,7 @@ S(6) 1.532e-02 H2O(g) -0.92 -0.00 0.92 H2O H2S(g) -18.54 -26.46 -7.91 H2S O2(g) -54.98 -58.01 -3.03 O2 - Sulfur -13.90 -9.55 4.34 S + Sulfur -13.90 -9.56 4.34 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2293,19 +2294,19 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.752 Charge balance - pe = 9.078 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 51°C) = 3517 - Density (g/cm³) = 0.98960 - Volume (L) = 0.97667 - Viscosity (mPa s) = 0.54376 + pe = -2.096 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 51°C) = 4025 + Density (g/cm³) = 0.98954 + Volume (L) = 0.97672 + Viscosity (mPa s) = 0.54265 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.105e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 51.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 47 Total H = 1.070714e+02 Total O = 5.359474e+01 @@ -2322,17 +2323,17 @@ Ca 1.530e-02 CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0) -H(0) 2.423e-35 - H2 1.212e-35 1.223e-35 -34.917 -34.912 0.004 28.59 -O(0) 2.880e-15 - O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.97 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.501 -105.588 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 41.06 - S-2 0.000e+00 0.000e+00 -110.718 -111.043 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -212.371 -212.367 0.004 28.72 +H(0) 5.384e-13 + H2 2.692e-13 2.718e-13 -12.570 -12.566 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -59.535 -59.531 0.004 31.97 +S(-2) 1.297e-16 + HS- 7.693e-17 6.285e-17 -16.114 -16.202 -0.088 21.34 + H2S 5.273e-17 5.323e-17 -16.278 -16.274 0.004 41.06 + S-2 4.659e-22 2.206e-22 -21.332 -21.656 -0.325 (0) + (H2S)2 2.524e-34 2.548e-34 -33.598 -33.594 0.004 28.72 S(6) 1.530e-02 - SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.81 + SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 22.40 CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) @@ -2343,11 +2344,11 @@ S(6) 1.530e-02 Anhydrite -0.03 -4.62 -4.59 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.78 -34.91 -3.14 H2 + H2(g) -9.43 -12.57 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.43 -112.34 -7.91 H2S - O2(g) -11.80 -14.84 -3.03 O2 - Sulfur -78.32 -74.00 4.32 S + H2S(g) -15.04 -22.95 -7.91 H2S + O2(g) -56.50 -59.53 -3.03 O2 + Sulfur -11.28 -6.96 4.32 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2377,10 +2378,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.742 Charge balance pe = 9.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 52°C) = 3560 - Density (g/cm³) = 0.98913 - Volume (L) = 0.97712 - Viscosity (mPa s) = 0.53485 + Specific Conductance (µS/cm, 52°C) = 4079 + Density (g/cm³) = 0.98908 + Volume (L) = 0.97718 + Viscosity (mPa s) = 0.53376 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.094e-02 Mass of water (kg) = 9.645e-01 @@ -2405,17 +2406,17 @@ Ca 1.527e-02 CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0) -H(0) 2.901e-35 - H2 1.451e-35 1.464e-35 -34.838 -34.834 0.004 28.59 -O(0) 3.761e-15 - O2 1.880e-15 1.898e-15 -14.726 -14.722 0.004 32.02 +H(0) 2.900e-35 + H2 1.450e-35 1.464e-35 -34.839 -34.835 0.004 28.59 +O(0) 3.763e-15 + O2 1.882e-15 1.899e-15 -14.725 -14.721 0.004 32.02 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.289 -105.377 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 41.20 - S-2 0.000e+00 0.000e+00 -110.492 -110.817 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -211.936 -211.932 0.004 28.65 + HS- 0.000e+00 0.000e+00 -105.290 -105.378 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.451 -105.447 0.004 41.20 + S-2 0.000e+00 0.000e+00 -110.493 -110.818 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -211.937 -211.933 0.004 28.65 S(6) 1.527e-02 - SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.80 + SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 22.38 CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) @@ -2428,7 +2429,7 @@ S(6) 1.527e-02 Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O H2(g) -31.70 -34.83 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -104.20 -112.12 -7.91 H2S + H2S(g) -104.21 -112.12 -7.91 H2S O2(g) -11.68 -14.72 -3.04 O2 Sulfur -78.17 -73.87 4.30 S @@ -2460,10 +2461,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.732 Charge balance pe = 8.915 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 53°C) = 3602 - Density (g/cm³) = 0.98866 - Volume (L) = 0.97759 - Viscosity (mPa s) = 0.52617 + Specific Conductance (µS/cm, 53°C) = 4134 + Density (g/cm³) = 0.98860 + Volume (L) = 0.97764 + Viscosity (mPa s) = 0.52510 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.083e-02 Mass of water (kg) = 9.645e-01 @@ -2488,17 +2489,17 @@ Ca 1.524e-02 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) -H(0) 5.522e-35 - H2 2.761e-35 2.787e-35 -34.559 -34.555 0.004 28.59 -O(0) 1.936e-15 - O2 9.678e-16 9.770e-16 -15.014 -15.010 0.004 32.07 +H(0) 5.523e-35 + H2 2.761e-35 2.788e-35 -34.559 -34.555 0.004 28.59 +O(0) 1.935e-15 + O2 9.674e-16 9.766e-16 -15.014 -15.010 0.004 32.07 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -104.272 -104.360 -0.088 21.34 H2S 0.000e+00 0.000e+00 -104.430 -104.426 0.004 41.34 - S-2 0.000e+00 0.000e+00 -109.460 -109.785 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -209.889 -209.885 0.004 28.59 + S-2 0.000e+00 0.000e+00 -109.459 -109.785 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -209.888 -209.884 0.004 28.59 S(6) 1.524e-02 - SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.78 + SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 22.36 CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) @@ -2543,18 +2544,18 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.722 Charge balance pe = -1.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 54°C) = 3644 - Density (g/cm³) = 0.98818 - Volume (L) = 0.97806 - Viscosity (mPa s) = 0.51773 + Specific Conductance (µS/cm, 54°C) = 4187 + Density (g/cm³) = 0.98812 + Volume (L) = 0.97811 + Viscosity (mPa s) = 0.51666 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.071e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 54.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 53 Total H = 1.070711e+02 Total O = 5.359420e+01 @@ -2576,12 +2577,12 @@ H(0) 6.798e-14 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 S(-2) 1.656e-20 - HS- 9.742e-21 7.955e-21 -20.011 -20.099 -0.088 21.34 - H2S 6.815e-21 6.879e-21 -20.167 -20.162 0.004 41.47 - S-2 6.549e-26 3.095e-26 -25.184 -25.509 -0.326 (0) - (H2S)2 0.000e+00 0.000e+00 -41.355 -41.350 0.004 28.52 + HS- 9.743e-21 7.956e-21 -20.011 -20.099 -0.088 21.34 + H2S 6.816e-21 6.880e-21 -20.166 -20.162 0.004 41.47 + S-2 6.550e-26 3.095e-26 -25.184 -25.509 -0.326 (0) + (H2S)2 0.000e+00 0.000e+00 -41.354 -41.350 0.004 28.52 S(6) 1.520e-02 - SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.76 + SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 22.34 CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) @@ -2626,10 +2627,10 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 pH = 6.711 Charge balance pe = 8.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 55°C) = 3653 - Density (g/cm³) = 0.98767 - Volume (L) = 1.05111 - Viscosity (mPa s) = 0.50945 + Specific Conductance (µS/cm, 55°C) = 4201 + Density (g/cm³) = 0.98762 + Volume (L) = 1.05117 + Viscosity (mPa s) = 0.50842 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.020e-02 Mass of water (kg) = 1.036e+00 @@ -2654,17 +2655,17 @@ Ca 1.500e-02 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) -H(0) 8.743e-35 - H2 4.372e-35 4.412e-35 -34.359 -34.355 0.004 28.58 -O(0) 2.654e-15 - O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.16 +H(0) 8.750e-35 + H2 4.375e-35 4.416e-35 -34.359 -34.355 0.004 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.677 -103.764 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 41.61 - S-2 0.000e+00 0.000e+00 -108.836 -109.160 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -208.670 -208.666 0.004 28.46 + HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 41.61 + S-2 0.000e+00 0.000e+00 -108.834 -109.159 -0.325 (0) + (H2S)2 0.000e+00 0.000e+00 -208.667 -208.663 0.004 28.46 S(6) 1.500e-02 - SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.73 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 22.28 CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) @@ -2675,10 +2676,10 @@ S(6) 1.500e-02 Anhydrite 0.00 -4.64 -4.64 CaSO4 Gypsum -0.01 -4.64 -4.63 CaSO4:2H2O - H2(g) -31.22 -34.36 -3.14 H2 + H2(g) -31.22 -34.35 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.56 -110.48 -7.92 H2S - O2(g) -11.82 -14.87 -3.05 O2 + H2S(g) -102.56 -110.47 -7.92 H2S + O2(g) -11.83 -14.87 -3.05 O2 Sulfur -76.98 -72.74 4.25 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2708,11 +2709,11 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.700 Charge balance - pe = 8.775 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 56°C) = 3641 - Density (g/cm³) = 0.98714 - Volume (L) = 1.05163 - Viscosity (mPa s) = 0.50137 + pe = 8.805 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 56°C) = 4190 + Density (g/cm³) = 0.98709 + Volume (L) = 1.05168 + Viscosity (mPa s) = 0.50037 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.946e-02 Mass of water (kg) = 1.036e+00 @@ -2737,17 +2738,17 @@ Ca 1.470e-02 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) -H(0) 1.190e-34 - H2 5.949e-35 6.003e-35 -34.226 -34.222 0.004 28.58 -O(0) 2.644e-15 - O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.20 +H(0) 1.034e-34 + H2 5.168e-35 5.215e-35 -34.287 -34.283 0.004 28.58 +O(0) 3.503e-15 + O2 1.752e-15 1.768e-15 -14.757 -14.753 0.004 32.20 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.245 -103.333 -0.087 21.34 - H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 41.74 - S-2 0.000e+00 0.000e+00 -108.392 -108.715 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -207.791 -207.787 0.004 28.39 + HS- 0.000e+00 0.000e+00 -103.490 -103.577 -0.087 21.34 + H2S 0.000e+00 0.000e+00 -103.636 -103.632 0.004 41.74 + S-2 0.000e+00 0.000e+00 -108.636 -108.959 -0.323 (0) + (H2S)2 0.000e+00 0.000e+00 -208.280 -208.276 0.004 28.39 S(6) 1.470e-02 - SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.69 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 22.21 CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) @@ -2758,11 +2759,11 @@ S(6) 1.470e-02 Anhydrite 0.00 -4.65 -4.65 CaSO4 Gypsum -0.02 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.08 -34.22 -3.14 H2 + H2(g) -31.14 -34.28 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.12 -110.03 -7.92 H2S - O2(g) -11.82 -14.87 -3.05 O2 - Sulfur -76.66 -72.44 4.23 S + H2S(g) -102.36 -110.28 -7.92 H2S + O2(g) -11.70 -14.75 -3.05 O2 + Sulfur -76.85 -72.62 4.23 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2791,11 +2792,11 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.690 Charge balance - pe = 8.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 57°C) = 3628 - Density (g/cm³) = 0.98661 - Volume (L) = 1.05215 - Viscosity (mPa s) = 0.49349 + pe = 8.748 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 57°C) = 4178 + Density (g/cm³) = 0.98656 + Volume (L) = 1.05221 + Viscosity (mPa s) = 0.49252 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.874e-02 Mass of water (kg) = 1.036e+00 @@ -2820,17 +2821,17 @@ Ca 1.441e-02 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) -H(0) 1.607e-34 - H2 8.034e-35 8.106e-35 -34.095 -34.091 0.004 28.58 -O(0) 2.663e-15 - O2 1.332e-15 1.343e-15 -14.876 -14.872 0.004 32.25 +H(0) 1.400e-34 + H2 7.001e-35 7.064e-35 -34.155 -34.151 0.004 28.58 +O(0) 3.507e-15 + O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.25 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.827 -102.913 -0.087 21.33 - H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 41.86 - S-2 0.000e+00 0.000e+00 -107.961 -108.282 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -206.937 -206.934 0.004 28.32 + HS- 0.000e+00 0.000e+00 -103.066 -103.153 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -103.207 -103.203 0.004 41.86 + S-2 0.000e+00 0.000e+00 -108.200 -108.521 -0.321 (0) + (H2S)2 0.000e+00 0.000e+00 -207.416 -207.412 0.004 28.32 S(6) 1.441e-02 - SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.65 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 22.13 CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) @@ -2841,11 +2842,11 @@ S(6) 1.441e-02 Anhydrite 0.00 -4.67 -4.67 CaSO4 Gypsum -0.03 -4.67 -4.64 CaSO4:2H2O - H2(g) -30.95 -34.09 -3.14 H2 + H2(g) -31.01 -34.15 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -101.69 -109.60 -7.92 H2S - O2(g) -11.82 -14.87 -3.06 O2 - Sulfur -76.35 -72.15 4.21 S + H2S(g) -101.93 -109.84 -7.92 H2S + O2(g) -11.70 -14.75 -3.06 O2 + Sulfur -76.53 -72.33 4.21 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2875,10 +2876,10 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 pH = 6.679 Charge balance pe = 8.661 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 58°C) = 3614 - Density (g/cm³) = 0.98607 - Volume (L) = 1.05269 - Viscosity (mPa s) = 0.48582 + Specific Conductance (µS/cm, 58°C) = 4165 + Density (g/cm³) = 0.98602 + Volume (L) = 1.05274 + Viscosity (mPa s) = 0.48488 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.802e-02 Mass of water (kg) = 1.036e+00 @@ -2903,17 +2904,17 @@ Ca 1.412e-02 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) -H(0) 2.181e-34 - H2 1.091e-34 1.100e-34 -33.962 -33.959 0.004 28.58 -O(0) 2.646e-15 - O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.29 +H(0) 2.180e-34 + H2 1.090e-34 1.100e-34 -33.962 -33.959 0.004 28.58 +O(0) 2.648e-15 + O2 1.324e-15 1.335e-15 -14.878 -14.874 0.004 32.29 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.398 -102.485 -0.086 21.32 - H2S 0.000e+00 0.000e+00 -102.534 -102.531 0.004 41.99 - S-2 0.000e+00 0.000e+00 -107.520 -107.840 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -206.065 -206.061 0.004 28.25 + HS- 0.000e+00 0.000e+00 -102.399 -102.485 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.535 -102.531 0.004 41.99 + S-2 0.000e+00 0.000e+00 -107.521 -107.840 -0.320 (0) + (H2S)2 0.000e+00 0.000e+00 -206.066 -206.062 0.004 28.25 S(6) 1.412e-02 - SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.61 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 22.05 CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) @@ -2958,10 +2959,10 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 pH = 6.669 Charge balance pe = 8.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 59°C) = 3599 - Density (g/cm³) = 0.98553 - Volume (L) = 1.05323 - Viscosity (mPa s) = 0.47834 + Specific Conductance (µS/cm, 59°C) = 4151 + Density (g/cm³) = 0.98548 + Volume (L) = 1.05328 + Viscosity (mPa s) = 0.47744 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.731e-02 Mass of water (kg) = 1.036e+00 @@ -2986,17 +2987,17 @@ Ca 1.383e-02 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) -H(0) 2.942e-34 - H2 1.471e-34 1.484e-34 -33.832 -33.829 0.004 28.58 -O(0) 2.652e-15 - O2 1.326e-15 1.338e-15 -14.877 -14.874 0.004 32.34 +H(0) 2.943e-34 + H2 1.472e-34 1.484e-34 -33.832 -33.828 0.004 28.58 +O(0) 2.651e-15 + O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.981 -102.067 -0.086 21.31 - H2S 0.000e+00 0.000e+00 -102.112 -102.108 0.004 42.11 + HS- 0.000e+00 0.000e+00 -101.980 -102.066 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.111 -102.107 0.004 42.11 S-2 0.000e+00 0.000e+00 -107.090 -107.408 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -205.213 -205.210 0.004 28.18 + (H2S)2 0.000e+00 0.000e+00 -205.212 -205.208 0.004 28.18 S(6) 1.383e-02 - SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.56 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 21.96 CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) @@ -3009,7 +3010,7 @@ S(6) 1.383e-02 Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O H2(g) -30.69 -33.83 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.82 -108.74 -7.92 H2S + H2S(g) -100.82 -108.73 -7.92 H2S O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.73 -71.56 4.17 S @@ -3040,11 +3041,11 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.658 Charge balance - pe = 8.548 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 60°C) = 3584 - Density (g/cm³) = 0.98498 - Volume (L) = 1.05377 - Viscosity (mPa s) = 0.47105 + pe = 8.549 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 60°C) = 4137 + Density (g/cm³) = 0.98493 + Volume (L) = 1.05382 + Viscosity (mPa s) = 0.47018 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.662e-02 Mass of water (kg) = 1.036e+00 @@ -3069,17 +3070,17 @@ Ca 1.355e-02 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) -H(0) 3.973e-34 - H2 1.986e-34 2.003e-34 -33.702 -33.698 0.004 28.58 -O(0) 2.644e-15 - O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.38 +H(0) 3.967e-34 + H2 1.983e-34 2.000e-34 -33.703 -33.699 0.004 28.58 +O(0) 2.652e-15 + O2 1.326e-15 1.337e-15 -14.877 -14.874 0.004 32.38 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.561 -101.646 -0.085 21.30 - H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 42.24 - S-2 0.000e+00 0.000e+00 -106.658 -106.974 -0.317 (0) - (H2S)2 0.000e+00 0.000e+00 -204.357 -204.354 0.004 28.10 + HS- 0.000e+00 0.000e+00 -101.563 -101.649 -0.085 21.30 + H2S 0.000e+00 0.000e+00 -101.689 -101.686 0.004 42.24 + S-2 0.000e+00 0.000e+00 -106.660 -106.977 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -204.362 -204.359 0.004 28.10 S(6) 1.355e-02 - SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.50 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 21.87 CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) @@ -3092,8 +3093,8 @@ S(6) 1.355e-02 Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O H2(g) -30.56 -33.70 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.39 -108.30 -7.92 H2S - O2(g) -11.81 -14.88 -3.06 O2 + H2S(g) -100.39 -108.31 -7.92 H2S + O2(g) -11.81 -14.87 -3.06 O2 Sulfur -75.42 -71.27 4.15 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3124,10 +3125,10 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 pH = 6.648 Charge balance pe = 8.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 61°C) = 3568 - Density (g/cm³) = 0.98442 - Volume (L) = 1.05433 - Viscosity (mPa s) = 0.46394 + Specific Conductance (µS/cm, 61°C) = 4121 + Density (g/cm³) = 0.98438 + Volume (L) = 1.05438 + Viscosity (mPa s) = 0.46310 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.594e-02 Mass of water (kg) = 1.036e+00 @@ -3152,17 +3153,17 @@ Ca 1.328e-02 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) -H(0) 5.318e-34 - H2 2.659e-34 2.681e-34 -33.575 -33.572 0.004 28.58 -O(0) 2.672e-15 - O2 1.336e-15 1.347e-15 -14.874 -14.871 0.004 32.42 +H(0) 5.333e-34 + H2 2.666e-34 2.688e-34 -33.574 -33.571 0.004 28.58 +O(0) 2.658e-15 + O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.42 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.156 -101.240 -0.085 21.29 - H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 42.36 - S-2 0.000e+00 0.000e+00 -106.240 -106.555 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -203.530 -203.527 0.004 28.03 + HS- 0.000e+00 0.000e+00 -101.151 -101.236 -0.085 21.29 + H2S 0.000e+00 0.000e+00 -101.271 -101.268 0.004 42.36 + S-2 0.000e+00 0.000e+00 -106.235 -106.550 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -203.521 -203.517 0.004 28.03 S(6) 1.328e-02 - SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.45 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 21.78 CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) @@ -3175,8 +3176,8 @@ S(6) 1.328e-02 Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O H2(g) -30.43 -33.57 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O - H2S(g) -99.97 -107.89 -7.92 H2S - O2(g) -11.80 -14.87 -3.07 O2 + H2S(g) -99.96 -107.88 -7.92 H2S + O2(g) -11.81 -14.87 -3.07 O2 Sulfur -75.12 -70.99 4.13 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3206,11 +3207,11 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 ----------------------------Description of solution---------------------------- pH = 6.638 Charge balance - pe = 8.437 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 62°C) = 3552 - Density (g/cm³) = 0.98387 - Volume (L) = 1.05489 - Viscosity (mPa s) = 0.45701 + pe = 8.491 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 62°C) = 4105 + Density (g/cm³) = 0.98382 + Volume (L) = 1.05493 + Viscosity (mPa s) = 0.45620 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.526e-02 Mass of water (kg) = 1.036e+00 @@ -3235,17 +3236,17 @@ Ca 1.300e-02 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) -H(0) 7.178e-34 - H2 3.589e-34 3.618e-34 -33.445 -33.441 0.004 28.58 -O(0) 2.647e-15 - O2 1.323e-15 1.334e-15 -14.878 -14.875 0.004 32.47 +H(0) 5.591e-34 + H2 2.795e-34 2.818e-34 -33.554 -33.550 0.004 28.58 +O(0) 4.363e-15 + O2 2.181e-15 2.199e-15 -14.661 -14.658 0.004 32.47 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.735 -100.820 -0.084 21.28 - H2S 0.000e+00 0.000e+00 -100.851 -100.847 0.004 42.48 - S-2 0.000e+00 0.000e+00 -105.808 -106.121 -0.313 (0) - (H2S)2 0.000e+00 0.000e+00 -202.673 -202.670 0.004 27.96 + HS- 0.000e+00 0.000e+00 -101.169 -101.254 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -101.285 -101.281 0.004 42.48 + S-2 0.000e+00 0.000e+00 -106.242 -106.555 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -203.542 -203.538 0.004 27.96 S(6) 1.300e-02 - SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.39 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 21.69 CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) @@ -3256,11 +3257,11 @@ S(6) 1.300e-02 Anhydrite 0.00 -4.73 -4.73 CaSO4 Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O - H2(g) -30.30 -33.44 -3.14 H2 + H2(g) -30.41 -33.55 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.54 -107.46 -7.92 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.81 -70.70 4.11 S + H2S(g) -99.97 -107.89 -7.92 H2S + O2(g) -11.59 -14.66 -3.07 O2 + Sulfur -75.14 -71.02 4.11 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3290,10 +3291,10 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 pH = 6.628 Charge balance pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 63°C) = 3535 - Density (g/cm³) = 0.98330 - Volume (L) = 1.05545 - Viscosity (mPa s) = 0.45025 + Specific Conductance (µS/cm, 63°C) = 4087 + Density (g/cm³) = 0.98326 + Volume (L) = 1.05550 + Viscosity (mPa s) = 0.44947 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.460e-02 Mass of water (kg) = 1.036e+00 @@ -3324,11 +3325,11 @@ O(0) 2.681e-15 O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27 - H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 42.59 + H2S 0.000e+00 0.000e+00 -100.447 -100.444 0.003 42.59 S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -201.860 -201.857 0.003 27.88 + (H2S)2 0.000e+00 0.000e+00 -201.861 -201.857 0.003 27.88 S(6) 1.274e-02 - SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.33 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 21.59 CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) @@ -3373,10 +3374,10 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 pH = 6.618 Charge balance pe = 8.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 64°C) = 3517 - Density (g/cm³) = 0.98273 - Volume (L) = 1.05603 - Viscosity (mPa s) = 0.44366 + Specific Conductance (µS/cm, 64°C) = 4069 + Density (g/cm³) = 0.98269 + Volume (L) = 1.05607 + Viscosity (mPa s) = 0.44290 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.395e-02 Mass of water (kg) = 1.036e+00 @@ -3411,7 +3412,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) (H2S)2 0.000e+00 0.000e+00 -201.028 -201.025 0.003 27.81 S(6) 1.247e-02 - SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.26 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 21.50 CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) @@ -3456,10 +3457,10 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 pH = 6.608 Charge balance pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 65°C) = 3499 - Density (g/cm³) = 0.98216 - Volume (L) = 1.05661 - Viscosity (mPa s) = 0.43723 + Specific Conductance (µS/cm, 65°C) = 4051 + Density (g/cm³) = 0.98212 + Volume (L) = 1.05665 + Viscosity (mPa s) = 0.43649 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.331e-02 Mass of water (kg) = 1.036e+00 @@ -3484,17 +3485,17 @@ Ca 1.222e-02 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) -H(0) 1.712e-33 - H2 8.558e-34 8.624e-34 -33.068 -33.064 0.003 28.58 -O(0) 2.679e-15 - O2 1.339e-15 1.350e-15 -14.873 -14.870 0.003 32.59 +H(0) 1.710e-33 + H2 8.551e-34 8.617e-34 -33.068 -33.065 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.59 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 - H2S 0.000e+00 0.000e+00 -99.624 -99.621 0.003 42.82 - S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) - (H2S)2 0.000e+00 0.000e+00 -200.205 -200.201 0.003 27.73 + HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24 + H2S 0.000e+00 0.000e+00 -99.626 -99.623 0.003 42.82 + S-2 0.000e+00 0.000e+00 -104.562 -104.871 -0.308 (0) + (H2S)2 0.000e+00 0.000e+00 -200.207 -200.204 0.003 27.73 S(6) 1.222e-02 - SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.19 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 21.40 CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) @@ -3539,10 +3540,10 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 pH = 6.598 Charge balance pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 66°C) = 3481 - Density (g/cm³) = 0.98158 - Volume (L) = 1.05720 - Viscosity (mPa s) = 0.43095 + Specific Conductance (µS/cm, 66°C) = 4031 + Density (g/cm³) = 0.98154 + Volume (L) = 1.05724 + Viscosity (mPa s) = 0.43024 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.268e-02 Mass of water (kg) = 1.036e+00 @@ -3577,7 +3578,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -104.146 -104.453 -0.307 (0) (H2S)2 0.000e+00 0.000e+00 -199.383 -199.380 0.003 27.65 S(6) 1.196e-02 - SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.11 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 21.29 CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) @@ -3622,10 +3623,10 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 pH = 6.589 Charge balance pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 67°C) = 3461 - Density (g/cm³) = 0.98099 - Volume (L) = 1.05779 - Viscosity (mPa s) = 0.42482 + Specific Conductance (µS/cm, 67°C) = 4011 + Density (g/cm³) = 0.98095 + Volume (L) = 1.05783 + Viscosity (mPa s) = 0.42414 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.206e-02 Mass of water (kg) = 1.036e+00 @@ -3660,7 +3661,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0) (H2S)2 0.000e+00 0.000e+00 -198.573 -198.570 0.003 27.57 S(6) 1.171e-02 - SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.04 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 21.19 CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) @@ -3705,10 +3706,10 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 pH = 6.579 Charge balance pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 68°C) = 3442 - Density (g/cm³) = 0.98040 - Volume (L) = 1.05839 - Viscosity (mPa s) = 0.41884 + Specific Conductance (µS/cm, 68°C) = 3990 + Density (g/cm³) = 0.98037 + Volume (L) = 1.05843 + Viscosity (mPa s) = 0.41818 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.145e-02 Mass of water (kg) = 1.036e+00 @@ -3733,17 +3734,17 @@ Ca 1.147e-02 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) -H(0) 4.045e-33 - H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58 -O(0) 2.677e-15 - O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.71 +H(0) 4.040e-33 + H2 2.020e-33 2.035e-33 -32.695 -32.692 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.71 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19 - H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 43.16 - S-2 0.000e+00 0.000e+00 -103.325 -103.629 -0.304 (0) - (H2S)2 0.000e+00 0.000e+00 -197.759 -197.755 0.003 27.49 + HS- 0.000e+00 0.000e+00 -98.329 -98.410 -0.082 21.19 + H2S 0.000e+00 0.000e+00 -98.411 -98.408 0.003 43.16 + S-2 0.000e+00 0.000e+00 -103.327 -103.631 -0.304 (0) + (H2S)2 0.000e+00 0.000e+00 -197.763 -197.760 0.003 27.49 S(6) 1.147e-02 - SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 15.96 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 21.08 CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) @@ -3757,7 +3758,7 @@ S(6) 1.147e-02 H2(g) -29.55 -32.69 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O H2S(g) -97.06 -104.99 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 + O2(g) -11.78 -14.87 -3.08 O2 Sulfur -73.03 -69.03 4.00 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3788,10 +3789,10 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 pH = 6.570 Charge balance pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 69°C) = 3422 - Density (g/cm³) = 0.97981 - Volume (L) = 1.05900 - Viscosity (mPa s) = 0.41299 + Specific Conductance (µS/cm, 69°C) = 3969 + Density (g/cm³) = 0.97977 + Volume (L) = 1.05904 + Viscosity (mPa s) = 0.41236 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.086e-02 Mass of water (kg) = 1.036e+00 @@ -3816,17 +3817,17 @@ Ca 1.123e-02 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) -H(0) 5.360e-33 - H2 2.680e-33 2.699e-33 -32.572 -32.569 0.003 28.58 -O(0) 2.685e-15 - O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.75 +H(0) 5.355e-33 + H2 2.678e-33 2.697e-33 -32.572 -32.569 0.003 28.58 +O(0) 2.690e-15 + O2 1.345e-15 1.355e-15 -14.871 -14.868 0.003 32.75 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.935 -98.016 -0.081 21.17 - H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 43.27 - S-2 0.000e+00 0.000e+00 -102.922 -103.224 -0.302 (0) - (H2S)2 0.000e+00 0.000e+00 -196.959 -196.956 0.003 27.41 + HS- 0.000e+00 0.000e+00 -97.937 -98.018 -0.081 21.17 + H2S 0.000e+00 0.000e+00 -98.014 -98.010 0.003 43.27 + S-2 0.000e+00 0.000e+00 -102.923 -103.225 -0.302 (0) + (H2S)2 0.000e+00 0.000e+00 -196.962 -196.959 0.003 27.41 S(6) 1.123e-02 - SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 15.87 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 20.97 CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) @@ -3871,10 +3872,10 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 pH = 6.561 Charge balance pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 70°C) = 3401 - Density (g/cm³) = 0.97921 - Volume (L) = 1.05961 - Viscosity (mPa s) = 0.40729 + Specific Conductance (µS/cm, 70°C) = 3946 + Density (g/cm³) = 0.97917 + Volume (L) = 1.05965 + Viscosity (mPa s) = 0.40667 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.027e-02 Mass of water (kg) = 1.036e+00 @@ -3909,7 +3910,7 @@ S(-2) 0.000e+00 S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) (H2S)2 0.000e+00 0.000e+00 -196.159 -196.156 0.003 27.32 S(6) 1.099e-02 - SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 15.78 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 20.86 CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) @@ -3954,18 +3955,18 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 pH = 6.552 Charge balance pe = 7.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 71°C) = 3380 - Density (g/cm³) = 0.97861 - Volume (L) = 1.06023 - Viscosity (mPa s) = 0.40171 + Specific Conductance (µS/cm, 71°C) = 3924 + Density (g/cm³) = 0.97857 + Volume (L) = 1.06027 + Viscosity (mPa s) = 0.40112 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.969e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 71.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 14 Total H = 1.150124e+02 Total O = 5.755082e+01 @@ -3982,17 +3983,17 @@ Ca 1.076e-02 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) -H(0) 9.401e-33 - H2 4.700e-33 4.733e-33 -32.328 -32.325 0.003 28.58 -O(0) 2.683e-15 - O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83 +H(0) 9.405e-33 + H2 4.703e-33 4.735e-33 -32.328 -32.325 0.003 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.349e-15 -14.873 -14.870 0.003 32.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12 - H2S 0.000e+00 0.000e+00 -97.218 -97.215 0.003 43.48 - S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0) - (H2S)2 0.000e+00 0.000e+00 -195.362 -195.359 0.003 27.24 + HS- 0.000e+00 0.000e+00 -97.152 -97.232 -0.080 21.12 + H2S 0.000e+00 0.000e+00 -97.217 -97.215 0.003 43.48 + S-2 0.000e+00 0.000e+00 -102.114 -102.413 -0.299 (0) + (H2S)2 0.000e+00 0.000e+00 -195.361 -195.358 0.003 27.24 S(6) 1.076e-02 - SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 15.69 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 20.74 CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) @@ -4037,10 +4038,10 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 pH = 6.543 Charge balance pe = 7.926 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 72°C) = 3359 - Density (g/cm³) = 0.97800 - Volume (L) = 1.06086 - Viscosity (mPa s) = 0.39627 + Specific Conductance (µS/cm, 72°C) = 3900 + Density (g/cm³) = 0.97796 + Volume (L) = 1.06090 + Viscosity (mPa s) = 0.39569 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.912e-02 Mass of water (kg) = 1.036e+00 @@ -4071,11 +4072,11 @@ O(0) 3.505e-15 O2 1.752e-15 1.764e-15 -14.756 -14.753 0.003 32.87 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.998 -97.077 -0.080 21.10 - H2S 0.000e+00 0.000e+00 -97.057 -97.055 0.003 43.59 + H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 43.59 S-2 0.000e+00 0.000e+00 -101.948 -102.245 -0.297 (0) (H2S)2 0.000e+00 0.000e+00 -195.036 -195.033 0.003 27.16 S(6) 1.054e-02 - SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 15.60 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 20.63 CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) @@ -4120,10 +4121,10 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 pH = 6.534 Charge balance pe = 7.873 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 73°C) = 3337 - Density (g/cm³) = 0.97738 - Volume (L) = 1.06149 - Viscosity (mPa s) = 0.39095 + Specific Conductance (µS/cm, 73°C) = 3876 + Density (g/cm³) = 0.97735 + Volume (L) = 1.06153 + Viscosity (mPa s) = 0.39039 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.856e-02 Mass of water (kg) = 1.036e+00 @@ -4148,17 +4149,17 @@ Ca 1.031e-02 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) -H(0) 1.433e-32 - H2 7.164e-33 7.211e-33 -32.145 -32.142 0.003 28.58 -O(0) 3.504e-15 - O2 1.752e-15 1.764e-15 -14.756 -14.754 0.003 32.91 +H(0) 1.432e-32 + H2 7.162e-33 7.209e-33 -32.145 -32.142 0.003 28.58 +O(0) 3.506e-15 + O2 1.753e-15 1.765e-15 -14.756 -14.753 0.003 32.91 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -96.613 -96.692 -0.079 21.08 H2S 0.000e+00 0.000e+00 -96.667 -96.664 0.003 43.69 - S-2 0.000e+00 0.000e+00 -101.551 -101.846 -0.296 (0) - (H2S)2 0.000e+00 0.000e+00 -194.250 -194.247 0.003 27.07 + S-2 0.000e+00 0.000e+00 -101.551 -101.847 -0.296 (0) + (H2S)2 0.000e+00 0.000e+00 -194.251 -194.248 0.003 27.07 S(6) 1.031e-02 - SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 15.50 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 20.51 CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) @@ -4203,10 +4204,10 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 pH = 6.525 Charge balance pe = 7.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 74°C) = 3315 - Density (g/cm³) = 0.97677 - Volume (L) = 1.06213 - Viscosity (mPa s) = 0.38575 + Specific Conductance (µS/cm, 74°C) = 3852 + Density (g/cm³) = 0.97673 + Volume (L) = 1.06217 + Viscosity (mPa s) = 0.38521 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.802e-02 Mass of water (kg) = 1.036e+00 @@ -4231,17 +4232,17 @@ Ca 1.010e-02 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) -H(0) 2.167e-32 - H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 28.58 -O(0) 2.656e-15 - O2 1.328e-15 1.336e-15 -14.877 -14.874 0.003 32.95 +H(0) 2.168e-32 + H2 1.084e-32 1.091e-32 -31.965 -31.962 0.003 28.58 +O(0) 2.653e-15 + O2 1.326e-15 1.335e-15 -14.877 -14.875 0.003 32.95 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.989 -96.068 -0.079 21.05 - H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 43.79 - S-2 0.000e+00 0.000e+00 -100.915 -101.209 -0.294 (0) - (H2S)2 0.000e+00 0.000e+00 -192.987 -192.984 0.003 26.98 + HS- 0.000e+00 0.000e+00 -95.988 -96.067 -0.079 21.05 + H2S 0.000e+00 0.000e+00 -96.036 -96.034 0.003 43.79 + S-2 0.000e+00 0.000e+00 -100.914 -101.208 -0.294 (0) + (H2S)2 0.000e+00 0.000e+00 -192.985 -192.982 0.003 26.98 S(6) 1.010e-02 - SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 15.40 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 20.38 CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) @@ -4286,10 +4287,10 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 pH = 6.516 Charge balance pe = 7.738 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 3292 - Density (g/cm³) = 0.97614 - Volume (L) = 1.06278 - Viscosity (mPa s) = 0.38066 + Specific Conductance (µS/cm, 75°C) = 3827 + Density (g/cm³) = 0.97611 + Volume (L) = 1.06282 + Viscosity (mPa s) = 0.38014 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.748e-02 Mass of water (kg) = 1.036e+00 @@ -4314,17 +4315,17 @@ Ca 9.882e-03 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) -H(0) 2.852e-32 - H2 1.426e-32 1.435e-32 -31.846 -31.843 0.003 28.58 -O(0) 2.650e-15 - O2 1.325e-15 1.333e-15 -14.878 -14.875 0.003 32.99 +H(0) 2.849e-32 + H2 1.424e-32 1.433e-32 -31.846 -31.844 0.003 28.58 +O(0) 2.655e-15 + O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.99 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 21.03 - H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 43.89 - S-2 0.000e+00 0.000e+00 -100.521 -100.813 -0.293 (0) - (H2S)2 0.000e+00 0.000e+00 -192.206 -192.204 0.003 26.89 + HS- 0.000e+00 0.000e+00 -95.609 -95.687 -0.078 21.03 + H2S 0.000e+00 0.000e+00 -95.651 -95.648 0.003 43.89 + S-2 0.000e+00 0.000e+00 -100.523 -100.815 -0.293 (0) + (H2S)2 0.000e+00 0.000e+00 -192.210 -192.207 0.003 26.89 S(6) 9.882e-03 - SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 15.29 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 20.26 CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) @@ -4338,7 +4339,7 @@ S(6) 9.882e-03 H2(g) -28.71 -31.84 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O H2S(g) -94.26 -102.20 -7.94 H2S - O2(g) -11.78 -14.88 -3.10 O2 + O2(g) -11.78 -14.87 -3.10 O2 Sulfur -71.02 -67.14 3.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. diff --git a/ex2.sel b/ex2.sel index 7ec7fa6f..46d6a684 100644 --- a/ex2.sel +++ b/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 + 1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 - 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 - 1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 + 1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000 + 1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 - 1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 + 1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 - 1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 - 1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 - 1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000 - 1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 - 1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 + 1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000 + 1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000 + 1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000 + 1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000 + 1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 - 1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 - 1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 + 1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000 + 1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 - 1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 - 1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 - 1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000 - 1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000 - 1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000 - 1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000 - 1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 - 1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000 - 1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 - 1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 - 1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000 - 1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000 - 1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 - 1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 - 1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 - 1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350 - 1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446 - 1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 - 1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 - 1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733 - 1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 + 1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000 + 1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000 + 1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000 + 1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000 + 1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000 + 1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000 + 1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000 + 1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000 + 1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000 + 1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000 + 1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000 + 1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000 + 1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060 + 1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157 + 1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254 + 1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350 + 1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446 + 1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542 + 1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638 + 1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733 + 1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 - 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016 + 1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 - 1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 - 1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 + 1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297 + 1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 - 1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 - 1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667 - 1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758 - 1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 - 1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 + 1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575 + 1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667 + 1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758 + 1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850 + 1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941 diff --git a/ex20a.out b/ex20a.out index 629dc8c7..ce948b54 100644 --- a/ex20a.out +++ b/ex20a.out @@ -217,8 +217,8 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 -1.3101e-11 permil - R(18O) 2.00520e-03 -3.9447e-07 permil + R(D) 1.55760e-04 -6.6613e-13 permil + R(18O) 2.00520e-03 -3.9446e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil @@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0 +Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.2555e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha D HCO3-/H2O(l) 1 2.2549e-09 0 +Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (°C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 94 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.777e-27 - CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0) - CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0) +C(-4) 2.760e-27 + CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0) + CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) - HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) @@ -315,14 +315,14 @@ C(4) 1.984e-03 CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) + NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) - NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) Ca 3.098e-04 Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) @@ -332,21 +332,21 @@ Ca 3.098e-04 Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 5.656e-19 - HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) - D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0) +D(0) 5.647e-19 + HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) + D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 3.632e-15 - H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0) - HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) +H(0) 3.626e-15 + H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0) + HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) @@ -358,11 +358,11 @@ Na 1.385e-03 NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) -[13C](-4) 3.079e-29 - [13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0) - [13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0) + O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) +[13C](-4) 3.059e-29 + [13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0) + [13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -370,20 +370,20 @@ O(0) 0.000e+00 CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) - H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) - CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) - CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) - H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) @@ -392,11 +392,11 @@ O(0) 0.000e+00 H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) - HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -407,10 +407,10 @@ O(0) 0.000e+00 [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 - [13C]HD3(g) -36.47 -39.93 -3.46 [13C]HD3 + [13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] - [18O]2(g) -66.01 -68.30 -2.29 [18O]2 + [18O]2(g) -66.00 -68.29 -2.29 [18O]2 C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -421,8 +421,8 @@ O(0) 0.000e+00 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 CD4(g) -38.93 -41.79 -2.86 CD4 - CH2D2(g) -30.53 -34.17 -3.64 CH2D2 - CH3D(g) -26.90 -30.36 -3.46 CH3D + CH2D2(g) -30.54 -34.17 -3.64 CH2D2 + CH3D(g) -26.90 -30.37 -3.46 CH3D CH4(g) -23.70 -26.56 -2.86 CH4 CHD3(g) -34.52 -37.98 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 @@ -437,7 +437,7 @@ O(0) 0.000e+00 HD[18O](g) -7.75 -6.51 1.25 HD[18O] HDO(g) -5.05 -3.81 1.24 HDO O2(g) -60.01 -62.90 -2.89 O2 - O[18O](g) -62.71 -65.60 -2.89 O[18O] + O[18O](g) -62.70 -65.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex20b.out b/ex20b.out index 70043349..ac7b8d00 100644 --- a/ex20b.out +++ b/ex20b.out @@ -354,14 +354,14 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3067e-10 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -----------------------------Solution composition------------------------------ @@ -376,14 +376,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.247 Adjusted to redox equilibrium + pe = 0.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.367e-14 + Electrical balance (eq) = 3.883e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -397,44 +397,44 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.506e-28 - CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) +C(-4) 1.584e-27 + CH4 1.584e-27 1.584e-27 -26.800 -26.800 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.541e-16 - H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 9.704e-16 + H2 4.852e-16 4.854e-16 -15.314 -15.314 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) -[13C](-4) 1.038e-29 - [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) + O2 0.000e+00 0.000e+00 -61.754 -61.754 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) +[13C](-4) 1.729e-29 + [13C]H4 1.729e-29 1.729e-29 -28.762 -28.762 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -442,52 +442,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.824e-40 - [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.637e-39 + [14C]H4 1.637e-39 1.638e-39 -38.786 -38.786 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.154 -67.154 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.12 -28.98 -2.86 [13C]H4 + [13C]H4(g) -25.90 -28.76 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.15 -39.01 -2.86 [14C]H4 + [14C]H4(g) -35.93 -38.79 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.75 -67.04 -2.29 [18O]2 + [18O]2(g) -64.86 -67.15 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -501,14 +501,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.16 -27.02 -2.86 CH4 + CH4(g) -23.94 -26.80 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.22 -15.37 -3.15 H2 + H2(g) -12.16 -15.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.75 -61.64 -2.89 O2 - O[18O](g) -61.45 -64.34 -2.89 O[18O] + O2(g) -58.86 -61.75 -2.89 O2 + O[18O](g) -61.56 -64.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -617,10 +617,10 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9261e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -636,14 +636,14 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 0.081 Adjusted to redox equilibrium + pe = 0.013 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.501e-14 + Electrical balance (eq) = 3.897e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 5 Total H = 1.110126e+02 @@ -657,101 +657,101 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.780e-29 - CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) +C(-4) 6.181e-29 + CH4 6.181e-29 6.185e-29 -28.209 -28.209 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 3.309e-16 - H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +H(0) 4.517e-16 + H2 2.258e-16 2.260e-16 -15.646 -15.646 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) -[13C](-4) 1.945e-31 - [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) + O2 0.000e+00 0.000e+00 -61.090 -61.090 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) +[13C](-4) 6.753e-31 + [13C]H4 6.753e-31 6.758e-31 -30.170 -30.170 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.248 -40.248 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.490 -66.490 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -27.85 -30.71 -2.86 [13C]H4 + [13C]H4(g) -27.31 -30.17 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -37.93 -40.79 -2.86 [14C]H4 + [14C]H4(g) -37.39 -40.25 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -63.93 -66.22 -2.29 [18O]2 + [18O]2(g) -64.20 -66.49 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -765,14 +765,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -25.89 -28.75 -2.86 CH4 + CH4(g) -25.35 -28.21 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -12.63 -15.78 -3.15 H2 + H2(g) -12.50 -15.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.93 -60.82 -2.89 O2 - O[18O](g) -60.63 -63.52 -2.89 O[18O] + O2(g) -58.20 -61.09 -2.89 O2 + O[18O](g) -60.90 -63.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -876,12 +876,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -898,14 +898,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.498 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.766e-13 + Electrical balance (eq) = 5.037e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 17 Total H = 1.110126e+02 @@ -920,22 +920,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -944,62 +944,62 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.407e-39 - H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) -O(0) 1.679e-14 - O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) +H(0) 1.410e-39 + H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) +O(0) 1.673e-14 + O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.343e-17 - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) - [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.332e-17 + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -1033,7 +1033,7 @@ O(0) 1.679e-14 H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.18 -14.08 -2.89 O2 + O2(g) -11.19 -14.08 -2.89 O2 O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1138,12 +1138,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -1160,14 +1160,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -1182,22 +1182,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -1208,30 +1208,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.483e-39 - H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) -O(0) 1.510e-14 - O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) +H(0) 1.710e-39 + H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) +O(0) 1.136e-14 + O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -1239,52 +1239,52 @@ O(0) 1.510e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 3.007e-17 - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) - [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 0.001 (0) +[18O](0) 2.262e-17 + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) + [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.47 -124.33 -2.86 [13C]H4 + [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.64 -134.50 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + [18O]2(g) -17.36 -19.65 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -1298,14 +1298,14 @@ O(0) 1.510e-14 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.51 -122.37 -2.86 CH4 + CH4(g) -119.26 -122.12 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 + H2(g) -35.92 -39.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] + O2(g) -11.35 -14.25 -2.89 O2 + O[18O](g) -14.05 -16.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1412,12 +1412,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -1437,16 +1437,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.984 Adjusted to redox equilibrium + pe = 10.791 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1459,24 +1459,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.385 -122.384 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -1484,50 +1484,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.609e-39 - H2 8.044e-40 8.057e-40 -39.095 -39.094 0.001 (0) -O(0) 1.282e-14 - O2 6.385e-15 6.396e-15 -14.195 -14.194 0.001 (0) - O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) +H(0) 3.910e-39 + H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) +O(0) 2.171e-15 + O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.346 -124.345 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.553 -134.552 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) @@ -1536,29 +1536,29 @@ O(0) 1.282e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.553e-17 - O[18O] 2.548e-17 2.552e-17 -16.594 -16.593 0.001 (0) - [18O]2 2.542e-20 2.546e-20 -19.595 -19.594 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.323e-18 + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) + [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 + [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 + [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -17.30 -19.59 -2.29 [18O]2 + [18O]2(g) -18.08 -20.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -1572,14 +1572,14 @@ O(0) 1.282e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.52 -122.38 -2.86 CH4 + CH4(g) -117.98 -120.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 + H2(g) -35.56 -38.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.30 -14.19 -2.89 O2 - O[18O](g) -14.00 -16.89 -2.89 O[18O] + O2(g) -12.07 -14.97 -2.89 O2 + O[18O](g) -14.77 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1603,6 +1603,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1664,7 +1670,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09594e-02 -19.751 permil R(14C) CO2(aq) 6.25457e-13 53.19 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -1674,6 +1679,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10389e-02 -12.642 permil R(14C) CO3-2 6.34562e-13 53.964 pmc + R(13C) CH4(aq) 1.09594e-02 -19.751 permil + R(14C) CH4(aq) 6.25457e-13 53.19 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10766e-02 -9.2642 permil R(14C) Calcite 6.38911e-13 54.334 pmc @@ -1686,14 +1693,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1711,16 +1719,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.946 Adjusted to redox equilibrium + pe = -1.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 71 + Iterations = 133 (234 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1732,14 +1740,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.078 -122.078 0.001 (0) +C(-4) 1.346e-23 + CH4 1.346e-23 1.348e-23 -22.871 -22.870 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -1748,9 +1756,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -1758,23 +1766,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.919e-39 - H2 9.597e-40 9.612e-40 -39.018 -39.017 0.001 (0) -O(0) 9.008e-15 - O2 4.486e-15 4.493e-15 -14.348 -14.347 0.001 (0) - O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.039 -124.038 0.001 (0) +H(0) 1.216e-14 + H2 6.081e-15 6.091e-15 -14.216 -14.215 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.952 -63.951 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) +[13C](-4) 1.475e-25 + [13C]H4 1.475e-25 1.477e-25 -24.831 -24.831 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) @@ -1783,56 +1791,56 @@ O(0) 9.008e-15 CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.282 -134.281 0.001 (0) +[14C](-4) 8.417e-36 + [14C]H4 8.417e-36 8.431e-36 -35.075 -35.074 0.001 (0) [14C](4) 3.706e-15 H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0) - H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0) [14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0) [14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0) CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) - CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0) - H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.794e-17 - O[18O] 1.790e-17 1.793e-17 -16.747 -16.746 0.001 (0) - [18O]2 1.786e-20 1.789e-20 -19.748 -19.747 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.18 -124.04 -2.86 [13C]H4 + [13C]H4(g) -21.97 -24.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.42 -134.28 -2.86 [14C]H4 + [14C]H4(g) -32.21 -35.07 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -17.46 -19.75 -2.29 [18O]2 + [18O]2(g) -67.06 -69.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -1846,14 +1854,14 @@ O(0) 9.008e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.22 -122.08 -2.86 CH4 + CH4(g) -20.01 -22.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.87 -39.02 -3.15 H2 + H2(g) -11.07 -14.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.46 -14.35 -2.89 O2 - O[18O](g) -14.16 -17.05 -2.89 O[18O] + O2(g) -61.06 -63.95 -2.89 O2 + O[18O](g) -63.76 -66.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1968,14 +1976,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.2157e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6691e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.542e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1993,16 +2001,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.710 Adjusted to redox equilibrium + pe = -1.627 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 66 (167 overall) + Iterations = 79 (180 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2014,25 +2022,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.477e-21 - CH4 1.477e-21 1.480e-21 -20.831 -20.830 0.001 (0) +C(-4) 3.178e-22 + CH4 3.178e-22 3.183e-22 -21.498 -21.497 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2040,81 +2048,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.936e-14 - H2 1.968e-14 1.971e-14 -13.706 -13.705 0.001 (0) +H(0) 2.681e-14 + H2 1.340e-14 1.343e-14 -13.873 -13.872 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.972 -64.971 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) -[13C](-4) 1.620e-23 - [13C]H4 1.620e-23 1.623e-23 -22.790 -22.790 0.001 (0) + O2 0.000e+00 0.000e+00 -64.638 -64.638 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) +[13C](-4) 3.486e-24 + [13C]H4 3.486e-24 3.491e-24 -23.458 -23.457 0.001 (0) [13C](4) 6.453e-05 H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.543e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0) - H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) -[14C](-4) 8.511e-34 - [14C]H4 8.511e-34 8.525e-34 -33.070 -33.069 0.001 (0) +[14C](-4) 1.831e-34 + [14C]H4 1.831e-34 1.834e-34 -33.737 -33.737 0.001 (0) [14C](4) 3.414e-15 H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0) - H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0) [14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0) [14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0) CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0) + H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) - H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) [14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.371 -67.370 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.372 -70.371 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.038 -70.038 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.93 -22.79 -2.86 [13C]H4 + [13C]H4(g) -20.60 -23.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.21 -33.07 -2.86 [14C]H4 + [14C]H4(g) -30.88 -33.74 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -68.08 -70.37 -2.29 [18O]2 + [18O]2(g) -67.75 -70.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2128,14 +2136,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.97 -20.83 -2.86 CH4 + CH4(g) -18.64 -21.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -10.72 -13.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.08 -64.97 -2.89 O2 - O[18O](g) -64.78 -67.67 -2.89 O[18O] + O2(g) -61.75 -64.64 -2.89 O2 + O[18O](g) -64.45 -67.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2159,12 +2167,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 14. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -2250,14 +2252,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7215e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2275,16 +2277,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.918 Adjusted to redox equilibrium + pe = -1.851 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 176 (277 overall) + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2296,15 +2298,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.803e-20 - CH4 6.803e-20 6.814e-20 -19.167 -19.167 0.001 (0) +C(-4) 1.988e-20 + CH4 1.988e-20 1.991e-20 -19.702 -19.701 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2312,9 +2314,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2322,50 +2324,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.025e-13 - H2 5.127e-14 5.136e-14 -13.290 -13.289 0.001 (0) +H(0) 7.540e-14 + H2 3.770e-14 3.776e-14 -13.424 -13.423 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.804 -65.803 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) -[13C](-4) 7.468e-22 - [13C]H4 7.468e-22 7.481e-22 -21.127 -21.126 0.001 (0) + O2 0.000e+00 0.000e+00 -65.537 -65.536 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) +[13C](-4) 2.182e-22 + [13C]H4 2.182e-22 2.186e-22 -21.661 -21.660 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.546e-08 4.554e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.098e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 3.611e-32 - [14C]H4 3.611e-32 3.617e-32 -31.442 -31.442 0.001 (0) +[14C](-4) 1.055e-32 + [14C]H4 1.055e-32 1.057e-32 -31.977 -31.976 0.001 (0) [14C](4) 3.145e-15 H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0) - H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) - H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0) [14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0) [14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0) CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0) H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) @@ -2374,29 +2376,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.204 -71.203 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.937 -70.936 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.27 -21.13 -2.86 [13C]H4 + [13C]H4(g) -18.80 -21.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 + [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -68.91 -71.20 -2.29 [18O]2 + [18O]2(g) -68.65 -70.94 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2410,14 +2412,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.31 -19.17 -2.86 CH4 + CH4(g) -16.84 -19.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.14 -13.29 -3.15 H2 + H2(g) -10.27 -13.42 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.91 -65.80 -2.89 O2 - O[18O](g) -65.61 -68.50 -2.89 O[18O] + O2(g) -62.64 -65.54 -2.89 O2 + O[18O](g) -65.34 -68.24 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2526,14 +2528,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2551,16 +2553,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.984 Adjusted to redox equilibrium + pe = -1.832 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.829e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 47 + Iterations = 58 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2572,25 +2574,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.274e-19 - CH4 2.274e-19 2.277e-19 -18.643 -18.643 0.001 (0) +C(-4) 1.391e-20 + CH4 1.391e-20 1.393e-20 -19.857 -19.856 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2598,23 +2600,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.387e-13 - H2 6.933e-14 6.944e-14 -13.159 -13.158 0.001 (0) +H(0) 6.896e-14 + H2 3.448e-14 3.453e-14 -13.462 -13.462 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.066 -66.065 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) -[13C](-4) 2.498e-21 - [13C]H4 2.498e-21 2.502e-21 -20.602 -20.602 0.001 (0) + O2 0.000e+00 0.000e+00 -65.459 -65.458 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) +[13C](-4) 1.528e-22 + [13C]H4 1.528e-22 1.531e-22 -21.816 -21.815 0.001 (0) [13C](4) 6.463e-05 H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001 (0) @@ -2623,56 +2625,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 1.112e-31 - [14C]H4 1.112e-31 1.114e-31 -30.954 -30.953 0.001 (0) +[14C](-4) 6.801e-33 + [14C]H4 6.801e-33 6.812e-33 -32.167 -32.167 0.001 (0) [14C](4) 2.897e-15 H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0) - H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0) [14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) [14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0) CaH[14C]O2[18O]+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) - CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) CaH[14C][18O]O2+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0) - H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) [14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.465 -68.464 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.466 -71.465 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.859 -70.858 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.74 -20.60 -2.86 [13C]H4 + [13C]H4(g) -18.96 -21.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.09 -30.95 -2.86 [14C]H4 + [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -69.17 -71.47 -2.29 [18O]2 + [18O]2(g) -68.57 -70.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2686,14 +2688,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.78 -18.64 -2.86 CH4 + CH4(g) -17.00 -19.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.01 -13.16 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.17 -66.06 -2.89 O2 - O[18O](g) -65.87 -68.77 -2.89 O[18O] + O2(g) -62.57 -65.46 -2.89 O2 + O[18O](g) -65.27 -68.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2802,14 +2804,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6473e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2827,16 +2829,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.979 Adjusted to redox equilibrium + pe = -1.890 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2848,15 +2850,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.099e-19 - CH4 2.099e-19 2.102e-19 -18.678 -18.677 0.001 (0) +C(-4) 4.094e-20 + CH4 4.094e-20 4.101e-20 -19.388 -19.387 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -2864,9 +2866,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -2874,81 +2876,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.359e-13 - H2 6.796e-14 6.807e-14 -13.168 -13.167 0.001 (0) +H(0) 9.032e-14 + H2 4.516e-14 4.524e-14 -13.345 -13.345 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.048 -66.048 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) -[13C](-4) 2.308e-21 - [13C]H4 2.308e-21 2.312e-21 -20.637 -20.636 0.001 (0) + O2 0.000e+00 0.000e+00 -65.693 -65.693 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) +[13C](-4) 4.501e-22 + [13C]H4 4.501e-22 4.509e-22 -21.347 -21.346 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 9.456e-32 - [14C]H4 9.456e-32 9.471e-32 -31.024 -31.024 0.001 (0) +[14C](-4) 1.844e-32 + [14C]H4 1.844e-32 1.847e-32 -31.734 -31.733 0.001 (0) [14C](4) 2.669e-15 H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0) - H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) [14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0) CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0) + H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) - H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) [14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.447 -68.447 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.448 -71.448 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.093 -71.093 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.78 -20.64 -2.86 [13C]H4 + [13C]H4(g) -18.49 -21.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.16 -31.02 -2.86 [14C]H4 + [14C]H4(g) -28.87 -31.73 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -69.16 -71.45 -2.29 [18O]2 + [18O]2(g) -68.80 -71.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2962,14 +2964,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.82 -18.68 -2.86 CH4 + CH4(g) -16.53 -19.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.02 -13.17 -3.15 H2 + H2(g) -10.19 -13.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.16 -66.05 -2.89 O2 - O[18O](g) -65.86 -68.75 -2.89 O[18O] + O2(g) -62.80 -65.69 -2.89 O2 + O[18O](g) -65.50 -68.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3078,14 +3080,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7083e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7113e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3434e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3103,16 +3105,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium + pe = -1.781 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 56 + Iterations = 86 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3124,25 +3126,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.521e-20 - CH4 3.521e-20 3.527e-20 -19.453 -19.453 0.001 (0) +C(-4) 5.433e-21 + CH4 5.433e-21 5.442e-21 -20.265 -20.264 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3150,50 +3152,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.698e-14 - H2 4.349e-14 4.356e-14 -13.362 -13.361 0.001 (0) +H(0) 5.451e-14 + H2 2.726e-14 2.730e-14 -13.565 -13.564 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.661 -65.660 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) -[13C](-4) 3.874e-22 - [13C]H4 3.874e-22 3.881e-22 -21.412 -21.411 0.001 (0) + O2 0.000e+00 0.000e+00 -65.255 -65.254 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) +[13C](-4) 5.977e-23 + [13C]H4 5.977e-23 5.987e-23 -22.224 -22.223 0.001 (0) [13C](4) 6.471e-05 H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.556e-08 4.563e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.104e-08 2.175e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 1.461e-32 - [14C]H4 1.461e-32 1.464e-32 -31.835 -31.835 0.001 (0) +[14C](-4) 2.255e-33 + [14C]H4 2.255e-33 2.258e-33 -32.647 -32.646 0.001 (0) [14C](4) 2.459e-15 H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0) - H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) - H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0) [14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0) [14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0) CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0) H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) @@ -3202,29 +3204,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.060 -68.059 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.061 -71.060 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.655 -70.654 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]H4(g) -19.36 -22.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.97 -31.83 -2.86 [14C]H4 + [14C]H4(g) -29.79 -32.65 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -68.36 -70.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3238,14 +3240,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 + CH4(g) -17.40 -20.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.41 -13.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] + O2(g) -62.36 -65.25 -2.89 O2 + O[18O](g) -65.06 -67.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3269,6 +3271,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3354,14 +3362,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5409e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6107e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3379,16 +3387,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.901 Adjusted to redox equilibrium + pe = -1.754 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 99 (200 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3400,14 +3408,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.008e-20 - CH4 5.008e-20 5.016e-20 -19.300 -19.300 0.001 (0) +C(-4) 3.311e-21 + CH4 3.311e-21 3.316e-21 -20.480 -20.479 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -3416,9 +3424,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3426,23 +3434,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.499e-14 - H2 4.749e-14 4.757e-14 -13.323 -13.323 0.001 (0) +H(0) 4.817e-14 + H2 2.408e-14 2.412e-14 -13.618 -13.618 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.737 -65.736 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) -[13C](-4) 5.513e-22 - [13C]H4 5.513e-22 5.522e-22 -21.259 -21.258 0.001 (0) + O2 0.000e+00 0.000e+00 -65.147 -65.147 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) +[13C](-4) 3.644e-23 + [13C]H4 3.644e-23 3.650e-23 -22.438 -22.438 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0) @@ -3451,56 +3459,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) -[14C](-4) 1.915e-32 - [14C]H4 1.915e-32 1.918e-32 -31.718 -31.717 0.001 (0) +[14C](-4) 1.266e-33 + [14C]H4 1.266e-33 1.268e-33 -32.898 -32.897 0.001 (0) [14C](4) 2.265e-15 H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0) - H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0) [14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0) [14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0) CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0) - H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) [14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.136 -68.135 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.137 -71.137 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.547 -70.547 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.40 -21.26 -2.86 [13C]H4 + [13C]H4(g) -19.58 -22.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -28.86 -31.72 -2.86 [14C]H4 + [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -68.85 -71.14 -2.29 [18O]2 + [18O]2(g) -68.26 -70.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3514,14 +3522,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.44 -19.30 -2.86 CH4 + CH4(g) -17.62 -20.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.17 -13.32 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.84 -65.74 -2.89 O2 - O[18O](g) -65.54 -68.44 -2.89 O[18O] + O2(g) -62.25 -65.15 -2.89 O2 + O[18O](g) -64.95 -67.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3545,6 +3553,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3630,14 +3644,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6324e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7043e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3655,16 +3669,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.911 Adjusted to redox equilibrium + pe = -1.824 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3676,25 +3690,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.028e-20 - CH4 6.028e-20 6.038e-20 -19.220 -19.219 0.001 (0) +C(-4) 1.204e-20 + CH4 1.204e-20 1.206e-20 -19.919 -19.919 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3702,81 +3716,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.950e-14 - H2 4.975e-14 4.983e-14 -13.303 -13.303 0.001 (0) +H(0) 6.651e-14 + H2 3.326e-14 3.331e-14 -13.478 -13.477 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.777 -65.777 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) -[13C](-4) 6.640e-22 - [13C]H4 6.640e-22 6.651e-22 -21.178 -21.177 0.001 (0) + O2 0.000e+00 0.000e+00 -65.428 -65.427 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) +[13C](-4) 1.326e-22 + [13C]H4 1.326e-22 1.328e-22 -21.878 -21.877 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.568e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 2.123e-32 - [14C]H4 2.123e-32 2.127e-32 -31.673 -31.672 0.001 (0) +[14C](-4) 4.239e-33 + [14C]H4 4.239e-33 4.246e-33 -32.373 -32.372 0.001 (0) [14C](4) 2.087e-15 H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0) - H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0) [14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0) [14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0) CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0) + H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) - H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) [14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.176 -68.176 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.177 -71.177 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.828 -70.827 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 + [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.81 -31.67 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -68.89 -71.18 -2.29 [18O]2 + [18O]2(g) -68.54 -70.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3790,14 +3804,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.36 -19.22 -2.86 CH4 + CH4(g) -17.06 -19.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.15 -13.30 -3.15 H2 + H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.88 -65.78 -2.89 O2 - O[18O](g) -65.58 -68.48 -2.89 O[18O] + O2(g) -62.53 -65.43 -2.89 O2 + O[18O](g) -65.23 -68.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3912,14 +3926,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7133e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.65e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3937,16 +3951,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.943 Adjusted to redox equilibrium + pe = -1.903 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.828e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 93 (194 overall) + Iterations = 104 (205 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3958,15 +3972,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.074e-19 - CH4 1.074e-19 1.076e-19 -18.969 -18.968 0.001 (0) +C(-4) 5.185e-20 + CH4 5.185e-20 5.194e-20 -19.285 -19.285 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -3974,9 +3988,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -3984,50 +3998,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.149e-13 - H2 5.747e-14 5.757e-14 -13.241 -13.240 0.001 (0) +H(0) 9.582e-14 + H2 4.791e-14 4.799e-14 -13.320 -13.319 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.903 -65.902 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) -[13C](-4) 1.183e-21 - [13C]H4 1.183e-21 1.185e-21 -20.927 -20.926 0.001 (0) + O2 0.000e+00 0.000e+00 -65.745 -65.744 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) +[13C](-4) 5.714e-22 + [13C]H4 5.714e-22 5.723e-22 -21.243 -21.242 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 3.485e-32 - [14C]H4 3.485e-32 3.490e-32 -31.458 -31.457 0.001 (0) +[14C](-4) 1.682e-32 + [14C]H4 1.682e-32 1.685e-32 -31.774 -31.773 0.001 (0) [14C](4) 1.922e-15 H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0) - H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) - H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0) [14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0) [14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0) CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) - CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0) H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) @@ -4036,29 +4050,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.302 -68.301 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.303 -71.302 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.145 -71.144 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 + [13C]H4(g) -18.38 -21.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.60 -31.46 -2.86 [14C]H4 + [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -69.01 -71.30 -2.29 [18O]2 + [18O]2(g) -68.85 -71.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4072,14 +4086,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.11 -18.97 -2.86 CH4 + CH4(g) -16.42 -19.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.09 -13.24 -3.15 H2 + H2(g) -10.17 -13.32 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.01 -65.90 -2.89 O2 - O[18O](g) -65.71 -68.60 -2.89 O[18O] + O2(g) -62.85 -65.74 -2.89 O2 + O[18O](g) -65.55 -68.44 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4103,6 +4117,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 21. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4188,14 +4208,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.567e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4213,16 +4233,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.923 Adjusted to redox equilibrium + pe = -1.728 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Iterations = 132 (233 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4234,25 +4254,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.443e-20 - CH4 7.443e-20 7.455e-20 -19.128 -19.128 0.001 (0) +C(-4) 2.058e-21 + CH4 2.058e-21 2.062e-21 -20.687 -20.686 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4260,23 +4280,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.049e-13 - H2 5.244e-14 5.253e-14 -13.280 -13.280 0.001 (0) +H(0) 4.277e-14 + H2 2.138e-14 2.142e-14 -13.670 -13.669 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.823 -65.823 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) -[13C](-4) 8.206e-22 - [13C]H4 8.206e-22 8.219e-22 -21.086 -21.085 0.001 (0) + O2 0.000e+00 0.000e+00 -65.044 -65.043 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) +[13C](-4) 2.269e-23 + [13C]H4 2.269e-23 2.273e-23 -22.644 -22.643 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) @@ -4285,56 +4305,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 2.225e-32 - [14C]H4 2.225e-32 2.228e-32 -31.653 -31.652 0.001 (0) +[14C](-4) 6.152e-34 + [14C]H4 6.152e-34 6.162e-34 -33.211 -33.210 0.001 (0) [14C](4) 1.771e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0) - H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0) [14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0) - H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) [14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.222 -68.222 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.223 -71.223 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.444 -70.443 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.23 -21.09 -2.86 [13C]H4 + [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]H4(g) -30.35 -33.21 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -68.93 -71.22 -2.29 [18O]2 + [18O]2(g) -68.15 -70.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4348,14 +4368,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.27 -19.13 -2.86 CH4 + CH4(g) -17.83 -20.69 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.13 -13.28 -3.15 H2 + H2(g) -10.52 -13.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.93 -65.82 -2.89 O2 - O[18O](g) -65.63 -68.52 -2.89 O[18O] + O2(g) -62.15 -65.04 -2.89 O2 + O[18O](g) -64.85 -67.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4446,6 +4466,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9955 permil R(13C) CO2(aq) 1.10294e-02 -13.486 permil R(14C) CO2(aq) 2.75358e-13 23.417 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -4455,8 +4476,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9955 permil R(13C) CO3-2 1.11094e-02 -6.3315 permil R(14C) CO3-2 2.79366e-13 23.758 pmc - R(13C) CH4(aq) 1.10294e-02 -13.486 permil - R(14C) CH4(aq) 2.75358e-13 23.417 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11474e-02 -2.9325 permil R(14C) Calcite 2.81281e-13 23.921 pmc @@ -4469,15 +4488,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6652e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4495,16 +4513,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.837 Adjusted to redox equilibrium + pe = 10.737 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 90 (191 overall) + Iterations = 134 (235 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4516,15 +4534,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.531e-20 - CH4 1.531e-20 1.533e-20 -19.815 -19.814 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.404 -120.403 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -4532,9 +4550,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4542,81 +4560,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.063e-14 - H2 3.531e-14 3.537e-14 -13.452 -13.451 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.480 -65.479 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) -[13C](-4) 1.688e-22 - [13C]H4 1.688e-22 1.691e-22 -21.773 -21.772 0.001 (0) +H(0) 5.032e-39 + H2 2.516e-39 2.520e-39 -38.599 -38.599 0.001 (0) +O(0) 1.311e-15 + O2 6.527e-16 6.537e-16 -15.185 -15.185 0.001 (0) + O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.362 -122.361 0.001 (0) [13C](4) 6.488e-05 H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 4.215e-33 - [14C]H4 4.215e-33 4.222e-33 -32.375 -32.374 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.964 -132.963 0.001 (0) [14C](4) 1.631e-15 H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0) - H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) - H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0) [14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0) [14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0) CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0) + H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) - H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) [14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.879 -67.878 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.880 -70.879 0.001 (0) +[18O](0) 2.610e-18 + O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) + [18O]2 2.598e-21 2.602e-21 -20.585 -20.585 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.91 -21.77 -2.86 [13C]H4 + [13C]H4(g) -119.50 -122.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 + [14C]H4(g) -130.10 -132.96 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -68.59 -70.88 -2.29 [18O]2 + [18O]2(g) -18.29 -20.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4630,14 +4648,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.95 -19.81 -2.86 CH4 + CH4(g) -117.54 -120.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.30 -13.45 -3.15 H2 + H2(g) -35.45 -38.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.59 -65.48 -2.89 O2 - O[18O](g) -65.29 -68.18 -2.89 O[18O] + O2(g) -12.29 -15.18 -2.89 O2 + O[18O](g) -14.99 -17.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4661,6 +4679,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 23. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4746,14 +4770,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5774e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4771,16 +4795,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.891 Adjusted to redox equilibrium + pe = -1.621 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 94 + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4792,25 +4816,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.135e-20 - CH4 4.135e-20 4.142e-20 -19.384 -19.383 0.001 (0) +C(-4) 2.835e-22 + CH4 2.835e-22 2.840e-22 -21.547 -21.547 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -4818,50 +4842,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.055e-14 - H2 4.527e-14 4.535e-14 -13.344 -13.343 0.001 (0) +H(0) 2.606e-14 + H2 1.303e-14 1.305e-14 -13.885 -13.884 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.696 -65.695 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) -[13C](-4) 4.563e-22 - [13C]H4 4.563e-22 4.570e-22 -21.341 -21.340 0.001 (0) + O2 0.000e+00 0.000e+00 -64.614 -64.613 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) +[13C](-4) 3.128e-24 + [13C]H4 3.128e-24 3.133e-24 -23.505 -23.504 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 1.049e-32 - [14C]H4 1.049e-32 1.051e-32 -31.979 -31.979 0.001 (0) +[14C](-4) 7.191e-35 + [14C]H4 7.191e-35 7.203e-35 -34.143 -34.142 0.001 (0) [14C](4) 1.503e-15 H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0) - H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0) [14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0) [14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0) CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) - CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0) H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) @@ -4870,29 +4894,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.095 -68.094 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.096 -71.095 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.014 -70.013 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.48 -21.34 -2.86 [13C]H4 + [13C]H4(g) -20.64 -23.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 + [14C]H4(g) -31.28 -34.14 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -68.80 -71.09 -2.29 [18O]2 + [18O]2(g) -67.72 -70.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4906,14 +4930,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.52 -19.38 -2.86 CH4 + CH4(g) -18.69 -21.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.73 -13.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.80 -65.69 -2.89 O2 - O[18O](g) -65.50 -68.39 -2.89 O[18O] + O2(g) -61.72 -64.61 -2.89 O2 + O[18O](g) -64.42 -67.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4937,12 +4961,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 24. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5028,14 +5046,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7513e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.535e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5053,16 +5071,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.767 Adjusted to redox equilibrium + pe = -1.735 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 (199 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5074,14 +5092,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.221e-21 - CH4 4.221e-21 4.228e-21 -20.375 -20.374 0.001 (0) +C(-4) 2.331e-21 + CH4 2.331e-21 2.334e-21 -20.633 -20.632 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -5090,9 +5108,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5100,23 +5118,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.118e-14 - H2 2.559e-14 2.563e-14 -13.592 -13.591 0.001 (0) +H(0) 4.412e-14 + H2 2.206e-14 2.210e-14 -13.656 -13.656 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.200 -65.199 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) -[13C](-4) 4.659e-23 - [13C]H4 4.659e-23 4.667e-23 -22.332 -22.331 0.001 (0) + O2 0.000e+00 0.000e+00 -65.071 -65.070 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) +[13C](-4) 2.572e-23 + [13C]H4 2.572e-23 2.577e-23 -22.590 -22.589 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -5125,56 +5143,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 9.864e-34 - [14C]H4 9.864e-34 9.880e-34 -33.006 -33.005 0.001 (0) +[14C](-4) 5.446e-34 + [14C]H4 5.446e-34 5.455e-34 -33.264 -33.263 0.001 (0) [14C](4) 1.385e-15 H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0) - H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0) [14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0) [14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0) CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0) - H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) [14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.599 -67.598 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.600 -70.599 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.471 -70.470 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.47 -22.33 -2.86 [13C]H4 + [13C]H4(g) -19.73 -22.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.15 -33.01 -2.86 [14C]H4 + [14C]H4(g) -30.40 -33.26 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -68.31 -70.60 -2.29 [18O]2 + [18O]2(g) -68.18 -70.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5188,14 +5206,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.51 -20.37 -2.86 CH4 + CH4(g) -17.77 -20.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.44 -13.59 -3.15 H2 + H2(g) -10.51 -13.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.31 -65.20 -2.89 O2 - O[18O](g) -65.01 -67.90 -2.89 O[18O] + O2(g) -62.18 -65.07 -2.89 O2 + O[18O](g) -64.88 -67.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5280,6 +5298,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9951 permil R(13C) CO2(aq) 1.10415e-02 -12.409 permil R(14C) CO2(aq) 2.15280e-13 18.308 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil @@ -5289,8 +5308,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9951 permil R(13C) CO3-2 1.11215e-02 -5.2466 permil R(14C) CO3-2 2.18414e-13 18.574 pmc - R(13C) CH4(aq) 1.10415e-02 -12.409 permil - R(14C) CH4(aq) 2.15280e-13 18.308 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11596e-02 -1.8439 permil R(14C) Calcite 2.19911e-13 18.702 pmc @@ -5303,15 +5320,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6316e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.69e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5329,16 +5345,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.633 Adjusted to redox equilibrium + pe = 10.863 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5350,25 +5366,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.551e-22 - CH4 3.551e-22 3.556e-22 -21.450 -21.449 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.419 -121.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5376,81 +5392,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.756e-14 - H2 1.378e-14 1.380e-14 -13.861 -13.860 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.663 -64.662 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) -[13C](-4) 3.920e-24 - [13C]H4 3.920e-24 3.927e-24 -23.407 -23.406 0.001 (0) +H(0) 2.805e-39 + H2 1.402e-39 1.405e-39 -38.853 -38.852 0.001 (0) +O(0) 4.218e-15 + O2 2.101e-15 2.104e-15 -14.678 -14.677 0.001 (0) + O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.376 -123.376 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) -[14C](-4) 7.644e-35 - [14C]H4 7.644e-35 7.656e-35 -34.117 -34.116 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.086 -134.086 0.001 (0) [14C](4) 1.275e-15 H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0) - H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) - H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0) [14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0) [14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0) CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) - CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0) + H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) - H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) [14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.062 -67.061 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.063 -70.062 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.400e-18 + O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) + [18O]2 8.363e-21 8.377e-21 -20.078 -20.077 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.55 -23.41 -2.86 [13C]H4 + [13C]H4(g) -120.52 -123.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 + [14C]H4(g) -131.23 -134.09 -2.86 [14C]H4 [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -67.77 -70.06 -2.29 [18O]2 + [18O]2(g) -17.79 -20.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5464,14 +5480,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.59 -21.45 -2.86 CH4 + CH4(g) -118.56 -121.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.71 -13.86 -3.15 H2 + H2(g) -35.70 -38.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.77 -64.66 -2.89 O2 - O[18O](g) -64.47 -67.36 -2.89 O[18O] + O2(g) -11.78 -14.68 -2.89 O2 + O[18O](g) -14.48 -17.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5495,6 +5511,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5578,12 +5600,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2614e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7759e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9051e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5603,16 +5625,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.895 Adjusted to redox equilibrium + pe = 10.954 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5625,14 +5647,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.670 -121.669 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.147 -122.147 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -5640,9 +5662,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5650,50 +5672,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.428e-39 - H2 1.214e-39 1.216e-39 -38.916 -38.915 0.001 (0) -O(0) 5.627e-15 - O2 2.803e-15 2.807e-15 -14.552 -14.552 0.001 (0) - O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) +H(0) 1.845e-39 + H2 9.224e-40 9.239e-40 -39.035 -39.034 0.001 (0) +O(0) 9.751e-15 + O2 4.856e-15 4.864e-15 -14.314 -14.313 0.001 (0) + O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.627 -123.626 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.104 -124.103 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.372 -134.372 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.850 -134.849 0.001 (0) [14C](4) 1.175e-15 H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0) - H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) [14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0) [14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0) CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) - CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0) H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) @@ -5702,29 +5724,29 @@ O(0) 5.627e-15 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.121e-17 - O[18O] 1.118e-17 1.120e-17 -16.951 -16.951 0.001 (0) - [18O]2 1.116e-20 1.117e-20 -19.952 -19.952 0.001 (0) +[18O](0) 1.942e-17 + O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) + [18O]2 1.933e-20 1.936e-20 -19.714 -19.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.77 -123.63 -2.86 [13C]H4 + [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -131.51 -134.37 -2.86 [14C]H4 + [14C]H4(g) -131.99 -134.85 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -17.66 -19.95 -2.29 [18O]2 + [18O]2(g) -17.42 -19.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5738,14 +5760,14 @@ O(0) 5.627e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.81 -121.67 -2.86 CH4 + CH4(g) -119.29 -122.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.77 -38.92 -3.15 H2 + H2(g) -35.88 -39.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.66 -14.55 -2.89 O2 - O[18O](g) -14.36 -17.25 -2.89 O[18O] + O2(g) -11.42 -14.31 -2.89 O2 + O[18O](g) -14.12 -17.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5852,12 +5874,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7135e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7033e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5877,16 +5899,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.019 Adjusted to redox equilibrium + pe = 10.999 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 87 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5899,24 +5921,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.665 -122.664 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.504 -122.503 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -5924,23 +5946,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.370e-39 - H2 6.848e-40 6.859e-40 -39.164 -39.164 0.001 (0) -O(0) 1.769e-14 - O2 8.810e-15 8.824e-15 -14.055 -14.054 0.001 (0) - O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) +H(0) 1.503e-39 + H2 7.513e-40 7.525e-40 -39.124 -39.123 0.001 (0) +O(0) 1.470e-14 + O2 7.320e-15 7.332e-15 -14.136 -14.135 0.001 (0) + O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.460 -124.460 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -5949,56 +5971,56 @@ O(0) 1.769e-14 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.403 -135.402 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.242 -135.241 0.001 (0) [14C](4) 1.082e-15 H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0) - H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) - H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) [14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0) [14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0) CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0) - H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) [14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.522e-17 - O[18O] 3.515e-17 3.521e-17 -16.454 -16.453 0.001 (0) - [18O]2 3.507e-20 3.513e-20 -19.455 -19.454 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.927e-17 + O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) + [18O]2 2.914e-20 2.919e-20 -19.536 -19.535 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.76 -124.62 -2.86 [13C]H4 + [13C]H4(g) -121.60 -124.46 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 + [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + [18O]2(g) -17.24 -19.53 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6012,14 +6034,14 @@ O(0) 1.769e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.80 -122.66 -2.86 CH4 + CH4(g) -119.64 -122.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.01 -39.16 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.16 -14.05 -2.89 O2 - O[18O](g) -13.86 -16.75 -2.89 O[18O] + O2(g) -11.24 -14.13 -2.89 O2 + O[18O](g) -13.94 -16.83 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6043,6 +6065,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6126,12 +6154,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2777e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6151,16 +6179,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.020 Adjusted to redox equilibrium + pe = 11.044 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.844e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 78 (179 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6173,14 +6201,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.673 -122.673 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.860 -122.859 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -6188,9 +6216,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6198,81 +6226,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.363e-39 - H2 6.814e-40 6.825e-40 -39.167 -39.166 0.001 (0) -O(0) 1.787e-14 - O2 8.897e-15 8.912e-15 -14.051 -14.050 0.001 (0) - O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) +H(0) 1.224e-39 + H2 6.120e-40 6.130e-40 -39.213 -39.213 0.001 (0) +O(0) 2.215e-14 + O2 1.103e-14 1.105e-14 -13.957 -13.957 0.001 (0) + O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.630 -124.629 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.817 -124.816 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.447 -135.446 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.634 -135.633 0.001 (0) [14C](4) 9.972e-16 H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0) - H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) - H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0) [14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0) [14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0) CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) - CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0) + H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) - H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) [14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.557e-17 - O[18O] 3.550e-17 3.556e-17 -16.450 -16.449 0.001 (0) - [18O]2 3.542e-20 3.548e-20 -19.451 -19.450 0.001 (0) +[18O](0) 4.411e-17 + O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) + [18O]2 4.391e-20 4.399e-20 -19.357 -19.357 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.77 -124.63 -2.86 [13C]H4 + [13C]H4(g) -121.96 -124.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -132.59 -135.45 -2.86 [14C]H4 + [14C]H4(g) -132.77 -135.63 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6286,14 +6314,14 @@ O(0) 1.787e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.81 -122.67 -2.86 CH4 + CH4(g) -120.00 -122.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 + H2(g) -36.06 -39.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.16 -14.05 -2.89 O2 - O[18O](g) -13.86 -16.75 -2.89 O[18O] + O2(g) -11.06 -13.96 -2.89 O2 + O[18O](g) -13.76 -16.66 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6317,12 +6345,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 29. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6406,12 +6428,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2504e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5867e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6431,16 +6453,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.972 Adjusted to redox equilibrium + pe = 10.751 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 112 (213 overall) + Iterations = 70 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6453,24 +6475,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.285 -122.284 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.523 -120.522 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6478,50 +6500,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.704e-39 - H2 8.522e-40 8.536e-40 -39.069 -39.069 0.001 (0) -O(0) 1.142e-14 - O2 5.689e-15 5.698e-15 -14.245 -14.244 0.001 (0) - O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) +H(0) 4.699e-39 + H2 2.349e-39 2.353e-39 -38.629 -38.628 0.001 (0) +O(0) 1.503e-15 + O2 7.485e-16 7.497e-16 -15.126 -15.125 0.001 (0) + O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.241 -124.241 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.480 -122.479 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.094 -135.094 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.333 -133.332 0.001 (0) [14C](4) 9.186e-16 H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0) - H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) - H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0) [14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0) [14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0) CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0) H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) @@ -6530,29 +6552,29 @@ O(0) 1.142e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.274e-17 - O[18O] 2.270e-17 2.274e-17 -16.644 -16.643 0.001 (0) - [18O]2 2.264e-20 2.268e-20 -19.645 -19.644 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.993e-18 + O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) + [18O]2 2.980e-21 2.984e-21 -20.526 -20.525 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.38 -124.24 -2.86 [13C]H4 + [13C]H4(g) -119.62 -122.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 + [14C]H4(g) -130.47 -133.33 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + [18O]2(g) -18.23 -20.53 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6566,14 +6588,14 @@ O(0) 1.142e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.42 -122.28 -2.86 CH4 + CH4(g) -117.66 -120.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.92 -39.07 -3.15 H2 + H2(g) -35.48 -38.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -12.23 -15.13 -2.89 O2 + O[18O](g) -14.93 -17.83 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6658,6 +6680,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99519e-03 -4.9944 permil R(13C) CO2(aq) 1.10560e-02 -11.109 permil R(14C) CO2(aq) 1.42838e-13 12.147 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil @@ -6667,8 +6690,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9944 permil R(13C) CO3-2 1.11362e-02 -3.937 permil R(14C) CO3-2 1.44918e-13 12.324 pmc - R(13C) CH4(aq) 1.10560e-02 -11.109 permil - R(14C) CH4(aq) 1.42838e-13 12.147 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11743e-02 -0.52978 permil R(14C) Calcite 1.45911e-13 12.409 pmc @@ -6681,15 +6702,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2877e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7228e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7185e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6707,16 +6727,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.294 Adjusted to redox equilibrium + pe = 10.739 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 74 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6728,14 +6748,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.922e-25 - CH4 6.922e-25 6.933e-25 -24.160 -24.159 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.427 -120.426 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -6744,9 +6764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -6754,23 +6774,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.792e-15 - H2 2.896e-15 2.901e-15 -14.538 -14.537 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.307 -63.307 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) -[13C](-4) 7.653e-27 - [13C]H4 7.653e-27 7.665e-27 -26.116 -26.115 0.001 (0) +H(0) 4.967e-39 + H2 2.483e-39 2.488e-39 -38.605 -38.604 0.001 (0) +O(0) 1.345e-15 + O2 6.699e-16 6.710e-16 -15.174 -15.173 0.001 (0) + O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.383 -122.382 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -6779,56 +6799,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 9.887e-38 - [14C]H4 9.887e-38 9.903e-38 -37.005 -37.004 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.272 -133.271 0.001 (0) [14C](4) 8.462e-16 H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0) - H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) - H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0) [14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0) [14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0) CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) - CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0) - H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) [14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.706 -65.706 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.708 -68.707 0.001 (0) +[18O](0) 2.678e-18 + O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) + [18O]2 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.26 -26.12 -2.86 [13C]H4 + [13C]H4(g) -119.52 -122.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -34.14 -37.00 -2.86 [14C]H4 + [14C]H4(g) -130.41 -133.27 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -66.42 -68.71 -2.29 [18O]2 + [18O]2(g) -18.28 -20.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6842,14 +6862,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.30 -24.16 -2.86 CH4 + CH4(g) -117.57 -120.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.39 -14.54 -3.15 H2 + H2(g) -35.45 -38.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.41 -63.31 -2.89 O2 - O[18O](g) -63.11 -66.01 -2.89 O[18O] + O2(g) -12.28 -15.17 -2.89 O2 + O[18O](g) -14.98 -17.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6873,12 +6893,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 31. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6964,14 +6978,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5865e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -6989,16 +7003,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.706 Adjusted to redox equilibrium + pe = -1.504 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 86 (187 overall) + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7010,25 +7024,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.370e-21 - CH4 1.370e-21 1.373e-21 -20.863 -20.862 0.001 (0) +C(-4) 3.301e-23 + CH4 3.301e-23 3.306e-23 -22.481 -22.481 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7036,81 +7050,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.863e-14 - H2 1.932e-14 1.935e-14 -13.714 -13.713 0.001 (0) +H(0) 1.522e-14 + H2 7.610e-15 7.622e-15 -14.119 -14.118 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.956 -64.955 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) -[13C](-4) 1.515e-23 - [13C]H4 1.515e-23 1.518e-23 -22.819 -22.819 0.001 (0) + O2 0.000e+00 0.000e+00 -64.147 -64.146 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) +[13C](-4) 3.650e-25 + [13C]H4 3.650e-25 3.656e-25 -24.438 -24.437 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.803e-34 - [14C]H4 1.803e-34 1.806e-34 -33.744 -33.743 0.001 (0) +[14C](-4) 4.343e-36 + [14C]H4 4.343e-36 4.350e-36 -35.362 -35.361 0.001 (0) [14C](4) 7.796e-16 H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0) - H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0) [14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0) [14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0) CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) - CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0) + H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) - H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) [14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.355 -67.354 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.356 -70.355 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.96 -22.82 -2.86 [13C]H4 + [13C]H4(g) -21.58 -24.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -30.88 -33.74 -2.86 [14C]H4 + [14C]H4(g) -32.50 -35.36 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -68.06 -70.36 -2.29 [18O]2 + [18O]2(g) -67.26 -69.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7124,14 +7138,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.00 -20.86 -2.86 CH4 + CH4(g) -19.62 -22.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -10.97 -14.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.06 -64.96 -2.89 O2 - O[18O](g) -64.76 -67.66 -2.89 O[18O] + O2(g) -61.25 -64.15 -2.89 O2 + O[18O](g) -63.95 -66.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7240,14 +7254,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7131e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6409e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8541e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7265,16 +7279,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.821 Adjusted to redox equilibrium + pe = -1.474 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.843e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7286,15 +7300,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.143e-20 - CH4 1.143e-20 1.145e-20 -19.942 -19.941 0.001 (0) +C(-4) 1.896e-23 + CH4 1.896e-23 1.899e-23 -22.722 -22.721 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7302,9 +7316,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7312,50 +7326,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.566e-14 - H2 3.283e-14 3.288e-14 -13.484 -13.483 0.001 (0) +H(0) 1.325e-14 + H2 6.625e-15 6.636e-15 -14.179 -14.178 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.416 -65.416 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) -[13C](-4) 1.264e-22 - [13C]H4 1.264e-22 1.266e-22 -21.898 -21.897 0.001 (0) + O2 0.000e+00 0.000e+00 -64.026 -64.026 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) +[13C](-4) 2.097e-25 + [13C]H4 2.097e-25 2.101e-25 -24.678 -24.678 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.386e-33 - [14C]H4 1.386e-33 1.388e-33 -32.858 -32.858 0.001 (0) +[14C](-4) 2.299e-36 + [14C]H4 2.299e-36 2.303e-36 -35.639 -35.638 0.001 (0) [14C](4) 7.182e-16 H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0) - H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) - H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0) [14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0) [14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0) CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) - CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0) H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) @@ -7364,29 +7378,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.815 -67.815 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.816 -70.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.426 -69.426 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.04 -21.90 -2.86 [13C]H4 + [13C]H4(g) -21.82 -24.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 + [14C]H4(g) -32.78 -35.64 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -68.53 -70.82 -2.29 [18O]2 + [18O]2(g) -67.14 -69.43 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7400,14 +7414,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.08 -19.94 -2.86 CH4 + CH4(g) -19.86 -22.72 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 + H2(g) -11.03 -14.18 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.52 -65.42 -2.89 O2 - O[18O](g) -65.22 -68.12 -2.89 O[18O] + O2(g) -61.13 -64.03 -2.89 O2 + O[18O](g) -63.83 -66.73 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7431,12 +7445,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 33. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7522,14 +7530,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6374e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.5511e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7547,16 +7555,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.829 Adjusted to redox equilibrium + pe = -1.842 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.296e-13 + Electrical balance (eq) = 5.396e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 (152 overall) + Iterations = 79 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7568,25 +7576,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.310e-20 - CH4 1.310e-20 1.312e-20 -19.883 -19.882 0.001 (0) +C(-4) 1.673e-20 + CH4 1.673e-20 1.676e-20 -19.777 -19.776 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7594,23 +7602,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.793e-14 - H2 3.397e-14 3.402e-14 -13.469 -13.468 0.001 (0) +H(0) 7.222e-14 + H2 3.611e-14 3.617e-14 -13.442 -13.442 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.446 -65.445 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) -[13C](-4) 1.449e-22 - [13C]H4 1.449e-22 1.452e-22 -21.839 -21.838 0.001 (0) + O2 0.000e+00 0.000e+00 -65.499 -65.498 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) +[13C](-4) 1.851e-22 + [13C]H4 1.851e-22 1.854e-22 -21.733 -21.732 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -7619,56 +7627,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.463e-33 - [14C]H4 1.463e-33 1.465e-33 -32.835 -32.834 0.001 (0) +[14C](-4) 1.868e-33 + [14C]H4 1.868e-33 1.871e-33 -32.729 -32.728 0.001 (0) [14C](4) 6.616e-16 H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0) - H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0) [14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0) - H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) [14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.846 -70.845 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.899 -70.898 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 + [13C]H4(g) -18.87 -21.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + [18O]2(g) -68.61 -70.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7682,14 +7690,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.02 -19.88 -2.86 CH4 + CH4(g) -16.92 -19.78 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 + H2(g) -10.29 -13.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.55 -65.45 -2.89 O2 - O[18O](g) -65.25 -68.15 -2.89 O[18O] + O2(g) -62.61 -65.50 -2.89 O2 + O[18O](g) -65.31 -68.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7713,12 +7721,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 34. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -7804,14 +7806,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.512e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.4377e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2546e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7829,16 +7831,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.784 Adjusted to redox equilibrium + pe = -1.823 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7850,15 +7852,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.806e-21 - CH4 5.806e-21 5.815e-21 -20.236 -20.235 0.001 (0) +C(-4) 1.175e-20 + CH4 1.175e-20 1.177e-20 -19.930 -19.929 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -7866,9 +7868,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -7876,81 +7878,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.543e-14 - H2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) +H(0) 6.611e-14 + H2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.269 -65.269 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) -[13C](-4) 6.423e-23 - [13C]H4 6.423e-23 6.434e-23 -22.192 -22.192 0.001 (0) + O2 0.000e+00 0.000e+00 -65.422 -65.422 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) +[13C](-4) 1.300e-22 + [13C]H4 1.300e-22 1.302e-22 -21.886 -21.885 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 5.973e-34 - [14C]H4 5.973e-34 5.983e-34 -33.224 -33.223 0.001 (0) +[14C](-4) 1.208e-33 + [14C]H4 1.208e-33 1.210e-33 -32.918 -32.917 0.001 (0) [14C](4) 6.095e-16 H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0) - H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0) [14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0) [14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0) CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) - CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0) + H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) - H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) [14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.669 -70.669 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.822 -70.822 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.33 -22.19 -2.86 [13C]H4 + [13C]H4(g) -19.03 -21.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -30.36 -33.22 -2.86 [14C]H4 + [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -68.38 -70.67 -2.29 [18O]2 + [18O]2(g) -68.53 -70.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7964,14 +7966,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.38 -20.24 -2.86 CH4 + CH4(g) -17.07 -19.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.41 -13.56 -3.15 H2 + H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.38 -65.27 -2.89 O2 - O[18O](g) -65.08 -67.97 -2.89 O[18O] + O2(g) -62.53 -65.42 -2.89 O2 + O[18O](g) -65.23 -68.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8086,14 +8088,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6355e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5896e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8111,16 +8113,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.775 Adjusted to redox equilibrium + pe = -1.807 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 113 (214 overall) + Iterations = 67 (168 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8132,25 +8134,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.840e-21 - CH4 4.840e-21 4.848e-21 -20.315 -20.314 0.001 (0) +C(-4) 8.738e-21 + CH4 8.738e-21 8.753e-21 -20.059 -20.058 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8158,50 +8160,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.296e-14 - H2 2.648e-14 2.653e-14 -13.577 -13.576 0.001 (0) +H(0) 6.139e-14 + H2 3.070e-14 3.075e-14 -13.513 -13.512 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.230 -65.229 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) -[13C](-4) 5.356e-23 - [13C]H4 5.356e-23 5.365e-23 -22.271 -22.270 0.001 (0) + O2 0.000e+00 0.000e+00 -65.358 -65.357 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) +[13C](-4) 9.670e-23 + [13C]H4 9.670e-23 9.686e-23 -22.015 -22.014 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.587e-34 - [14C]H4 4.587e-34 4.595e-34 -33.338 -33.338 0.001 (0) +[14C](-4) 8.282e-34 + [14C]H4 8.282e-34 8.295e-34 -33.082 -33.081 0.001 (0) [14C](4) 5.615e-16 H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0) - H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) - H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0) [14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0) [14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0) CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) - CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0) H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) @@ -8210,29 +8212,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.629 -67.628 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.630 -70.629 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.758 -70.757 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.41 -22.27 -2.86 [13C]H4 + [13C]H4(g) -19.15 -22.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -30.48 -33.34 -2.86 [14C]H4 + [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -68.34 -70.63 -2.29 [18O]2 + [18O]2(g) -68.47 -70.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8246,14 +8248,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.45 -20.31 -2.86 CH4 + CH4(g) -17.20 -20.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.43 -13.58 -3.15 H2 + H2(g) -10.36 -13.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.34 -65.23 -2.89 O2 - O[18O](g) -65.04 -67.93 -2.89 O[18O] + O2(g) -62.47 -65.36 -2.89 O2 + O[18O](g) -65.17 -68.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8344,7 +8346,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil - R(18O) O2(aq) 1.99519e-03 -4.9936 permil R(13C) CO2(aq) 1.10672e-02 -10.111 permil R(14C) CO2(aq) 8.73076e-14 7.4248 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil @@ -8354,6 +8355,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9936 permil R(13C) CO3-2 1.11474e-02 -2.9316 permil R(14C) CO3-2 8.85785e-14 7.5329 pmc + R(13C) CH4(aq) 1.10672e-02 -10.111 permil + R(14C) CH4(aq) 8.73076e-14 7.4248 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11856e-02 0.47905 permil R(14C) Calcite 8.91855e-14 7.5845 pmc @@ -8366,14 +8369,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6162e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5654e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8391,16 +8395,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.740 Adjusted to redox equilibrium + pe = -1.759 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 81 (182 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8412,14 +8416,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.436 -120.435 0.001 (0) +C(-4) 3.600e-21 + CH4 3.600e-21 3.606e-21 -20.444 -20.443 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -8428,9 +8432,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8438,23 +8442,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.942e-39 - H2 2.471e-39 2.475e-39 -38.607 -38.606 0.001 (0) -O(0) 1.359e-15 - O2 6.767e-16 6.779e-16 -15.170 -15.169 0.001 (0) - O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.392 -122.391 0.001 (0) +H(0) 4.919e-14 + H2 2.459e-14 2.463e-14 -13.609 -13.608 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.166 -65.165 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) +[13C](-4) 3.985e-23 + [13C]H4 3.985e-23 3.991e-23 -22.400 -22.399 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -8463,56 +8467,56 @@ O(0) 1.359e-15 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.495 -133.494 0.001 (0) +[14C](-4) 3.143e-34 + [14C]H4 3.143e-34 3.149e-34 -33.503 -33.502 0.001 (0) [14C](4) 5.172e-16 H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0) - H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0) [14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0) - H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.706e-18 - O[18O] 2.700e-18 2.705e-18 -17.569 -17.568 0.001 (0) - [18O]2 2.694e-21 2.698e-21 -20.570 -20.569 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.566 -70.565 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.53 -122.39 -2.86 [13C]H4 + [13C]H4(g) -19.54 -22.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -130.63 -133.49 -2.86 [14C]H4 + [14C]H4(g) -30.64 -33.50 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -18.28 -20.57 -2.29 [18O]2 + [18O]2(g) -68.27 -70.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8526,14 +8530,14 @@ O(0) 1.359e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.57 -120.43 -2.86 CH4 + CH4(g) -17.58 -20.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.46 -38.61 -3.15 H2 + H2(g) -10.46 -13.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.28 -15.17 -2.89 O2 - O[18O](g) -14.98 -17.87 -2.89 O[18O] + O2(g) -62.27 -65.16 -2.89 O2 + O[18O](g) -64.97 -67.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8645,11 +8649,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6684e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8667,16 +8671,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.375 Adjusted to redox equilibrium + pe = -1.545 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 71 + Iterations = 95 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8688,25 +8692,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.093e-24 - CH4 3.093e-24 3.099e-24 -23.510 -23.509 0.001 (0) +C(-4) 7.068e-23 + CH4 7.068e-23 7.079e-23 -22.151 -22.150 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8714,81 +8718,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.421e-15 - H2 4.211e-15 4.218e-15 -14.376 -14.375 0.001 (0) +H(0) 1.841e-14 + H2 9.206e-15 9.221e-15 -14.036 -14.035 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.633 -63.632 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) -[13C](-4) 3.424e-26 - [13C]H4 3.424e-26 3.430e-26 -25.465 -25.465 0.001 (0) + O2 0.000e+00 0.000e+00 -64.312 -64.311 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) +[13C](-4) 7.823e-25 + [13C]H4 7.823e-25 7.836e-25 -24.107 -24.106 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.488e-37 - [14C]H4 2.488e-37 2.492e-37 -36.604 -36.603 0.001 (0) +[14C](-4) 5.685e-36 + [14C]H4 5.685e-36 5.694e-36 -35.245 -35.245 0.001 (0) [14C](4) 4.765e-16 H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0) - H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) - H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0) [14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0) [14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) - CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) + H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) - H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) [14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.032 -66.031 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.033 -69.032 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.712 -69.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.60 -25.46 -2.86 [13C]H4 + [13C]H4(g) -21.25 -24.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -33.74 -36.60 -2.86 [14C]H4 + [14C]H4(g) -32.38 -35.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -66.74 -69.03 -2.29 [18O]2 + [18O]2(g) -67.42 -69.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8802,14 +8806,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.65 -23.51 -2.86 CH4 + CH4(g) -19.29 -22.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.22 -14.37 -3.15 H2 + H2(g) -10.89 -14.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.74 -63.63 -2.89 O2 - O[18O](g) -63.44 -66.33 -2.89 O[18O] + O2(g) -61.42 -64.31 -2.89 O2 + O[18O](g) -64.12 -67.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8916,12 +8920,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.245e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6194e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -8941,16 +8945,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.034 Adjusted to redox equilibrium + pe = 10.690 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.296e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8963,14 +8967,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.787 -122.786 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.033 -120.032 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -8978,9 +8982,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -8988,50 +8992,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.277e-39 - H2 6.384e-40 6.394e-40 -39.195 -39.194 0.001 (0) -O(0) 2.036e-14 - O2 1.014e-14 1.015e-14 -13.994 -13.993 0.001 (0) - O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) +H(0) 6.232e-39 + H2 3.116e-39 3.121e-39 -38.506 -38.506 0.001 (0) +O(0) 8.545e-16 + O2 4.255e-16 4.262e-16 -15.371 -15.370 0.001 (0) + O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.742 -124.742 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -121.988 -121.988 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.917 -135.916 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.163 -133.162 0.001 (0) [14C](4) 4.390e-16 H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0) - H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) - H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0) [14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0) [14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0) CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) - CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0) H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) @@ -9040,29 +9044,29 @@ O(0) 2.036e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.053e-17 - O[18O] 4.045e-17 4.052e-17 -16.393 -16.392 0.001 (0) - [18O]2 4.035e-20 4.042e-20 -19.394 -19.393 0.001 (0) +[18O](0) 1.701e-18 + O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) + [18O]2 1.694e-21 1.697e-21 -20.771 -20.770 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.88 -124.74 -2.86 [13C]H4 + [13C]H4(g) -119.13 -121.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 + [14C]H4(g) -130.30 -133.16 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -17.10 -19.39 -2.29 [18O]2 + [18O]2(g) -18.48 -20.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9076,14 +9080,14 @@ O(0) 2.036e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.93 -122.79 -2.86 CH4 + CH4(g) -117.17 -120.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.04 -39.19 -3.15 H2 + H2(g) -35.36 -38.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.10 -13.99 -2.89 O2 - O[18O](g) -13.80 -16.69 -2.89 O[18O] + O2(g) -12.48 -15.37 -2.89 O2 + O[18O](g) -15.18 -18.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9107,6 +9111,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9190,12 +9200,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.758e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -9215,16 +9225,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.084 Adjusted to redox equilibrium + pe = 10.980 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 70 + Iterations = 70 (171 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9237,24 +9247,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.182 -123.181 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.356 -122.355 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9262,23 +9272,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.017e-39 - H2 5.084e-40 5.093e-40 -39.294 -39.293 0.001 (0) -O(0) 3.209e-14 - O2 1.598e-14 1.601e-14 -13.796 -13.796 0.001 (0) - O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) +H(0) 1.636e-39 + H2 8.182e-40 8.195e-40 -39.087 -39.086 0.001 (0) +O(0) 1.239e-14 + O2 6.172e-15 6.182e-15 -14.210 -14.209 0.001 (0) + O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.138 -125.137 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.311 -124.311 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0) @@ -9287,56 +9297,56 @@ O(0) 3.209e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.348 -136.347 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.521 -135.521 0.001 (0) [14C](4) 4.044e-16 H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0) - H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) - H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0) [14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0) [14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0) CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) - CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0) - H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) [14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.390e-17 - O[18O] 6.377e-17 6.388e-17 -16.195 -16.195 0.001 (0) - [18O]2 6.362e-20 6.372e-20 -19.196 -19.196 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.468e-17 + O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) + [18O]2 2.457e-20 2.461e-20 -19.610 -19.609 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 + [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 + [14C]H4(g) -132.66 -135.52 -2.86 [14C]H4 [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -16.91 -19.20 -2.29 [18O]2 + [18O]2(g) -17.32 -19.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9350,14 +9360,14 @@ O(0) 3.209e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.32 -123.18 -2.86 CH4 + CH4(g) -119.49 -122.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 + H2(g) -35.94 -39.09 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.80 -2.89 O2 - O[18O](g) -13.60 -16.50 -2.89 O[18O] + O2(g) -11.32 -14.21 -2.89 O2 + O[18O](g) -14.02 -16.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9381,12 +9391,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 40. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9448,7 +9452,6 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil - R(18O) O2(aq) 1.99519e-03 -4.993 permil R(13C) CO2(aq) 1.10721e-02 -9.6709 permil R(14C) CO2(aq) 6.28814e-14 5.3476 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -9458,6 +9461,8 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.993 permil R(13C) CO3-2 1.11524e-02 -2.4887 permil R(14C) CO3-2 6.37967e-14 5.4254 pmc + R(13C) CH4(aq) 1.10721e-02 -9.6709 permil + R(14C) CH4(aq) 6.28814e-14 5.3476 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11905e-02 0.92343 permil R(14C) Calcite 6.42339e-14 5.4626 pmc @@ -9470,14 +9475,15 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.753e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5644e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6653e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9495,16 +9501,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.786 Adjusted to redox equilibrium + pe = -1.371 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 163 (264 overall) + Iterations = 83 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9516,15 +9522,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.803 -120.802 0.001 (0) +C(-4) 2.861e-24 + CH4 2.861e-24 2.865e-24 -23.544 -23.543 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -9532,9 +9538,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9542,81 +9548,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.000e-39 - H2 2.000e-39 2.003e-39 -38.699 -38.698 0.001 (0) -O(0) 2.074e-15 - O2 1.033e-15 1.035e-15 -14.986 -14.985 0.001 (0) - O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.759 -122.758 0.001 (0) +H(0) 8.258e-15 + H2 4.129e-15 4.136e-15 -14.384 -14.383 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.616 -63.615 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) +[13C](-4) 3.167e-26 + [13C]H4 3.167e-26 3.172e-26 -25.499 -25.499 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.004 -134.004 0.001 (0) +[14C](-4) 1.799e-37 + [14C]H4 1.799e-37 1.802e-37 -36.745 -36.744 0.001 (0) [14C](4) 3.725e-16 H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0) - H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) - H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0) [14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0) [14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0) CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) - CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0) + H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) - H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) [14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.131e-18 - O[18O] 4.122e-18 4.129e-18 -17.385 -17.384 0.001 (0) - [18O]2 4.112e-21 4.119e-21 -20.386 -20.385 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.90 -122.76 -2.86 [13C]H4 + [13C]H4(g) -22.64 -25.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 + [14C]H4(g) -33.88 -36.74 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -18.09 -20.39 -2.29 [18O]2 + [18O]2(g) -66.72 -69.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9630,14 +9636,14 @@ O(0) 2.074e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.94 -120.80 -2.86 CH4 + CH4(g) -20.68 -23.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.55 -38.70 -3.15 H2 + H2(g) -11.23 -14.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.09 -14.99 -2.89 O2 - O[18O](g) -14.79 -17.69 -2.89 O[18O] + O2(g) -60.72 -63.61 -2.89 O2 + O[18O](g) -63.42 -66.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9661,12 +9667,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 41. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9752,14 +9752,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6539e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4988e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9777,16 +9777,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.842 Adjusted to redox equilibrium + pe = -1.748 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 (166 overall) + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9798,25 +9798,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.685e-20 - CH4 1.685e-20 1.687e-20 -19.774 -19.773 0.001 (0) +C(-4) 2.946e-21 + CH4 2.946e-21 2.951e-21 -20.531 -20.530 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -9824,50 +9824,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.234e-14 - H2 3.617e-14 3.623e-14 -13.442 -13.441 0.001 (0) +H(0) 4.678e-14 + H2 2.339e-14 2.343e-14 -13.631 -13.630 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.501 -65.500 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) -[13C](-4) 1.865e-22 - [13C]H4 1.865e-22 1.868e-22 -21.729 -21.729 0.001 (0) + O2 0.000e+00 0.000e+00 -65.122 -65.121 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) +[13C](-4) 3.262e-23 + [13C]H4 3.262e-23 3.267e-23 -22.487 -22.486 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.758e-34 - [14C]H4 9.758e-34 9.774e-34 -33.011 -33.010 0.001 (0) +[14C](-4) 1.706e-34 + [14C]H4 1.706e-34 1.709e-34 -33.768 -33.767 0.001 (0) [14C](4) 3.432e-16 H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0) - H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) - H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0) [14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0) [14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0) CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) - CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0) H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) @@ -9876,29 +9876,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.900 -67.899 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.901 -70.900 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.522 -70.521 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.87 -21.73 -2.86 [13C]H4 + [13C]H4(g) -19.63 -22.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.15 -33.01 -2.86 [14C]H4 + [14C]H4(g) -30.91 -33.77 -2.86 [14C]H4 [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -68.61 -70.90 -2.29 [18O]2 + [18O]2(g) -68.23 -70.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9912,14 +9912,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.91 -19.77 -2.86 CH4 + CH4(g) -17.67 -20.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.29 -13.44 -3.15 H2 + H2(g) -10.48 -13.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.61 -65.50 -2.89 O2 - O[18O](g) -65.31 -68.20 -2.89 O[18O] + O2(g) -62.23 -65.12 -2.89 O2 + O[18O](g) -64.93 -67.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9943,6 +9943,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10028,14 +10034,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6321e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3545e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.5495e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10053,16 +10059,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.910 Adjusted to redox equilibrium + pe = -1.651 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 + Iterations = 90 (191 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10074,14 +10080,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.915e-20 - CH4 5.915e-20 5.925e-20 -19.228 -19.227 0.001 (0) +C(-4) 4.946e-22 + CH4 4.946e-22 4.954e-22 -21.306 -21.305 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -10090,9 +10096,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10100,23 +10106,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.903e-14 - H2 4.951e-14 4.960e-14 -13.305 -13.305 0.001 (0) +H(0) 2.995e-14 + H2 1.497e-14 1.500e-14 -13.825 -13.824 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.773 -65.773 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) -[13C](-4) 6.551e-22 - [13C]H4 6.551e-22 6.561e-22 -21.184 -21.183 0.001 (0) + O2 0.000e+00 0.000e+00 -64.735 -64.734 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) +[13C](-4) 5.477e-24 + [13C]H4 5.477e-24 5.486e-24 -23.261 -23.261 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) @@ -10125,56 +10131,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.157e-33 - [14C]H4 3.157e-33 3.162e-33 -32.501 -32.500 0.001 (0) +[14C](-4) 2.640e-35 + [14C]H4 2.640e-35 2.644e-35 -34.578 -34.578 0.001 (0) [14C](4) 3.162e-16 H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0) - H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) - H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0) [14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0) [14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0) CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) - CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0) - H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) [14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.172 -68.172 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.173 -71.173 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.135 -70.134 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.32 -21.18 -2.86 [13C]H4 + [13C]H4(g) -20.40 -23.26 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -31.72 -34.58 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -68.88 -71.17 -2.29 [18O]2 + [18O]2(g) -67.84 -70.13 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10188,14 +10194,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.37 -19.23 -2.86 CH4 + CH4(g) -18.45 -21.31 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.15 -13.30 -3.15 H2 + H2(g) -10.67 -13.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.88 -65.77 -2.89 O2 - O[18O](g) -65.58 -68.47 -2.89 O[18O] + O2(g) -61.84 -64.73 -2.89 O2 + O[18O](g) -64.54 -67.43 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10219,12 +10225,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 43. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10310,14 +10310,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6641e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10335,16 +10335,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.907 Adjusted to redox equilibrium + pe = -1.804 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.395e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 (197 overall) + Iterations = 54 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10356,25 +10356,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.580e-20 - CH4 5.580e-20 5.589e-20 -19.253 -19.253 0.001 (0) +C(-4) 8.270e-21 + CH4 8.270e-21 8.283e-21 -20.083 -20.082 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10382,81 +10382,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.759e-14 - H2 4.880e-14 4.888e-14 -13.312 -13.311 0.001 (0) +H(0) 6.055e-14 + H2 3.028e-14 3.033e-14 -13.519 -13.518 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.761 -65.760 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) -[13C](-4) 6.179e-22 - [13C]H4 6.179e-22 6.189e-22 -21.209 -21.208 0.001 (0) + O2 0.000e+00 0.000e+00 -65.346 -65.345 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) +[13C](-4) 9.158e-23 + [13C]H4 9.158e-23 9.174e-23 -22.038 -22.037 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.743e-33 - [14C]H4 2.743e-33 2.748e-33 -32.562 -32.561 0.001 (0) +[14C](-4) 4.065e-34 + [14C]H4 4.065e-34 4.072e-34 -33.391 -33.390 0.001 (0) [14C](4) 2.913e-16 H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0) - H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) - H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0) [14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0) [14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0) CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) - CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0) + H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) - H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) [14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.160 -68.159 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.161 -71.160 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.746 -70.745 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.35 -21.21 -2.86 [13C]H4 + [13C]H4(g) -19.18 -22.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]H4(g) -30.53 -33.39 -2.86 [14C]H4 [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -68.87 -71.16 -2.29 [18O]2 + [18O]2(g) -68.46 -70.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10470,14 +10470,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.39 -19.25 -2.86 CH4 + CH4(g) -17.22 -20.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.16 -13.31 -3.15 H2 + H2(g) -10.37 -13.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.87 -65.76 -2.89 O2 - O[18O](g) -65.57 -68.46 -2.89 O[18O] + O2(g) -62.45 -65.35 -2.89 O2 + O[18O](g) -65.15 -68.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10501,12 +10501,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 44. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10592,14 +10586,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.66e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10617,16 +10611,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.847 Adjusted to redox equilibrium + pe = -1.687 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (216 overall) + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10638,15 +10632,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.831e-20 - CH4 1.831e-20 1.834e-20 -19.737 -19.737 0.001 (0) +C(-4) 9.647e-22 + CH4 9.647e-22 9.663e-22 -21.016 -21.015 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -10654,9 +10648,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10664,50 +10658,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.387e-14 - H2 3.693e-14 3.699e-14 -13.433 -13.432 0.001 (0) +H(0) 3.539e-14 + H2 1.769e-14 1.772e-14 -13.752 -13.751 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.519 -65.518 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) -[13C](-4) 2.028e-22 - [13C]H4 2.028e-22 2.032e-22 -21.693 -21.692 0.001 (0) + O2 0.000e+00 0.000e+00 -64.880 -64.879 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) +[13C](-4) 1.069e-23 + [13C]H4 1.069e-23 1.070e-23 -22.971 -22.971 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.294e-34 - [14C]H4 8.294e-34 8.308e-34 -33.081 -33.081 0.001 (0) +[14C](-4) 4.369e-35 + [14C]H4 4.369e-35 4.376e-35 -34.360 -34.359 0.001 (0) [14C](4) 2.683e-16 H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0) - H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) - H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0) [14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0) [14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0) CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) - CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0) H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) @@ -10716,29 +10710,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.918 -67.917 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.919 -70.918 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.280 -70.279 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.83 -21.69 -2.86 [13C]H4 + [13C]H4(g) -20.11 -22.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 + [14C]H4(g) -31.50 -34.36 -2.86 [14C]H4 [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] - [18O]2(g) -68.63 -70.92 -2.29 [18O]2 + [18O]2(g) -67.99 -70.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10752,14 +10746,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.88 -19.74 -2.86 CH4 + CH4(g) -18.15 -21.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.28 -13.43 -3.15 H2 + H2(g) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.63 -65.52 -2.89 O2 - O[18O](g) -65.33 -68.22 -2.89 O[18O] + O2(g) -61.99 -64.88 -2.89 O2 + O[18O](g) -64.69 -67.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10783,6 +10777,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10868,14 +10868,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5635e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7319e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10893,16 +10893,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium + pe = -1.736 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 49 + Iterations = 74 (175 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10914,25 +10914,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.534e-20 - CH4 3.534e-20 3.540e-20 -19.452 -19.451 0.001 (0) +C(-4) 2.387e-21 + CH4 2.387e-21 2.391e-21 -20.622 -20.621 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -10940,23 +10940,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.706e-14 - H2 4.353e-14 4.360e-14 -13.361 -13.360 0.001 (0) +H(0) 4.438e-14 + H2 2.219e-14 2.223e-14 -13.654 -13.653 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.661 -65.661 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) -[13C](-4) 3.914e-22 - [13C]H4 3.914e-22 3.921e-22 -21.407 -21.407 0.001 (0) + O2 0.000e+00 0.000e+00 -65.076 -65.076 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) +[13C](-4) 2.644e-23 + [13C]H4 2.644e-23 2.648e-23 -22.578 -22.577 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0) @@ -10965,56 +10965,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.474e-33 - [14C]H4 1.474e-33 1.477e-33 -32.831 -32.831 0.001 (0) +[14C](-4) 9.959e-35 + [14C]H4 9.959e-35 9.975e-35 -34.002 -34.001 0.001 (0) [14C](4) 2.472e-16 H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0) - H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) - H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0) [14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0) [14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0) CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) - CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0) - H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) [14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.060 -68.060 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.062 -71.061 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.476 -70.476 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]H4(g) -19.72 -22.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 + [14C]H4(g) -31.14 -34.00 -2.86 [14C]H4 [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -68.19 -70.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11028,14 +11028,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 + CH4(g) -17.76 -20.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] + O2(g) -62.18 -65.08 -2.89 O2 + O[18O](g) -64.88 -67.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11059,6 +11059,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11144,14 +11150,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6011e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7528e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.176e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11169,16 +11175,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.928 Adjusted to redox equilibrium + pe = -1.663 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.295e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 58 + Iterations = 141 (242 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11190,15 +11196,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.216e-20 - CH4 8.216e-20 8.229e-20 -19.085 -19.085 0.001 (0) +C(-4) 6.150e-22 + CH4 6.150e-22 6.160e-22 -21.211 -21.210 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -11206,9 +11212,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11216,81 +11222,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.075e-13 - H2 5.375e-14 5.384e-14 -13.270 -13.269 0.001 (0) +H(0) 3.162e-14 + H2 1.581e-14 1.584e-14 -13.801 -13.800 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.845 -65.844 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) -[13C](-4) 9.101e-22 - [13C]H4 9.101e-22 9.116e-22 -21.041 -21.040 0.001 (0) + O2 0.000e+00 0.000e+00 -64.782 -64.781 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) +[13C](-4) 6.812e-24 + [13C]H4 6.812e-24 6.824e-24 -23.167 -23.166 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.158e-33 - [14C]H4 3.158e-33 3.163e-33 -32.501 -32.500 0.001 (0) +[14C](-4) 2.364e-35 + [14C]H4 2.364e-35 2.368e-35 -34.626 -34.626 0.001 (0) [14C](4) 2.277e-16 H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0) - H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) - H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0) [14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0) [14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0) CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) - CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0) + H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) - H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) [14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.244 -68.243 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.245 -71.244 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.182 -70.181 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.18 -21.04 -2.86 [13C]H4 + [13C]H4(g) -20.31 -23.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 + [14C]H4(g) -31.77 -34.63 -2.86 [14C]H4 [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -68.95 -71.24 -2.29 [18O]2 + [18O]2(g) -67.89 -70.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11304,14 +11310,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.22 -19.08 -2.86 CH4 + CH4(g) -18.35 -21.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -3.15 H2 + H2(g) -10.65 -13.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.95 -65.84 -2.89 O2 - O[18O](g) -65.65 -68.54 -2.89 O[18O] + O2(g) -61.89 -64.78 -2.89 O2 + O[18O](g) -64.59 -67.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11420,14 +11426,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11445,16 +11451,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.845 Adjusted to redox equilibrium + pe = -1.739 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.316e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 55 + Iterations = 85 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11466,25 +11472,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.773e-20 - CH4 1.773e-20 1.775e-20 -19.751 -19.751 0.001 (0) +C(-4) 2.532e-21 + CH4 2.532e-21 2.536e-21 -20.597 -20.596 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11492,50 +11498,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.327e-14 - H2 3.663e-14 3.669e-14 -13.436 -13.435 0.001 (0) +H(0) 4.504e-14 + H2 2.252e-14 2.256e-14 -13.647 -13.647 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.512 -65.511 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) -[13C](-4) 1.964e-22 - [13C]H4 1.964e-22 1.967e-22 -21.707 -21.706 0.001 (0) + O2 0.000e+00 0.000e+00 -65.089 -65.088 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) +[13C](-4) 2.805e-23 + [13C]H4 2.805e-23 2.810e-23 -22.552 -22.551 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.276e-34 - [14C]H4 6.276e-34 6.286e-34 -33.202 -33.202 0.001 (0) +[14C](-4) 8.965e-35 + [14C]H4 8.965e-35 8.980e-35 -34.047 -34.047 0.001 (0) [14C](4) 2.098e-16 H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0) - H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) - H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0) [14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0) [14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0) CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) - CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0) H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) @@ -11544,29 +11550,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.911 -67.910 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.912 -70.911 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.489 -70.488 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.85 -21.71 -2.86 [13C]H4 + [13C]H4(g) -19.69 -22.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -30.34 -33.20 -2.86 [14C]H4 + [14C]H4(g) -31.19 -34.05 -2.86 [14C]H4 [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -68.62 -70.91 -2.29 [18O]2 + [18O]2(g) -68.20 -70.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11580,14 +11586,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.89 -19.75 -2.86 CH4 + CH4(g) -17.74 -20.60 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.29 -13.44 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.62 -65.51 -2.89 O2 - O[18O](g) -65.32 -68.21 -2.89 O[18O] + O2(g) -62.20 -65.09 -2.89 O2 + O[18O](g) -64.90 -67.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11611,12 +11617,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 48. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11702,14 +11702,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6611e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.719e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.5527e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.5495e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11727,16 +11727,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.895 Adjusted to redox equilibrium + pe = -1.898 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 (166 overall) + Iterations = 62 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11748,14 +11748,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.432e-20 - CH4 4.432e-20 4.439e-20 -19.353 -19.353 0.001 (0) +C(-4) 4.671e-20 + CH4 4.671e-20 4.679e-20 -19.331 -19.330 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -11764,9 +11764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -11774,23 +11774,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.213e-14 - H2 4.607e-14 4.614e-14 -13.337 -13.336 0.001 (0) +H(0) 9.335e-14 + H2 4.668e-14 4.675e-14 -13.331 -13.330 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.711 -65.710 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) -[13C](-4) 4.910e-22 - [13C]H4 4.910e-22 4.918e-22 -21.309 -21.308 0.001 (0) + O2 0.000e+00 0.000e+00 -65.722 -65.721 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) +[13C](-4) 5.175e-22 + [13C]H4 5.175e-22 5.184e-22 -21.286 -21.285 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) @@ -11799,56 +11799,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.446e-33 - [14C]H4 1.446e-33 1.448e-33 -32.840 -32.839 0.001 (0) +[14C](-4) 1.524e-33 + [14C]H4 1.524e-33 1.526e-33 -32.817 -32.816 0.001 (0) [14C](4) 1.932e-16 H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0) - H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) - H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0) [14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0) [14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0) CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) - CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0) - H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) [14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.110 -68.109 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.111 -71.110 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.122 -71.121 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.45 -21.31 -2.86 [13C]H4 + [13C]H4(g) -18.43 -21.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.98 -32.84 -2.86 [14C]H4 + [14C]H4(g) -29.96 -32.82 -2.86 [14C]H4 [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -68.82 -71.11 -2.29 [18O]2 + [18O]2(g) -68.83 -71.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11862,14 +11862,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.49 -19.35 -2.86 CH4 + CH4(g) -16.47 -19.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.18 -13.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.82 -65.71 -2.89 O2 - O[18O](g) -65.52 -68.41 -2.89 O[18O] + O2(g) -62.83 -65.72 -2.89 O2 + O[18O](g) -65.53 -68.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11893,6 +11893,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11978,14 +11984,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8272e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7465e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6209e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12003,16 +12009,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.930 Adjusted to redox equilibrium + pe = -1.856 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 62 + Iterations = 120 (221 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12024,25 +12030,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.431e-20 - CH4 8.431e-20 8.445e-20 -19.074 -19.073 0.001 (0) +C(-4) 2.172e-20 + CH4 2.172e-20 2.176e-20 -19.663 -19.662 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12050,81 +12056,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.082e-13 - H2 5.410e-14 5.419e-14 -13.267 -13.266 0.001 (0) +H(0) 7.709e-14 + H2 3.854e-14 3.861e-14 -13.414 -13.413 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.850 -65.850 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) -[13C](-4) 9.341e-22 - [13C]H4 9.341e-22 9.356e-22 -21.030 -21.029 0.001 (0) + O2 0.000e+00 0.000e+00 -65.556 -65.555 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) +[13C](-4) 2.407e-22 + [13C]H4 2.407e-22 2.411e-22 -21.619 -21.618 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.533e-33 - [14C]H4 2.533e-33 2.538e-33 -32.596 -32.596 0.001 (0) +[14C](-4) 6.528e-34 + [14C]H4 6.528e-34 6.538e-34 -33.185 -33.185 0.001 (0) [14C](4) 1.780e-16 H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0) - H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) - H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0) [14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0) [14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0) CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) - CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0) + H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) - H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) [14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.249 -68.249 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.250 -71.250 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.956 -70.955 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.17 -21.03 -2.86 [13C]H4 + [13C]H4(g) -18.76 -21.62 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 + [14C]H4(g) -30.32 -33.18 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -68.96 -71.25 -2.29 [18O]2 + [18O]2(g) -68.66 -70.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12138,14 +12144,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.21 -19.07 -2.86 CH4 + CH4(g) -16.80 -19.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.12 -13.27 -3.15 H2 + H2(g) -10.26 -13.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.96 -65.85 -2.89 O2 - O[18O](g) -65.66 -68.55 -2.89 O[18O] + O2(g) -62.66 -65.56 -2.89 O2 + O[18O](g) -65.36 -68.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12254,14 +12260,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6657e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4544e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12279,16 +12285,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.851 Adjusted to redox equilibrium + pe = -1.653 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12300,15 +12306,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.973e-20 - CH4 1.973e-20 1.976e-20 -19.705 -19.704 0.001 (0) +C(-4) 5.161e-22 + CH4 5.161e-22 5.170e-22 -21.287 -21.287 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -12316,9 +12322,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12326,50 +12332,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.526e-14 - H2 3.763e-14 3.769e-14 -13.424 -13.424 0.001 (0) +H(0) 3.027e-14 + H2 1.513e-14 1.516e-14 -13.820 -13.819 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.535 -65.534 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) -[13C](-4) 2.186e-22 - [13C]H4 2.186e-22 2.189e-22 -21.660 -21.660 0.001 (0) + O2 0.000e+00 0.000e+00 -64.744 -64.743 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) +[13C](-4) 5.718e-24 + [13C]H4 5.718e-24 5.728e-24 -23.243 -23.242 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.461e-34 - [14C]H4 5.461e-34 5.470e-34 -33.263 -33.262 0.001 (0) +[14C](-4) 1.429e-35 + [14C]H4 1.429e-35 1.431e-35 -34.845 -34.844 0.001 (0) [14C](4) 1.640e-16 H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0) - H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) - H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0) [14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0) [14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0) CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) - CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0) H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) @@ -12378,29 +12384,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.934 -67.933 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.935 -70.934 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.144 -70.143 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.80 -21.66 -2.86 [13C]H4 + [13C]H4(g) -20.38 -23.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -30.40 -33.26 -2.86 [14C]H4 + [14C]H4(g) -31.98 -34.84 -2.86 [14C]H4 [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -68.64 -70.93 -2.29 [18O]2 + [18O]2(g) -67.85 -70.14 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12414,14 +12420,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.84 -19.70 -2.86 CH4 + CH4(g) -18.43 -21.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.27 -13.42 -3.15 H2 + H2(g) -10.67 -13.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.64 -65.53 -2.89 O2 - O[18O](g) -65.34 -68.23 -2.89 O[18O] + O2(g) -61.85 -64.74 -2.89 O2 + O[18O](g) -64.55 -67.44 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12445,6 +12451,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 51. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12530,14 +12542,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7342e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.3315e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.954e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12555,16 +12567,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.884 Adjusted to redox equilibrium + pe = -1.729 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Iterations = 130 (231 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12576,25 +12588,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.605e-20 - CH4 3.605e-20 3.610e-20 -19.443 -19.442 0.001 (0) +C(-4) 2.072e-21 + CH4 2.072e-21 2.075e-21 -20.684 -20.683 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12602,23 +12614,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.749e-14 - H2 4.375e-14 4.382e-14 -13.359 -13.358 0.001 (0) +H(0) 4.284e-14 + H2 2.142e-14 2.146e-14 -13.669 -13.668 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.666 -65.665 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) -[13C](-4) 3.994e-22 - [13C]H4 3.994e-22 4.000e-22 -21.399 -21.398 0.001 (0) + O2 0.000e+00 0.000e+00 -65.046 -65.045 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) +[13C](-4) 2.296e-23 + [13C]H4 2.296e-23 2.299e-23 -22.639 -22.638 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) @@ -12627,56 +12639,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.192e-34 - [14C]H4 9.192e-34 9.207e-34 -33.037 -33.036 0.001 (0) +[14C](-4) 5.284e-35 + [14C]H4 5.284e-35 5.293e-35 -34.277 -34.276 0.001 (0) [14C](4) 1.511e-16 H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0) - H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) - H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0) [14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0) [14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0) CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) - CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0) - H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) [14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.065 -68.064 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.066 -71.065 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.446 -70.445 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.54 -21.40 -2.86 [13C]H4 + [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 + [14C]H4(g) -31.42 -34.28 -2.86 [14C]H4 [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.07 -2.29 [18O]2 + [18O]2(g) -68.15 -70.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12690,14 +12702,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.58 -19.44 -2.86 CH4 + CH4(g) -17.82 -20.68 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.52 -13.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.67 -2.89 O2 - O[18O](g) -65.47 -68.37 -2.89 O[18O] + O2(g) -62.15 -65.04 -2.89 O2 + O[18O](g) -64.85 -67.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12721,6 +12733,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 52. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12806,14 +12824,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6332e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.4385e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12831,16 +12849,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.808 Adjusted to redox equilibrium + pe = -1.658 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 91 + Iterations = 69 (170 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12852,15 +12870,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.033e-21 - CH4 9.033e-21 9.048e-21 -20.044 -20.043 0.001 (0) +C(-4) 5.618e-22 + CH4 5.618e-22 5.628e-22 -21.250 -21.250 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -12868,9 +12886,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -12878,81 +12896,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.190e-14 - H2 3.095e-14 3.100e-14 -13.509 -13.509 0.001 (0) +H(0) 3.091e-14 + H2 1.546e-14 1.548e-14 -13.811 -13.810 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.365 -65.365 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) -[13C](-4) 1.001e-22 - [13C]H4 1.001e-22 1.002e-22 -22.000 -21.999 0.001 (0) + O2 0.000e+00 0.000e+00 -64.762 -64.761 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) +[13C](-4) 6.225e-24 + [13C]H4 6.225e-24 6.235e-24 -23.206 -23.205 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.122e-34 - [14C]H4 2.122e-34 2.126e-34 -33.673 -33.673 0.001 (0) +[14C](-4) 1.320e-35 + [14C]H4 1.320e-35 1.322e-35 -34.879 -34.879 0.001 (0) [14C](4) 1.392e-16 H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0) - H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) - H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0) [14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0) [14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0) CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) - CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0) + H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) - H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) [14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.764 -67.764 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.765 -70.765 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.162 -70.161 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.14 -22.00 -2.86 [13C]H4 + [13C]H4(g) -20.35 -23.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.81 -33.67 -2.86 [14C]H4 + [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -68.47 -70.76 -2.29 [18O]2 + [18O]2(g) -67.87 -70.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12966,14 +12984,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.18 -20.04 -2.86 CH4 + CH4(g) -18.39 -21.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.36 -13.51 -3.15 H2 + H2(g) -10.66 -13.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.47 -65.36 -2.89 O2 - O[18O](g) -65.17 -68.06 -2.89 O[18O] + O2(g) -61.87 -64.76 -2.89 O2 + O[18O](g) -64.57 -67.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12997,12 +13015,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 53. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13088,14 +13100,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5992e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13113,16 +13125,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.821 Adjusted to redox equilibrium + pe = -1.323 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 102 (203 overall) + Iterations = 65 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13134,25 +13146,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.138e-20 - CH4 1.138e-20 1.140e-20 -19.944 -19.943 0.001 (0) +C(-4) 1.189e-24 + CH4 1.189e-24 1.191e-24 -23.925 -23.924 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13160,50 +13172,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.559e-14 - H2 3.279e-14 3.285e-14 -13.484 -13.484 0.001 (0) +H(0) 6.630e-15 + H2 3.315e-15 3.321e-15 -14.480 -14.479 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.415 -65.415 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) -[13C](-4) 1.261e-22 - [13C]H4 1.261e-22 1.263e-22 -21.899 -21.899 0.001 (0) + O2 0.000e+00 0.000e+00 -63.425 -63.424 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) +[13C](-4) 1.317e-26 + [13C]H4 1.317e-26 1.319e-26 -25.880 -25.880 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.463e-34 - [14C]H4 2.463e-34 2.467e-34 -33.609 -33.608 0.001 (0) +[14C](-4) 2.572e-38 + [14C]H4 2.572e-38 2.577e-38 -37.590 -37.589 0.001 (0) [14C](4) 1.282e-16 H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0) - H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) - H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0) [14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0) [14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0) CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) - CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0) H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) @@ -13212,29 +13224,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.814 -67.814 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.815 -70.815 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.825 -68.824 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.04 -21.90 -2.86 [13C]H4 + [13C]H4(g) -23.02 -25.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -30.75 -33.61 -2.86 [14C]H4 + [14C]H4(g) -34.73 -37.59 -2.86 [14C]H4 [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -68.52 -70.81 -2.29 [18O]2 + [18O]2(g) -66.53 -68.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13248,14 +13260,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.08 -19.94 -2.86 CH4 + CH4(g) -21.06 -23.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 + H2(g) -11.33 -14.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.52 -65.41 -2.89 O2 - O[18O](g) -65.22 -68.11 -2.89 O[18O] + O2(g) -60.53 -63.42 -2.89 O2 + O[18O](g) -63.23 -66.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13279,6 +13291,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13364,14 +13382,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13389,16 +13407,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.862 Adjusted to redox equilibrium + pe = -1.682 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 + Iterations = 57 (158 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13410,14 +13428,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.418e-20 - CH4 2.418e-20 2.422e-20 -19.617 -19.616 0.001 (0) +C(-4) 8.730e-22 + CH4 8.730e-22 8.745e-22 -21.059 -21.058 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -13426,9 +13444,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13436,23 +13454,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.918e-14 - H2 3.959e-14 3.966e-14 -13.402 -13.402 0.001 (0) +H(0) 3.452e-14 + H2 1.726e-14 1.729e-14 -13.763 -13.762 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.579 -65.578 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) -[13C](-4) 2.679e-22 - [13C]H4 2.679e-22 2.684e-22 -21.572 -21.571 0.001 (0) + O2 0.000e+00 0.000e+00 -64.858 -64.857 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) +[13C](-4) 9.674e-24 + [13C]H4 9.674e-24 9.690e-24 -23.014 -23.014 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) @@ -13461,56 +13479,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.821e-34 - [14C]H4 4.821e-34 4.829e-34 -33.317 -33.316 0.001 (0) +[14C](-4) 1.741e-35 + [14C]H4 1.741e-35 1.743e-35 -34.759 -34.759 0.001 (0) [14C](4) 1.181e-16 H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0) - H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) - H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0) [14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0) [14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0) CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) - CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0) - H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) [14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.978 -67.977 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.979 -70.978 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.258 -70.257 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.71 -21.57 -2.86 [13C]H4 + [13C]H4(g) -20.15 -23.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -30.46 -33.32 -2.86 [14C]H4 + [14C]H4(g) -31.90 -34.76 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -68.69 -70.98 -2.29 [18O]2 + [18O]2(g) -67.97 -70.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13524,14 +13542,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.76 -19.62 -2.86 CH4 + CH4(g) -18.20 -21.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.25 -13.40 -3.15 H2 + H2(g) -10.61 -13.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.69 -65.58 -2.89 O2 - O[18O](g) -65.39 -68.28 -2.89 O[18O] + O2(g) -61.96 -64.86 -2.89 O2 + O[18O](g) -64.66 -67.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13555,6 +13573,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 55. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13640,14 +13664,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6732e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13665,16 +13689,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.893 Adjusted to redox equilibrium + pe = -1.671 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 + Iterations = 90 (191 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13686,25 +13710,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.323e-20 - CH4 4.323e-20 4.330e-20 -19.364 -19.363 0.001 (0) +C(-4) 7.222e-22 + CH4 7.222e-22 7.234e-22 -21.141 -21.141 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13712,81 +13736,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.156e-14 - H2 4.578e-14 4.586e-14 -13.339 -13.339 0.001 (0) +H(0) 3.292e-14 + H2 1.646e-14 1.649e-14 -13.784 -13.783 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.705 -65.705 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) -[13C](-4) 4.791e-22 - [13C]H4 4.791e-22 4.799e-22 -21.320 -21.319 0.001 (0) + O2 0.000e+00 0.000e+00 -64.817 -64.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) +[13C](-4) 8.003e-24 + [13C]H4 8.003e-24 8.016e-24 -23.097 -23.096 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.941e-34 - [14C]H4 7.941e-34 7.954e-34 -33.100 -33.099 0.001 (0) +[14C](-4) 1.326e-35 + [14C]H4 1.326e-35 1.329e-35 -34.877 -34.877 0.001 (0) [14C](4) 1.088e-16 H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0) - H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) - H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0) [14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0) [14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0) CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) - CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0) + H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) - H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) [14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.104 -68.104 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.105 -71.105 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.217 -70.216 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.46 -21.32 -2.86 [13C]H4 + [13C]H4(g) -20.24 -23.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -30.24 -33.10 -2.86 [14C]H4 + [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -68.81 -71.10 -2.29 [18O]2 + [18O]2(g) -67.93 -70.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13800,14 +13824,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.50 -19.36 -2.86 CH4 + CH4(g) -18.28 -21.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.63 -13.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.81 -65.70 -2.89 O2 - O[18O](g) -65.51 -68.40 -2.89 O[18O] + O2(g) -61.92 -64.82 -2.89 O2 + O[18O](g) -64.62 -67.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13831,6 +13855,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13916,14 +13946,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.632e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13941,16 +13971,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.993 Adjusted to redox equilibrium + pe = -1.881 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 79 + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13962,15 +13992,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.725e-19 - CH4 2.725e-19 2.730e-19 -18.565 -18.564 0.001 (0) +C(-4) 3.469e-20 + CH4 3.469e-20 3.475e-20 -19.460 -19.459 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -13978,9 +14008,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -13988,50 +14018,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.451e-13 - H2 7.254e-14 7.266e-14 -13.139 -13.139 0.001 (0) +H(0) 8.666e-14 + H2 4.333e-14 4.340e-14 -13.363 -13.362 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.105 -66.104 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) -[13C](-4) 3.020e-21 - [13C]H4 3.020e-21 3.025e-21 -20.520 -20.519 0.001 (0) + O2 0.000e+00 0.000e+00 -65.657 -65.657 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) +[13C](-4) 3.844e-22 + [13C]H4 3.844e-22 3.851e-22 -21.415 -21.414 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.611e-33 - [14C]H4 4.611e-33 4.619e-33 -32.336 -32.335 0.001 (0) +[14C](-4) 5.870e-34 + [14C]H4 5.870e-34 5.880e-34 -33.231 -33.231 0.001 (0) [14C](4) 1.002e-16 H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0) - H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) - H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0) [14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0) [14C]O3-2 4.808e-20 3.369e-20 -19.318 -19.473 -0.155 (0) CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) - CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0) H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) @@ -14040,29 +14070,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.504 -68.503 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.505 -71.504 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.058 -71.057 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.66 -20.52 -2.86 [13C]H4 + [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -29.48 -32.34 -2.86 [14C]H4 + [14C]H4(g) -30.37 -33.23 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 + [18O]2(g) -68.77 -71.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14076,14 +14106,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.70 -18.56 -2.86 CH4 + CH4(g) -16.60 -19.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 + H2(g) -10.21 -13.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] + O2(g) -62.76 -65.66 -2.89 O2 + O[18O](g) -65.46 -68.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14192,14 +14222,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5483e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5987e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14217,16 +14247,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.040 Adjusted to redox equilibrium + pe = -1.862 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14238,25 +14268,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.455e-19 - CH4 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) +C(-4) 2.404e-20 + CH4 2.404e-20 2.408e-20 -19.619 -19.618 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14264,23 +14294,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.800e-13 - H2 8.999e-14 9.014e-14 -13.046 -13.045 0.001 (0) +H(0) 7.907e-14 + H2 3.953e-14 3.960e-14 -13.403 -13.402 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.292 -66.292 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) -[13C](-4) 7.154e-21 - [13C]H4 7.154e-21 7.165e-21 -20.145 -20.145 0.001 (0) + O2 0.000e+00 0.000e+00 -65.578 -65.577 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) +[13C](-4) 2.664e-22 + [13C]H4 2.664e-22 2.668e-22 -21.575 -21.574 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) @@ -14289,56 +14319,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.006e-32 - [14C]H4 1.006e-32 1.008e-32 -31.997 -31.997 0.001 (0) +[14C](-4) 3.747e-34 + [14C]H4 3.747e-34 3.753e-34 -33.426 -33.426 0.001 (0) [14C](4) 9.234e-17 H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0) - H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) - H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0) [14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0) [14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0) CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) - CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0) - H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) [14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.691 -68.691 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.692 -71.692 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.978 -70.977 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.28 -20.14 -2.86 [13C]H4 + [13C]H4(g) -18.71 -21.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -29.14 -32.00 -2.86 [14C]H4 + [14C]H4(g) -30.57 -33.43 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -69.40 -71.69 -2.29 [18O]2 + [18O]2(g) -68.69 -70.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14352,14 +14382,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.33 -18.19 -2.86 CH4 + CH4(g) -16.76 -19.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.90 -13.05 -3.15 H2 + H2(g) -10.25 -13.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.40 -66.29 -2.89 O2 - O[18O](g) -66.10 -68.99 -2.89 O[18O] + O2(g) -62.68 -65.58 -2.89 O2 + O[18O](g) -65.38 -68.28 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14383,6 +14413,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14468,14 +14504,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5461e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14493,16 +14529,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.143 Adjusted to redox equilibrium + pe = -1.995 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 + Iterations = 57 (158 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14514,15 +14550,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.282e-18 - CH4 4.282e-18 4.289e-18 -17.368 -17.368 0.001 (0) +C(-4) 2.793e-19 + CH4 2.793e-19 2.798e-19 -18.554 -18.553 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -14530,9 +14566,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14540,81 +14576,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.889e-13 - H2 1.444e-13 1.447e-13 -12.840 -12.840 0.001 (0) +H(0) 1.460e-13 + H2 7.299e-14 7.311e-14 -13.137 -13.136 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.703 -66.702 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) -[13C](-4) 4.746e-20 - [13C]H4 4.746e-20 4.753e-20 -19.324 -19.323 0.001 (0) + O2 0.000e+00 0.000e+00 -66.110 -66.110 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) +[13C](-4) 3.095e-21 + [13C]H4 3.095e-21 3.101e-21 -20.509 -20.509 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.149e-32 - [14C]H4 6.149e-32 6.159e-32 -31.211 -31.210 0.001 (0) +[14C](-4) 4.011e-33 + [14C]H4 4.011e-33 4.018e-33 -32.397 -32.396 0.001 (0) [14C](4) 8.507e-17 H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0) - H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) - H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0) [14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0) [14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0) CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0) + H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) - H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) [14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.102 -69.101 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.103 -72.103 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.510 -71.510 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.46 -19.32 -2.86 [13C]H4 + [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -69.81 -72.10 -2.29 [18O]2 + [18O]2(g) -69.22 -71.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14628,14 +14664,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.51 -17.37 -2.86 CH4 + CH4(g) -15.69 -18.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.69 -12.84 -3.15 H2 + H2(g) -9.99 -13.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.81 -66.70 -2.89 O2 - O[18O](g) -66.51 -69.40 -2.89 O[18O] + O2(g) -63.22 -66.11 -2.89 O2 + O[18O](g) -65.92 -68.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14659,12 +14695,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 59. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14750,14 +14780,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14775,16 +14805,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.193 Adjusted to redox equilibrium + pe = -2.042 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 113 (214 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14796,25 +14826,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.078e-17 - CH4 1.078e-17 1.080e-17 -16.967 -16.967 0.001 (0) +C(-4) 6.713e-19 + CH4 6.713e-19 6.724e-19 -18.173 -18.172 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -14822,50 +14852,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.639e-13 - H2 1.819e-13 1.822e-13 -12.740 -12.739 0.001 (0) +H(0) 1.818e-13 + H2 9.088e-14 9.103e-14 -13.042 -13.041 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.904 -66.903 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) -[13C](-4) 1.195e-19 - [13C]H4 1.195e-19 1.197e-19 -18.923 -18.922 0.001 (0) + O2 0.000e+00 0.000e+00 -66.301 -66.300 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) +[13C](-4) 7.439e-21 + [13C]H4 7.439e-21 7.451e-21 -20.128 -20.128 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.426e-31 - [14C]H4 1.426e-31 1.428e-31 -30.846 -30.845 0.001 (0) +[14C](-4) 8.880e-33 + [14C]H4 8.880e-33 8.894e-33 -32.052 -32.051 0.001 (0) [14C](4) 7.837e-17 H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0) - H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) - H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0) [14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0) [14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0) CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) - CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0) H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) @@ -14874,29 +14904,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.303 -69.302 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.304 -72.303 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.701 -71.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.06 -18.92 -2.86 [13C]H4 + [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.19 -32.05 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -70.01 -72.30 -2.29 [18O]2 + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14910,14 +14940,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.11 -16.97 -2.86 CH4 + CH4(g) -15.31 -18.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 + H2(g) -9.89 -13.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.01 -66.90 -2.89 O2 - O[18O](g) -66.71 -69.60 -2.89 O[18O] + O2(g) -63.41 -66.30 -2.89 O2 + O[18O](g) -66.11 -69.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14941,12 +14971,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 60. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15032,14 +15056,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.565e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.7748e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15057,16 +15081,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium + pe = -2.059 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15078,14 +15102,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.246e-17 - CH4 1.246e-17 1.248e-17 -16.905 -16.904 0.001 (0) +C(-4) 9.176e-19 + CH4 9.176e-19 9.191e-19 -18.037 -18.037 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -15094,9 +15118,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15104,23 +15128,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.772e-13 - H2 1.886e-13 1.889e-13 -12.724 -12.724 0.001 (0) +H(0) 1.965e-13 + H2 9.826e-14 9.843e-14 -13.008 -13.007 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.935 -66.934 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) -[13C](-4) 1.381e-19 - [13C]H4 1.381e-19 1.383e-19 -18.860 -18.859 0.001 (0) + O2 0.000e+00 0.000e+00 -66.369 -66.368 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) +[13C](-4) 1.017e-20 + [13C]H4 1.017e-20 1.019e-20 -19.993 -19.992 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -15129,56 +15153,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.518e-31 - [14C]H4 1.518e-31 1.521e-31 -30.819 -30.818 0.001 (0) +[14C](-4) 1.118e-32 + [14C]H4 1.118e-32 1.120e-32 -31.952 -31.951 0.001 (0) [14C](4) 7.219e-17 H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0) - H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) - H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0) [14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0) [14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0) CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0) - H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) [14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.334 -69.333 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.335 -72.334 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.769 -71.768 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 + [13C]H4(g) -17.13 -19.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -69.48 -71.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15192,14 +15216,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 + CH4(g) -15.18 -18.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.86 -13.01 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -63.48 -66.37 -2.89 O2 + O[18O](g) -66.18 -69.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15223,12 +15247,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 61. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15314,14 +15332,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5726e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5291e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15339,16 +15357,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium + pe = -2.038 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 (198 overall) + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15360,25 +15378,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.184e-17 - CH4 1.184e-17 1.185e-17 -16.927 -16.926 0.001 (0) +C(-4) 6.172e-19 + CH4 6.172e-19 6.182e-19 -18.210 -18.209 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15386,81 +15404,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.724e-13 - H2 1.862e-13 1.865e-13 -12.730 -12.729 0.001 (0) +H(0) 1.780e-13 + H2 8.899e-14 8.914e-14 -13.051 -13.050 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.924 -66.923 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) -[13C](-4) 1.312e-19 - [13C]H4 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) + O2 0.000e+00 0.000e+00 -66.283 -66.282 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) +[13C](-4) 6.840e-21 + [13C]H4 6.840e-21 6.851e-21 -20.165 -20.164 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.329e-31 - [14C]H4 1.329e-31 1.331e-31 -30.877 -30.876 0.001 (0) +[14C](-4) 6.929e-33 + [14C]H4 6.929e-33 6.940e-33 -32.159 -32.159 0.001 (0) [14C](4) 6.651e-17 H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0) - H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) - H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0) [14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0) [14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0) CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) - CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0) + H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) - H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) [14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.324 -72.323 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.683 -71.682 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]H4(g) -17.30 -20.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -28.02 -30.88 -2.86 [14C]H4 + [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + [18O]2(g) -69.39 -71.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15474,14 +15492,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.07 -16.93 -2.86 CH4 + CH4(g) -15.35 -18.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.90 -13.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] + O2(g) -63.39 -66.28 -2.89 O2 + O[18O](g) -66.09 -68.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15505,6 +15523,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15590,14 +15614,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.623e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6459e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15615,16 +15639,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.200 Adjusted to redox equilibrium + pe = -2.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15636,15 +15660,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.220e-17 - CH4 1.220e-17 1.222e-17 -16.914 -16.913 0.001 (0) +C(-4) 3.344e-19 + CH4 3.344e-19 3.349e-19 -18.476 -18.475 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -15652,9 +15676,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15662,50 +15686,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.753e-13 - H2 1.876e-13 1.880e-13 -12.727 -12.726 0.001 (0) +H(0) 1.527e-13 + H2 7.635e-14 7.647e-14 -13.117 -13.117 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.931 -66.930 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) -[13C](-4) 1.352e-19 - [13C]H4 1.352e-19 1.354e-19 -18.869 -18.868 0.001 (0) + O2 0.000e+00 0.000e+00 -66.149 -66.149 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) +[13C](-4) 3.706e-21 + [13C]H4 3.706e-21 3.712e-21 -20.431 -20.430 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.262e-31 - [14C]H4 1.262e-31 1.264e-31 -30.899 -30.898 0.001 (0) +[14C](-4) 3.458e-33 + [14C]H4 3.458e-33 3.464e-33 -32.461 -32.460 0.001 (0) [14C](4) 6.127e-17 H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0) - H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) - H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0) [14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0) [14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0) CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) - CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0) H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) @@ -15714,29 +15738,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.330 -69.329 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.331 -72.330 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.550 -71.549 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 + [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 + [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -69.26 -71.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15750,14 +15774,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.05 -16.91 -2.86 CH4 + CH4(g) -15.62 -18.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.97 -13.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -63.26 -66.15 -2.89 O2 + O[18O](g) -65.96 -68.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15872,14 +15896,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5477e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15897,16 +15921,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.227 Adjusted to redox equilibrium + pe = -2.051 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15918,25 +15942,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.004e-17 - CH4 2.004e-17 2.007e-17 -16.698 -16.697 0.001 (0) +C(-4) 7.807e-19 + CH4 7.807e-19 7.820e-19 -18.107 -18.107 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -15944,23 +15968,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.248e-13 - H2 2.124e-13 2.128e-13 -12.673 -12.672 0.001 (0) +H(0) 1.888e-13 + H2 9.438e-14 9.453e-14 -13.025 -13.024 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.038 -67.038 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) -[13C](-4) 2.221e-19 - [13C]H4 2.221e-19 2.224e-19 -18.653 -18.653 0.001 (0) + O2 0.000e+00 0.000e+00 -66.334 -66.333 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) +[13C](-4) 8.653e-21 + [13C]H4 8.653e-21 8.667e-21 -20.063 -20.062 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -15969,56 +15993,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.909e-31 - [14C]H4 1.909e-31 1.912e-31 -30.719 -30.718 0.001 (0) +[14C](-4) 7.438e-33 + [14C]H4 7.438e-33 7.451e-33 -32.129 -32.128 0.001 (0) [14C](4) 5.644e-17 H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0) - H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) - H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0) [14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0) [14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0) CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) - CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0) - H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) [14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.437 -69.437 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.438 -72.438 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.734 -71.733 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.79 -18.65 -2.86 [13C]H4 + [13C]H4(g) -17.20 -20.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 + [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -70.15 -72.44 -2.29 [18O]2 + [18O]2(g) -69.44 -71.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16032,14 +16056,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.84 -16.70 -2.86 CH4 + CH4(g) -15.25 -18.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.52 -12.67 -3.15 H2 + H2(g) -9.87 -13.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.15 -67.04 -2.89 O2 - O[18O](g) -66.85 -69.74 -2.89 O[18O] + O2(g) -63.44 -66.33 -2.89 O2 + O[18O](g) -66.14 -69.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16148,14 +16172,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5606e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16173,16 +16197,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.256 Adjusted to redox equilibrium + pe = -2.145 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 89 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16194,15 +16218,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.407e-17 - CH4 3.407e-17 3.413e-17 -16.468 -16.467 0.001 (0) +C(-4) 4.479e-18 + CH4 4.479e-18 4.486e-18 -17.349 -17.348 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -16210,9 +16234,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16220,81 +16244,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.851e-13 - H2 2.426e-13 2.430e-13 -12.615 -12.614 0.001 (0) +H(0) 2.921e-13 + H2 1.461e-13 1.463e-13 -12.835 -12.835 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.154 -67.153 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) -[13C](-4) 3.776e-19 - [13C]H4 3.776e-19 3.782e-19 -18.423 -18.422 0.001 (0) + O2 0.000e+00 0.000e+00 -66.713 -66.712 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) +[13C](-4) 4.964e-20 + [13C]H4 4.964e-20 4.972e-20 -19.304 -19.303 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.990e-31 - [14C]H4 2.990e-31 2.995e-31 -30.524 -30.524 0.001 (0) +[14C](-4) 3.931e-32 + [14C]H4 3.931e-32 3.938e-32 -31.405 -31.405 0.001 (0) [14C](4) 5.200e-17 H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0) - H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) - H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0) [14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0) [14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0) CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) - CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0) + H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) - H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) [14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.553 -69.552 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.554 -72.553 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.113 -72.112 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.56 -18.42 -2.86 [13C]H4 + [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.66 -30.52 -2.86 [14C]H4 + [14C]H4(g) -28.54 -31.40 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -70.26 -72.55 -2.29 [18O]2 + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16308,14 +16332,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.61 -16.47 -2.86 CH4 + CH4(g) -14.49 -17.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.26 -67.15 -2.89 O2 - O[18O](g) -66.96 -69.85 -2.89 O[18O] + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16430,14 +16454,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7349e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16455,16 +16479,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.217 Adjusted to redox equilibrium + pe = -2.029 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 119 (220 overall) + Iterations = 178 (279 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16476,25 +16500,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.684e-17 - CH4 1.684e-17 1.687e-17 -16.774 -16.773 0.001 (0) +C(-4) 5.279e-19 + CH4 5.279e-19 5.287e-19 -18.277 -18.277 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16502,50 +16526,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.068e-13 - H2 2.034e-13 2.037e-13 -12.692 -12.691 0.001 (0) +H(0) 1.712e-13 + H2 8.558e-14 8.572e-14 -13.068 -13.067 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.001 -67.000 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) -[13C](-4) 1.866e-19 - [13C]H4 1.866e-19 1.869e-19 -18.729 -18.728 0.001 (0) + O2 0.000e+00 0.000e+00 -66.249 -66.248 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) +[13C](-4) 5.850e-21 + [13C]H4 5.850e-21 5.860e-21 -20.233 -20.232 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.362e-31 - [14C]H4 1.362e-31 1.364e-31 -30.866 -30.865 0.001 (0) +[14C](-4) 4.268e-33 + [14C]H4 4.268e-33 4.275e-33 -32.370 -32.369 0.001 (0) [14C](4) 4.790e-17 H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0) - H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) - H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0) [14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0) [14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0) CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) - CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0) H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) @@ -16554,29 +16578,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.649 -71.648 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -17.37 -20.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + [18O]2(g) -69.36 -71.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16590,14 +16614,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.91 -16.77 -2.86 CH4 + CH4(g) -15.42 -18.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.92 -13.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.36 -66.25 -2.89 O2 + O[18O](g) -66.06 -68.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16712,14 +16736,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.785e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7299e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16737,16 +16761,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.218 Adjusted to redox equilibrium + pe = -2.064 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 (160 overall) + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16758,14 +16782,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.697e-17 - CH4 1.697e-17 1.699e-17 -16.770 -16.770 0.001 (0) +C(-4) 9.984e-19 + CH4 9.984e-19 1.000e-18 -18.001 -18.000 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -16774,9 +16798,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -16784,23 +16808,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.075e-13 - H2 2.038e-13 2.041e-13 -12.691 -12.690 0.001 (0) +H(0) 2.007e-13 + H2 1.004e-13 1.005e-13 -12.998 -12.998 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.002 -67.001 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) -[13C](-4) 1.880e-19 - [13C]H4 1.880e-19 1.883e-19 -18.726 -18.725 0.001 (0) + O2 0.000e+00 0.000e+00 -66.387 -66.386 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) +[13C](-4) 1.107e-20 + [13C]H4 1.107e-20 1.108e-20 -19.956 -19.955 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -16809,56 +16833,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.264e-31 - [14C]H4 1.264e-31 1.266e-31 -30.898 -30.898 0.001 (0) +[14C](-4) 7.436e-33 + [14C]H4 7.436e-33 7.449e-33 -32.129 -32.128 0.001 (0) [14C](4) 4.413e-17 H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0) - H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) - H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0) [14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0) [14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0) CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) - CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0) - H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) [14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.401 -69.400 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.402 -72.401 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.787 -71.786 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]H4(g) -17.10 -19.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 + [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + [18O]2(g) -69.50 -71.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16872,14 +16896,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.91 -16.77 -2.86 CH4 + CH4(g) -15.14 -18.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.85 -13.00 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.49 -66.39 -2.89 O2 + O[18O](g) -66.19 -69.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16903,6 +16927,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 67. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16988,14 +17018,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6065e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17013,16 +17043,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium + pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 127 (228 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17034,25 +17064,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.803e-17 - CH4 2.803e-17 2.808e-17 -16.552 -16.552 0.001 (0) +C(-4) 8.337e-18 + CH4 8.337e-18 8.350e-18 -17.079 -17.078 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17060,81 +17090,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.620e-13 - H2 2.310e-13 2.314e-13 -12.636 -12.636 0.001 (0) +H(0) 3.412e-13 + H2 1.706e-13 1.709e-13 -12.768 -12.767 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.111 -67.110 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) -[13C](-4) 3.107e-19 - [13C]H4 3.107e-19 3.112e-19 -18.508 -18.507 0.001 (0) + O2 0.000e+00 0.000e+00 -66.848 -66.847 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) +[13C](-4) 9.240e-20 + [13C]H4 9.240e-20 9.255e-20 -19.034 -19.034 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.924e-31 - [14C]H4 1.924e-31 1.927e-31 -30.716 -30.715 0.001 (0) +[14C](-4) 5.720e-32 + [14C]H4 5.720e-32 5.730e-32 -31.243 -31.242 0.001 (0) [14C](4) 4.065e-17 H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0) - H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) - H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0) [14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0) [14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0) CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) - CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0) + H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) - H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) [14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.510 -69.509 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.511 -72.511 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.248 -72.247 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 + [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -27.86 -30.72 -2.86 [14C]H4 + [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17148,14 +17178,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.69 -16.55 -2.86 CH4 + CH4(g) -14.22 -17.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17270,14 +17300,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5252e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6076e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17295,16 +17325,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.243 Adjusted to redox equilibrium + pe = -2.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 64 (165 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17316,15 +17346,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.708e-17 - CH4 2.708e-17 2.712e-17 -16.567 -16.567 0.001 (0) +C(-4) 1.490e-17 + CH4 1.490e-17 1.493e-17 -16.827 -16.826 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -17332,9 +17362,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17342,50 +17372,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.581e-13 - H2 2.290e-13 2.294e-13 -12.640 -12.639 0.001 (0) +H(0) 3.945e-13 + H2 1.973e-13 1.976e-13 -12.705 -12.704 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.104 -67.103 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) -[13C](-4) 3.001e-19 - [13C]H4 3.001e-19 3.006e-19 -18.523 -18.522 0.001 (0) + O2 0.000e+00 0.000e+00 -66.974 -66.973 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) +[13C](-4) 1.652e-19 + [13C]H4 1.652e-19 1.654e-19 -18.782 -18.781 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.712e-31 - [14C]H4 1.712e-31 1.714e-31 -30.767 -30.766 0.001 (0) +[14C](-4) 9.419e-32 + [14C]H4 9.419e-32 9.435e-32 -31.026 -31.025 0.001 (0) [14C](4) 3.745e-17 H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0) - H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) - H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0) [14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0) [14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0) CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) - CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0) H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) @@ -17394,29 +17424,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.503 -69.502 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.504 -72.503 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.374 -72.373 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.66 -18.52 -2.86 [13C]H4 + [13C]H4(g) -15.92 -18.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -28.17 -31.03 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -70.21 -72.50 -2.29 [18O]2 + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17430,14 +17460,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.71 -16.57 -2.86 CH4 + CH4(g) -13.97 -16.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.55 -12.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.21 -67.10 -2.89 O2 - O[18O](g) -66.91 -69.80 -2.89 O[18O] + O2(g) -64.08 -66.97 -2.89 O2 + O[18O](g) -66.78 -69.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17546,14 +17576,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6371e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17571,16 +17601,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.272 Adjusted to redox equilibrium + pe = -2.238 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 99 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17592,25 +17622,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.638e-17 - CH4 4.638e-17 4.646e-17 -16.334 -16.333 0.001 (0) +C(-4) 2.453e-17 + CH4 2.453e-17 2.457e-17 -16.610 -16.610 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17618,23 +17648,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.240e-13 - H2 2.620e-13 2.624e-13 -12.582 -12.581 0.001 (0) +H(0) 4.469e-13 + H2 2.234e-13 2.238e-13 -12.651 -12.650 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.221 -67.220 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) -[13C](-4) 5.141e-19 - [13C]H4 5.141e-19 5.149e-19 -18.289 -18.288 0.001 (0) + O2 0.000e+00 0.000e+00 -67.082 -67.082 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) +[13C](-4) 2.719e-19 + [13C]H4 2.719e-19 2.723e-19 -18.566 -18.565 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -17643,56 +17673,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.701e-31 - [14C]H4 2.701e-31 2.705e-31 -30.568 -30.568 0.001 (0) +[14C](-4) 1.429e-31 + [14C]H4 1.429e-31 1.431e-31 -30.845 -30.844 0.001 (0) [14C](4) 3.450e-17 H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0) - H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) - H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0) [14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0) [14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0) CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) - CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0) - H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) [14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.620 -69.619 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.621 -72.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.482 -72.482 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.43 -18.29 -2.86 [13C]H4 + [13C]H4(g) -15.70 -18.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -27.71 -30.57 -2.86 [14C]H4 + [14C]H4(g) -27.98 -30.84 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17706,14 +17736,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.47 -16.33 -2.86 CH4 + CH4(g) -13.75 -16.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.19 -67.08 -2.89 O2 + O[18O](g) -66.89 -69.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17828,14 +17858,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6535e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7274e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.8834e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17853,16 +17883,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.275 Adjusted to redox equilibrium + pe = -2.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 97 (198 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17874,15 +17904,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.914e-17 - CH4 4.914e-17 4.923e-17 -16.309 -16.308 0.001 (0) +C(-4) 2.640e-17 + CH4 2.640e-17 2.644e-17 -16.578 -16.578 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -17890,9 +17920,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -17900,81 +17930,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.317e-13 - H2 2.658e-13 2.663e-13 -12.575 -12.575 0.001 (0) +H(0) 4.551e-13 + H2 2.276e-13 2.279e-13 -12.643 -12.642 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.233 -67.232 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) -[13C](-4) 5.447e-19 - [13C]H4 5.447e-19 5.456e-19 -18.264 -18.263 0.001 (0) + O2 0.000e+00 0.000e+00 -67.098 -67.097 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) +[13C](-4) 2.926e-19 + [13C]H4 2.926e-19 2.931e-19 -18.534 -18.533 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.636e-31 - [14C]H4 2.636e-31 2.641e-31 -30.579 -30.578 0.001 (0) +[14C](-4) 1.416e-31 + [14C]H4 1.416e-31 1.418e-31 -30.849 -30.848 0.001 (0) [14C](4) 3.178e-17 H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0) - H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) - H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0) [14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0) [14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0) CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) - CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0) + H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) - H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) [14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.632 -69.631 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.633 -72.632 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.498 -72.497 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.40 -18.26 -2.86 [13C]H4 + [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.72 -30.58 -2.86 [14C]H4 + [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17988,14 +18018,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.45 -16.31 -2.86 CH4 + CH4(g) -13.72 -16.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.42 -12.57 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.34 -67.23 -2.89 O2 - O[18O](g) -67.04 -69.93 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18019,6 +18049,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18104,14 +18140,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6915e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18129,16 +18165,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.265 Adjusted to redox equilibrium + pe = -2.215 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 76 + Iterations = 71 (172 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18150,25 +18186,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.078e-17 - CH4 4.078e-17 4.085e-17 -16.390 -16.389 0.001 (0) +C(-4) 1.623e-17 + CH4 1.623e-17 1.626e-17 -16.790 -16.789 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18176,50 +18212,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.074e-13 - H2 2.537e-13 2.541e-13 -12.596 -12.595 0.001 (0) +H(0) 4.031e-13 + H2 2.015e-13 2.019e-13 -12.696 -12.695 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.193 -67.192 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) -[13C](-4) 4.520e-19 - [13C]H4 4.520e-19 4.528e-19 -18.345 -18.344 0.001 (0) + O2 0.000e+00 0.000e+00 -66.993 -66.992 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) +[13C](-4) 1.799e-19 + [13C]H4 1.799e-19 1.802e-19 -18.745 -18.744 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.016e-31 - [14C]H4 2.016e-31 2.019e-31 -30.696 -30.695 0.001 (0) +[14C](-4) 8.022e-32 + [14C]H4 8.022e-32 8.035e-32 -31.096 -31.095 0.001 (0) [14C](4) 2.928e-17 H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0) - H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) - H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0) [14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0) [14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0) CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) - CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0) H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) @@ -18228,29 +18264,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.592 -69.591 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.593 -72.592 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.393 -72.392 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 + [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 + [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -70.30 -72.59 -2.29 [18O]2 + [18O]2(g) -70.10 -72.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18264,14 +18300,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.53 -16.39 -2.86 CH4 + CH4(g) -13.93 -16.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.44 -12.59 -3.15 H2 + H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.30 -67.19 -2.89 O2 - O[18O](g) -67.00 -69.89 -2.89 O[18O] + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18386,14 +18422,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6239e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5591e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18411,16 +18447,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.259 Adjusted to redox equilibrium + pe = -2.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 69 (170 overall) + Iterations = 151 (252 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18432,14 +18468,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.600e-17 - CH4 3.600e-17 3.606e-17 -16.444 -16.443 0.001 (0) +C(-4) 1.198e-17 + CH4 1.198e-17 1.200e-17 -16.921 -16.921 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -18448,9 +18484,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18458,23 +18494,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.919e-13 - H2 2.459e-13 2.463e-13 -12.609 -12.608 0.001 (0) +H(0) 3.736e-13 + H2 1.868e-13 1.871e-13 -12.729 -12.728 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.166 -67.165 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) -[13C](-4) 3.990e-19 - [13C]H4 3.990e-19 3.997e-19 -18.399 -18.398 0.001 (0) + O2 0.000e+00 0.000e+00 -66.927 -66.926 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) +[13C](-4) 1.328e-19 + [13C]H4 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -18483,56 +18519,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.639e-31 - [14C]H4 1.639e-31 1.642e-31 -30.785 -30.785 0.001 (0) +[14C](-4) 5.455e-32 + [14C]H4 5.455e-32 5.464e-32 -31.263 -31.262 0.001 (0) [14C](4) 2.697e-17 H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0) - H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) - H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0) [14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0) [14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0) CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) - CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0) - H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) [14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.565 -69.564 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.566 -72.565 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.327 -72.326 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.54 -18.40 -2.86 [13C]H4 + [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -27.92 -30.78 -2.86 [14C]H4 + [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18546,14 +18582,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.58 -16.44 -2.86 CH4 + CH4(g) -14.06 -16.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 + H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.27 -67.16 -2.89 O2 - O[18O](g) -66.97 -69.86 -2.89 O[18O] + O2(g) -64.03 -66.93 -2.89 O2 + O[18O](g) -66.73 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18668,14 +18704,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.5529e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.2196e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.77e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18693,16 +18729,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.247 Adjusted to redox equilibrium + pe = -2.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 117 (218 overall) + Iterations = 98 (199 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18714,25 +18750,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.910e-17 - CH4 2.910e-17 2.915e-17 -16.536 -16.535 0.001 (0) +C(-4) 6.407e-18 + CH4 6.407e-18 6.417e-18 -17.193 -17.193 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -18740,81 +18776,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.664e-13 - H2 2.332e-13 2.336e-13 -12.632 -12.632 0.001 (0) +H(0) 3.195e-13 + H2 1.597e-13 1.600e-13 -12.797 -12.796 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.119 -67.119 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) -[13C](-4) 3.226e-19 - [13C]H4 3.226e-19 3.231e-19 -18.491 -18.491 0.001 (0) + O2 0.000e+00 0.000e+00 -66.791 -66.790 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) +[13C](-4) 7.101e-20 + [13C]H4 7.101e-20 7.113e-20 -19.149 -19.148 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.221e-31 - [14C]H4 1.221e-31 1.223e-31 -30.913 -30.913 0.001 (0) +[14C](-4) 2.687e-32 + [14C]H4 2.687e-32 2.691e-32 -31.571 -31.570 0.001 (0) [14C](4) 2.485e-17 H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0) - H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) - H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0) [14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0) [14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0) CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) - CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0) + H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) - H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) [14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.518 -69.518 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.519 -72.519 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.191 -72.190 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.63 -18.49 -2.86 [13C]H4 + [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -70.23 -72.52 -2.29 [18O]2 + [18O]2(g) -69.90 -72.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18828,14 +18864,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.68 -16.54 -2.86 CH4 + CH4(g) -14.33 -17.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.48 -12.63 -3.15 H2 + H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.23 -67.12 -2.89 O2 - O[18O](g) -66.93 -69.82 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18950,14 +18986,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7137e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7319e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18975,16 +19011,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.273 Adjusted to redox equilibrium + pe = -2.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 128 (229 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18996,15 +19032,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.715e-17 - CH4 4.715e-17 4.723e-17 -16.326 -16.326 0.001 (0) +C(-4) 7.947e-18 + CH4 7.947e-18 7.960e-18 -17.100 -17.099 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -19012,9 +19048,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19022,50 +19058,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.262e-13 - H2 2.631e-13 2.635e-13 -12.580 -12.579 0.001 (0) +H(0) 3.371e-13 + H2 1.686e-13 1.688e-13 -12.773 -12.772 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.224 -67.223 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) -[13C](-4) 5.227e-19 - [13C]H4 5.227e-19 5.235e-19 -18.282 -18.281 0.001 (0) + O2 0.000e+00 0.000e+00 -66.837 -66.837 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) +[13C](-4) 8.809e-20 + [13C]H4 8.809e-20 8.823e-20 -19.055 -19.054 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.822e-31 - [14C]H4 1.822e-31 1.825e-31 -30.739 -30.739 0.001 (0) +[14C](-4) 3.071e-32 + [14C]H4 3.071e-32 3.076e-32 -31.513 -31.512 0.001 (0) [14C](4) 2.289e-17 H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0) - H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) - H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0) [14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0) [14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0) CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) - CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0) H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) @@ -19074,29 +19110,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.623 -69.622 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.624 -72.623 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.238 -72.237 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 + [13C]H4(g) -16.19 -19.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -27.88 -30.74 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -69.95 -72.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19110,14 +19146,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.47 -16.33 -2.86 CH4 + CH4(g) -14.24 -17.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -63.94 -66.84 -2.89 O2 + O[18O](g) -66.64 -69.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19141,12 +19177,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 75. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19232,14 +19262,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6207e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19257,16 +19287,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.289 Adjusted to redox equilibrium + pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 (153 overall) + Iterations = 73 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19278,25 +19308,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.330e-17 - CH4 6.330e-17 6.341e-17 -16.199 -16.198 0.001 (0) +C(-4) 1.254e-17 + CH4 1.254e-17 1.256e-17 -16.902 -16.901 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19304,23 +19334,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.664e-13 - H2 2.832e-13 2.837e-13 -12.548 -12.547 0.001 (0) +H(0) 3.779e-13 + H2 1.889e-13 1.892e-13 -12.724 -12.723 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.288 -67.287 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) -[13C](-4) 7.017e-19 - [13C]H4 7.017e-19 7.028e-19 -18.154 -18.153 0.001 (0) + O2 0.000e+00 0.000e+00 -66.937 -66.936 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) +[13C](-4) 1.390e-19 + [13C]H4 1.390e-19 1.392e-19 -18.857 -18.856 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) @@ -19329,56 +19359,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.253e-31 - [14C]H4 2.253e-31 2.257e-31 -30.647 -30.646 0.001 (0) +[14C](-4) 4.464e-32 + [14C]H4 4.464e-32 4.471e-32 -31.350 -31.350 0.001 (0) [14C](4) 2.109e-17 H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0) - H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) - H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0) [14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0) [14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0) CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) - CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0) - H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) [14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.687 -69.686 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.688 -72.687 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.29 -18.15 -2.86 [13C]H4 + [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -27.79 -30.65 -2.86 [14C]H4 + [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -70.40 -72.69 -2.29 [18O]2 + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19392,14 +19422,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.34 -16.20 -2.86 CH4 + CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.40 -12.55 -3.15 H2 + H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.40 -67.29 -2.89 O2 - O[18O](g) -67.10 -69.99 -2.89 O[18O] + O2(g) -64.04 -66.94 -2.89 O2 + O[18O](g) -66.74 -69.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19423,12 +19453,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 76. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19514,14 +19538,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6571e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8248e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19539,16 +19563,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.300 Adjusted to redox equilibrium + pe = -2.202 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 107 (208 overall) + Iterations = 82 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19560,15 +19584,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.700e-17 - CH4 7.700e-17 7.713e-17 -16.114 -16.113 0.001 (0) +C(-4) 1.269e-17 + CH4 1.269e-17 1.271e-17 -16.897 -16.896 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -19576,9 +19600,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19586,81 +19610,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.948e-13 - H2 2.974e-13 2.979e-13 -12.527 -12.526 0.001 (0) +H(0) 3.790e-13 + H2 1.895e-13 1.898e-13 -12.722 -12.722 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.331 -67.330 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) -[13C](-4) 8.535e-19 - [13C]H4 8.535e-19 8.549e-19 -18.069 -18.068 0.001 (0) + O2 0.000e+00 0.000e+00 -66.939 -66.938 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) +[13C](-4) 1.406e-19 + [13C]H4 1.406e-19 1.409e-19 -18.852 -18.851 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.525e-31 - [14C]H4 2.525e-31 2.529e-31 -30.598 -30.597 0.001 (0) +[14C](-4) 4.160e-32 + [14C]H4 4.160e-32 4.167e-32 -31.381 -31.380 0.001 (0) [14C](4) 1.943e-17 H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0) - H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) - H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0) [14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0) [14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0) CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) - CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0) + H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) - H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) [14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.730 -69.729 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.731 -72.730 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.339 -72.338 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.21 -18.07 -2.86 [13C]H4 + [13C]H4(g) -15.99 -18.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -27.74 -30.60 -2.86 [14C]H4 + [14C]H4(g) -28.52 -31.38 -2.86 [14C]H4 [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -70.44 -72.73 -2.29 [18O]2 + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19674,14 +19698,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.25 -16.11 -2.86 CH4 + CH4(g) -14.04 -16.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.38 -12.53 -3.15 H2 + H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.44 -67.33 -2.89 O2 - O[18O](g) -67.14 -70.03 -2.89 O[18O] + O2(g) -64.05 -66.94 -2.89 O2 + O[18O](g) -66.75 -69.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19796,14 +19820,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5545e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5835e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19821,16 +19845,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.319 Adjusted to redox equilibrium + pe = -2.245 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 60 (161 overall) + Iterations = 104 (205 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19842,25 +19866,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.091e-16 - CH4 1.091e-16 1.093e-16 -15.962 -15.962 0.001 (0) +C(-4) 2.810e-17 + CH4 2.810e-17 2.815e-17 -16.551 -16.551 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -19868,50 +19892,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.489e-13 - H2 3.245e-13 3.250e-13 -12.489 -12.488 0.001 (0) +H(0) 4.623e-13 + H2 2.312e-13 2.315e-13 -12.636 -12.635 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.406 -67.406 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) -[13C](-4) 1.209e-18 - [13C]H4 1.209e-18 1.211e-18 -17.918 -17.917 0.001 (0) + O2 0.000e+00 0.000e+00 -67.112 -67.111 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) +[13C](-4) 3.115e-19 + [13C]H4 3.115e-19 3.120e-19 -18.507 -18.506 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.295e-31 - [14C]H4 3.295e-31 3.300e-31 -30.482 -30.481 0.001 (0) +[14C](-4) 8.490e-32 + [14C]H4 8.490e-32 8.504e-32 -31.071 -31.070 0.001 (0) [14C](4) 1.790e-17 H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0) - H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) - H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0) [14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0) [14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0) CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) - CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0) H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) @@ -19920,29 +19944,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.805 -69.805 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.806 -72.806 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.512 -72.511 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.06 -17.92 -2.86 [13C]H4 + [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -27.62 -30.48 -2.86 [14C]H4 + [14C]H4(g) -28.21 -31.07 -2.86 [14C]H4 [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -70.52 -72.81 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19956,14 +19980,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.10 -15.96 -2.86 CH4 + CH4(g) -13.69 -16.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.51 -67.41 -2.89 O2 - O[18O](g) -67.21 -70.11 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19987,12 +20011,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 78. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20078,14 +20096,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6689e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20103,16 +20121,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium + pe = -2.252 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.720e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 154 (255 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20124,14 +20142,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.533e-16 - CH4 1.533e-16 1.535e-16 -15.814 -15.814 0.001 (0) +C(-4) 3.205e-17 + CH4 3.205e-17 3.210e-17 -16.494 -16.494 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -20140,9 +20158,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20150,23 +20168,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.066e-13 - H2 3.533e-13 3.539e-13 -12.452 -12.451 0.001 (0) +H(0) 4.778e-13 + H2 2.389e-13 2.393e-13 -12.622 -12.621 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.480 -67.479 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) -[13C](-4) 1.699e-18 - [13C]H4 1.699e-18 1.702e-18 -17.770 -17.769 0.001 (0) + O2 0.000e+00 0.000e+00 -67.140 -67.140 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) +[13C](-4) 3.552e-19 + [13C]H4 3.552e-19 3.558e-19 -18.450 -18.449 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -20175,56 +20193,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.266e-31 - [14C]H4 4.266e-31 4.273e-31 -30.370 -30.369 0.001 (0) +[14C](-4) 8.917e-32 + [14C]H4 8.917e-32 8.932e-32 -31.050 -31.049 0.001 (0) [14C](4) 1.649e-17 H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0) - H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) [14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0) [14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0) CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0) - H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) [14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.879 -69.878 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.880 -72.879 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.540 -72.540 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]H4(g) -15.59 -18.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -27.51 -30.37 -2.86 [14C]H4 + [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -70.25 -72.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20238,14 +20256,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.95 -15.81 -2.86 CH4 + CH4(g) -13.63 -16.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.47 -12.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.48 -2.89 O2 - O[18O](g) -67.29 -70.18 -2.89 O[18O] + O2(g) -64.25 -67.14 -2.89 O2 + O[18O](g) -66.95 -69.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20360,14 +20378,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7081e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6559e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1546e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20385,16 +20403,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 (155 overall) + Iterations = 52 (153 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20406,25 +20424,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.629e-16 - CH4 1.629e-16 1.631e-16 -15.788 -15.787 0.001 (0) +C(-4) 2.384e-17 + CH4 2.384e-17 2.388e-17 -16.623 -16.622 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20432,81 +20450,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.173e-13 - H2 3.587e-13 3.593e-13 -12.445 -12.445 0.001 (0) +H(0) 4.437e-13 + H2 2.219e-13 2.222e-13 -12.654 -12.653 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.493 -67.493 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) -[13C](-4) 1.805e-18 - [13C]H4 1.805e-18 1.808e-18 -17.743 -17.743 0.001 (0) + O2 0.000e+00 0.000e+00 -67.076 -67.075 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) +[13C](-4) 2.643e-19 + [13C]H4 2.643e-19 2.647e-19 -18.578 -18.577 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.175e-31 - [14C]H4 4.175e-31 4.182e-31 -30.379 -30.379 0.001 (0) +[14C](-4) 6.112e-32 + [14C]H4 6.112e-32 6.122e-32 -31.214 -31.213 0.001 (0) [14C](4) 1.519e-17 H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0) - H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) - H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0) [14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0) [14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0) CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) - CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0) + H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) - H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) [14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.892 -69.892 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.893 -72.893 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.476 -72.475 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.88 -17.74 -2.86 [13C]H4 + [13C]H4(g) -15.72 -18.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -27.52 -30.38 -2.86 [14C]H4 + [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -70.19 -72.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20520,14 +20538,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -13.76 -16.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.50 -12.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -64.18 -67.08 -2.89 O2 + O[18O](g) -66.88 -69.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20551,12 +20569,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 80. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20642,14 +20654,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6467e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7558e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7208e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20667,16 +20679,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20688,15 +20700,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.621e-16 - CH4 1.621e-16 1.624e-16 -15.790 -15.789 0.001 (0) +C(-4) 1.737e-17 + CH4 1.737e-17 1.740e-17 -16.760 -16.759 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -20704,9 +20716,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20714,50 +20726,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.165e-13 - H2 3.583e-13 3.588e-13 -12.446 -12.445 0.001 (0) +H(0) 4.100e-13 + H2 2.050e-13 2.053e-13 -12.688 -12.688 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.492 -67.492 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) -[13C](-4) 1.797e-18 - [13C]H4 1.797e-18 1.800e-18 -17.745 -17.745 0.001 (0) + O2 0.000e+00 0.000e+00 -67.007 -67.007 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) +[13C](-4) 1.926e-19 + [13C]H4 1.926e-19 1.929e-19 -18.715 -18.715 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.829e-31 - [14C]H4 3.829e-31 3.835e-31 -30.417 -30.416 0.001 (0) +[14C](-4) 4.103e-32 + [14C]H4 4.103e-32 4.110e-32 -31.387 -31.386 0.001 (0) [14C](4) 1.399e-17 H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0) - H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) - H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0) [14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0) [14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0) CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) - CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0) H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) @@ -20766,29 +20778,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.891 -69.891 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.892 -72.892 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.407 -72.407 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.88 -17.74 -2.86 [13C]H4 + [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -27.56 -30.42 -2.86 [14C]H4 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -70.12 -72.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20802,14 +20814,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -13.90 -16.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -64.11 -67.01 -2.89 O2 + O[18O](g) -66.81 -69.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20904,7 +20916,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 2.17557e-15 0.18502 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil - R(13C) HCO3- 1.11808e-02 0.050964 permil + R(13C) HCO3- 1.11808e-02 0.050965 permil R(14C) HCO3- 2.21359e-15 0.18825 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11647e-02 -1.3842 permil @@ -20924,14 +20936,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7571e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.658e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20949,16 +20961,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.333 Adjusted to redox equilibrium + pe = -2.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 81 (182 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20970,25 +20982,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.426e-16 - CH4 1.426e-16 1.429e-16 -15.846 -15.845 0.001 (0) +C(-4) 1.098e-17 + CH4 1.098e-17 1.100e-17 -16.959 -16.959 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -20996,23 +21008,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.939e-13 - H2 3.470e-13 3.475e-13 -12.460 -12.459 0.001 (0) +H(0) 3.655e-13 + H2 1.828e-13 1.831e-13 -12.738 -12.737 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.464 -67.464 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) -[13C](-4) 1.581e-18 - [13C]H4 1.581e-18 1.584e-18 -17.801 -17.800 0.001 (0) + O2 0.000e+00 0.000e+00 -66.908 -66.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) +[13C](-4) 1.217e-19 + [13C]H4 1.217e-19 1.219e-19 -18.915 -18.914 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -21021,56 +21033,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.103e-31 - [14C]H4 3.103e-31 3.108e-31 -30.508 -30.507 0.001 (0) +[14C](-4) 2.389e-32 + [14C]H4 2.389e-32 2.393e-32 -31.622 -31.621 0.001 (0) [14C](4) 1.289e-17 H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0) - H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) - H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0) [14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0) [14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0) CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0) - H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) [14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.863 -69.863 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.865 -72.864 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.94 -17.80 -2.86 [13C]H4 + [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -27.65 -30.51 -2.86 [14C]H4 + [14C]H4(g) -28.76 -31.62 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.57 -72.86 -2.29 [18O]2 + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21084,14 +21096,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.99 -15.85 -2.86 CH4 + CH4(g) -14.10 -16.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.59 -12.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.57 -67.46 -2.89 O2 - O[18O](g) -67.27 -70.16 -2.89 O[18O] + O2(g) -64.01 -66.91 -2.89 O2 + O[18O](g) -66.71 -69.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21186,7 +21198,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 2.00420e-15 0.17044 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9872 permil - R(13C) HCO3- 1.11808e-02 0.054113 permil + R(13C) HCO3- 1.11808e-02 0.054114 permil R(14C) HCO3- 2.03922e-15 0.17342 pmc R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11648e-02 -1.3811 permil @@ -21206,14 +21218,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6768e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7755e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21231,16 +21243,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.335 Adjusted to redox equilibrium + pe = -2.179 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.774e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 63 (164 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21252,15 +21264,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.460e-16 - CH4 1.460e-16 1.463e-16 -15.836 -15.835 0.001 (0) +C(-4) 8.305e-18 + CH4 8.305e-18 8.319e-18 -17.081 -17.080 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -21268,9 +21280,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21278,81 +21290,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.980e-13 - H2 3.490e-13 3.496e-13 -12.457 -12.456 0.001 (0) +H(0) 3.409e-13 + H2 1.704e-13 1.707e-13 -12.768 -12.768 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) -[13C](-4) 1.619e-18 - [13C]H4 1.619e-18 1.621e-18 -17.791 -17.790 0.001 (0) + O2 0.000e+00 0.000e+00 -66.847 -66.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) +[13C](-4) 9.205e-20 + [13C]H4 9.205e-20 9.221e-20 -19.036 -19.035 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.927e-31 - [14C]H4 2.927e-31 2.932e-31 -30.534 -30.533 0.001 (0) +[14C](-4) 1.664e-32 + [14C]H4 1.664e-32 1.667e-32 -31.779 -31.778 0.001 (0) [14C](4) 1.187e-17 H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0) - H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) - H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0) [14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0) [14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0) CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) - CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0) + H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) - H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) [14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.869 -69.868 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.870 -72.869 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.247 -72.246 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.93 -17.79 -2.86 [13C]H4 + [13C]H4(g) -16.18 -19.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -27.67 -30.53 -2.86 [14C]H4 + [14C]H4(g) -28.92 -31.78 -2.86 [14C]H4 [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -70.58 -72.87 -2.29 [18O]2 + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21366,14 +21378,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.97 -15.83 -2.86 CH4 + CH4(g) -14.22 -17.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.58 -67.47 -2.89 O2 - O[18O](g) -67.28 -70.17 -2.89 O[18O] + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21482,14 +21494,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6898e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7063e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3989e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21507,16 +21519,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.349 Adjusted to redox equilibrium + pe = -2.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 59 + Iterations = 50 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21528,25 +21540,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.918e-16 - CH4 1.918e-16 1.921e-16 -15.717 -15.716 0.001 (0) +C(-4) 1.444e-17 + CH4 1.444e-17 1.447e-17 -16.840 -16.840 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21554,50 +21566,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.473e-13 - H2 3.736e-13 3.743e-13 -12.428 -12.427 0.001 (0) +H(0) 3.914e-13 + H2 1.957e-13 1.960e-13 -12.708 -12.708 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.529 -67.528 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) -[13C](-4) 2.126e-18 - [13C]H4 2.126e-18 2.130e-18 -17.672 -17.672 0.001 (0) + O2 0.000e+00 0.000e+00 -66.967 -66.966 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) +[13C](-4) 1.601e-19 + [13C]H4 1.601e-19 1.603e-19 -18.796 -18.795 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.542e-31 - [14C]H4 3.542e-31 3.547e-31 -30.451 -30.450 0.001 (0) +[14C](-4) 2.667e-32 + [14C]H4 2.667e-32 2.671e-32 -31.574 -31.573 0.001 (0) [14C](4) 1.094e-17 H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0) - H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) - H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0) [14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0) [14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0) CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) - CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0) H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) @@ -21606,29 +21618,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.928 -69.927 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.929 -72.928 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.367 -72.367 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.81 -17.67 -2.86 [13C]H4 + [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -27.59 -30.45 -2.86 [14C]H4 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.64 -72.93 -2.29 [18O]2 + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21642,14 +21654,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.86 -15.72 -2.86 CH4 + CH4(g) -13.98 -16.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.28 -12.43 -3.15 H2 + H2(g) -9.56 -12.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.64 -67.53 -2.89 O2 - O[18O](g) -67.34 -70.23 -2.89 O[18O] + O2(g) -64.07 -66.97 -2.89 O2 + O[18O](g) -66.77 -69.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21673,12 +21685,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 84. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -21764,14 +21770,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7969e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21789,16 +21795,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.340 Adjusted to redox equilibrium + pe = -2.164 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.317e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 48 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21810,14 +21816,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.604e-16 - CH4 1.604e-16 1.607e-16 -15.795 -15.794 0.001 (0) +C(-4) 6.357e-18 + CH4 6.357e-18 6.367e-18 -17.197 -17.196 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -21826,9 +21832,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -21836,23 +21842,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.146e-13 - H2 3.573e-13 3.579e-13 -12.447 -12.446 0.001 (0) +H(0) 3.188e-13 + H2 1.594e-13 1.597e-13 -12.797 -12.797 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.490 -67.489 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) -[13C](-4) 1.778e-18 - [13C]H4 1.778e-18 1.781e-18 -17.750 -17.749 0.001 (0) + O2 0.000e+00 0.000e+00 -66.789 -66.788 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) +[13C](-4) 7.046e-20 + [13C]H4 7.046e-20 7.057e-20 -19.152 -19.151 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -21861,56 +21867,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.729e-31 - [14C]H4 2.729e-31 2.733e-31 -30.564 -30.563 0.001 (0) +[14C](-4) 1.081e-32 + [14C]H4 1.081e-32 1.083e-32 -31.966 -31.965 0.001 (0) [14C](4) 1.008e-17 H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0) - H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) - H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0) [14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0) [14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0) CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) - CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0) - H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) [14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.889 -69.888 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.890 -72.889 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.189 -72.188 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.89 -17.75 -2.86 [13C]H4 + [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -27.70 -30.56 -2.86 [14C]H4 + [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + [18O]2(g) -69.90 -72.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21924,14 +21930,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.93 -15.79 -2.86 CH4 + CH4(g) -14.34 -17.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.65 -12.80 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.60 -67.49 -2.89 O2 - O[18O](g) -67.30 -70.19 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22020,7 +22026,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.56690e-15 0.13325 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil - R(13C) HCO3- 1.11809e-02 0.062154 permil + R(13C) HCO3- 1.11809e-02 0.062153 permil R(14C) HCO3- 1.59429e-15 0.13558 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11648e-02 -1.373 permil @@ -22040,14 +22046,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5747e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5583e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22065,16 +22071,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.339 Adjusted to redox equilibrium + pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.835e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 76 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22086,25 +22092,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.575e-16 - CH4 1.575e-16 1.577e-16 -15.803 -15.802 0.001 (0) +C(-4) 7.435e-18 + CH4 7.435e-18 7.447e-18 -17.129 -17.128 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22112,81 +22118,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.113e-13 - H2 3.557e-13 3.562e-13 -12.449 -12.448 0.001 (0) +H(0) 3.316e-13 + H2 1.658e-13 1.661e-13 -12.780 -12.780 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.486 -67.485 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) -[13C](-4) 1.746e-18 - [13C]H4 1.746e-18 1.748e-18 -17.758 -17.757 0.001 (0) + O2 0.000e+00 0.000e+00 -66.823 -66.822 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) +[13C](-4) 8.241e-20 + [13C]H4 8.241e-20 8.255e-20 -19.084 -19.083 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.467e-31 - [14C]H4 2.467e-31 2.472e-31 -30.608 -30.607 0.001 (0) +[14C](-4) 1.165e-32 + [14C]H4 1.165e-32 1.167e-32 -31.934 -31.933 0.001 (0) [14C](4) 9.283e-18 H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0) - H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) - H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0) [14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0) [14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0) CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) - CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0) + H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) - H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) [14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.885 -69.884 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.886 -72.885 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.223 -72.222 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 + [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -27.75 -30.61 -2.86 [14C]H4 + [14C]H4(g) -29.07 -31.93 -2.86 [14C]H4 [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.89 -2.29 [18O]2 + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22200,14 +22206,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.94 -15.80 -2.86 CH4 + CH4(g) -14.27 -17.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.49 -2.89 O2 - O[18O](g) -67.29 -70.19 -2.89 O[18O] + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22231,6 +22237,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 86. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22316,14 +22328,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6341e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6543e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.843e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22341,16 +22353,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.330 Adjusted to redox equilibrium + pe = -2.141 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 125 (226 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22362,15 +22374,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.340e-16 - CH4 1.340e-16 1.342e-16 -15.873 -15.872 0.001 (0) +C(-4) 4.115e-18 + CH4 4.115e-18 4.122e-18 -17.386 -17.385 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22378,9 +22390,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22388,50 +22400,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.832e-13 - H2 3.416e-13 3.422e-13 -12.466 -12.466 0.001 (0) +H(0) 2.860e-13 + H2 1.430e-13 1.432e-13 -12.845 -12.844 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.451 -67.450 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) -[13C](-4) 1.485e-18 - [13C]H4 1.485e-18 1.488e-18 -17.828 -17.827 0.001 (0) + O2 0.000e+00 0.000e+00 -66.695 -66.694 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) +[13C](-4) 4.561e-20 + [13C]H4 4.561e-20 4.569e-20 -19.341 -19.340 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.934e-31 - [14C]H4 1.934e-31 1.938e-31 -30.713 -30.713 0.001 (0) +[14C](-4) 5.940e-33 + [14C]H4 5.940e-33 5.950e-33 -32.226 -32.225 0.001 (0) [14C](4) 8.552e-18 H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0) - H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) - H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0) [14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0) [14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0) CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) - CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0) H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) @@ -22440,29 +22452,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.850 -69.849 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.851 -72.850 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.095 -72.094 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.97 -17.83 -2.86 [13C]H4 + [13C]H4(g) -16.48 -19.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -27.85 -30.71 -2.86 [14C]H4 + [14C]H4(g) -29.37 -32.23 -2.86 [14C]H4 [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -70.56 -72.85 -2.29 [18O]2 + [18O]2(g) -69.80 -72.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22476,14 +22488,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.01 -15.87 -2.86 CH4 + CH4(g) -14.52 -17.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.32 -12.47 -3.15 H2 + H2(g) -9.69 -12.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.56 -67.45 -2.89 O2 - O[18O](g) -67.26 -70.15 -2.89 O[18O] + O2(g) -63.80 -66.69 -2.89 O2 + O[18O](g) -66.50 -69.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22592,14 +22604,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6886e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1538e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22617,16 +22629,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.319 Adjusted to redox equilibrium + pe = -2.093 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 91 + Iterations = 100 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22638,25 +22650,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.107e-16 - CH4 1.107e-16 1.109e-16 -15.956 -15.955 0.001 (0) +C(-4) 1.714e-18 + CH4 1.714e-18 1.717e-18 -17.766 -17.765 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22664,23 +22676,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.514e-13 - H2 3.257e-13 3.262e-13 -12.487 -12.486 0.001 (0) +H(0) 2.298e-13 + H2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.409 -67.409 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) -[13C](-4) 1.227e-18 - [13C]H4 1.227e-18 1.229e-18 -17.911 -17.910 0.001 (0) + O2 0.000e+00 0.000e+00 -66.504 -66.504 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) +[13C](-4) 1.900e-20 + [13C]H4 1.900e-20 1.903e-20 -19.721 -19.721 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -22689,56 +22701,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.472e-31 - [14C]H4 1.472e-31 1.475e-31 -30.832 -30.831 0.001 (0) +[14C](-4) 2.279e-33 + [14C]H4 2.279e-33 2.283e-33 -32.642 -32.641 0.001 (0) [14C](4) 7.878e-18 H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0) - H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) - H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0) [14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0) [14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0) CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) - CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0) - H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) [14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.808 -69.808 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.810 -72.809 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.904 -71.904 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.05 -17.91 -2.86 [13C]H4 + [13C]H4(g) -16.86 -19.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -70.52 -72.81 -2.29 [18O]2 + [18O]2(g) -69.61 -71.90 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22752,14 +22764,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.10 -15.96 -2.86 CH4 + CH4(g) -14.91 -17.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -9.79 -12.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.52 -67.41 -2.89 O2 - O[18O](g) -67.22 -70.11 -2.89 O[18O] + O2(g) -63.61 -66.50 -2.89 O2 + O[18O](g) -66.31 -69.20 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22868,14 +22880,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4966e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6507e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6209e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22893,16 +22905,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.322 Adjusted to redox equilibrium + pe = -2.101 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.392e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22914,15 +22926,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.162e-16 - CH4 1.162e-16 1.164e-16 -15.935 -15.934 0.001 (0) +C(-4) 1.972e-18 + CH4 1.972e-18 1.975e-18 -17.705 -17.704 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -22930,9 +22942,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -22940,81 +22952,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.592e-13 - H2 3.296e-13 3.302e-13 -12.482 -12.481 0.001 (0) +H(0) 2.379e-13 + H2 1.190e-13 1.192e-13 -12.925 -12.924 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.420 -67.419 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) -[13C](-4) 1.288e-18 - [13C]H4 1.288e-18 1.290e-18 -17.890 -17.889 0.001 (0) + O2 0.000e+00 0.000e+00 -66.535 -66.534 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) +[13C](-4) 2.185e-20 + [13C]H4 2.185e-20 2.189e-20 -19.660 -19.660 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.423e-31 - [14C]H4 1.423e-31 1.426e-31 -30.847 -30.846 0.001 (0) +[14C](-4) 2.415e-33 + [14C]H4 2.415e-33 2.419e-33 -32.617 -32.616 0.001 (0) [14C](4) 7.257e-18 H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0) - H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) - H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0) [14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0) [14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0) CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) - CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0) + H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) - H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) [14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.819 -69.818 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.820 -72.819 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.935 -71.934 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 + [13C]H4(g) -16.80 -19.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -70.53 -72.82 -2.29 [18O]2 + [18O]2(g) -69.64 -71.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23028,14 +23040,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.07 -15.93 -2.86 CH4 + CH4(g) -14.84 -17.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.33 -12.48 -3.15 H2 + H2(g) -9.77 -12.92 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.53 -67.42 -2.89 O2 - O[18O](g) -67.23 -70.12 -2.89 O[18O] + O2(g) -63.64 -66.53 -2.89 O2 + O[18O](g) -66.34 -69.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23059,12 +23071,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 89. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23130,7 +23136,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.12852e-15 0.095972 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9862 permil - R(13C) HCO3- 1.11810e-02 0.070221 permil + R(13C) HCO3- 1.11810e-02 0.07022 permil R(14C) HCO3- 1.14824e-15 0.097649 pmc R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11649e-02 -1.365 permil @@ -23150,14 +23156,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7502e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6666e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23175,16 +23181,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium + pe = -2.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.425e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 (154 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23196,25 +23202,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.517e-16 - CH4 1.517e-16 1.520e-16 -15.819 -15.818 0.001 (0) +C(-4) 2.636e-18 + CH4 2.636e-18 2.640e-18 -17.579 -17.578 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23222,50 +23228,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.047e-13 - H2 3.524e-13 3.530e-13 -12.453 -12.452 0.001 (0) +H(0) 2.559e-13 + H2 1.279e-13 1.281e-13 -12.893 -12.892 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.478 -67.477 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) -[13C](-4) 1.682e-18 - [13C]H4 1.682e-18 1.685e-18 -17.774 -17.773 0.001 (0) + O2 0.000e+00 0.000e+00 -66.598 -66.597 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) +[13C](-4) 2.922e-20 + [13C]H4 2.922e-20 2.927e-20 -19.534 -19.534 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.712e-31 - [14C]H4 1.712e-31 1.715e-31 -30.766 -30.766 0.001 (0) +[14C](-4) 2.975e-33 + [14C]H4 2.975e-33 2.980e-33 -32.527 -32.526 0.001 (0) [14C](4) 6.686e-18 H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0) - H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) - H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0) [14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0) [14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0) CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) - CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0) H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) @@ -23274,29 +23280,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.877 -69.876 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.878 -72.877 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.998 -71.997 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]H4(g) -16.67 -19.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -69.71 -72.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23310,14 +23316,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.96 -15.82 -2.86 CH4 + CH4(g) -14.72 -17.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.58 -67.48 -2.89 O2 - O[18O](g) -67.28 -70.18 -2.89 O[18O] + O2(g) -63.70 -66.60 -2.89 O2 + O[18O](g) -66.40 -69.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23341,12 +23347,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 90. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23412,7 +23412,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 1.03963e-15 0.088412 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil - R(13C) HCO3- 1.11810e-02 0.071858 permil + R(13C) HCO3- 1.11810e-02 0.071857 permil R(14C) HCO3- 1.05779e-15 0.089957 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11650e-02 -1.3633 permil @@ -23432,14 +23432,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.692e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23457,16 +23457,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.315 Adjusted to redox equilibrium + pe = -2.079 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 122 (223 overall) + Iterations = 61 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23478,14 +23478,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.020e-16 - CH4 1.020e-16 1.022e-16 -15.991 -15.991 0.001 (0) +C(-4) 1.314e-18 + CH4 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -23494,9 +23494,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23504,23 +23504,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.381e-13 - H2 3.191e-13 3.196e-13 -12.496 -12.495 0.001 (0) +H(0) 2.150e-13 + H2 1.075e-13 1.077e-13 -12.969 -12.968 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.392 -67.391 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) -[13C](-4) 1.131e-18 - [13C]H4 1.131e-18 1.132e-18 -17.947 -17.946 0.001 (0) + O2 0.000e+00 0.000e+00 -66.447 -66.446 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) +[13C](-4) 1.457e-20 + [13C]H4 1.457e-20 1.459e-20 -19.837 -19.836 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -23529,56 +23529,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.060e-31 - [14C]H4 1.060e-31 1.062e-31 -30.975 -30.974 0.001 (0) +[14C](-4) 1.366e-33 + [14C]H4 1.366e-33 1.369e-33 -32.864 -32.864 0.001 (0) [14C](4) 6.159e-18 H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0) - H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) - H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0) [14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0) [14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0) CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) - CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0) - H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) [14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.791 -69.790 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.792 -72.791 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.847 -71.846 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.09 -17.95 -2.86 [13C]H4 + [13C]H4(g) -16.98 -19.84 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -28.11 -30.97 -2.86 [14C]H4 + [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -70.50 -72.79 -2.29 [18O]2 + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23592,14 +23592,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.13 -15.99 -2.86 CH4 + CH4(g) -15.02 -17.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.35 -12.50 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.50 -67.39 -2.89 O2 - O[18O](g) -67.20 -70.09 -2.89 O[18O] + O2(g) -63.55 -66.45 -2.89 O2 + O[18O](g) -66.25 -69.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23623,6 +23623,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 91. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23708,14 +23714,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5146e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23733,16 +23739,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.333 Adjusted to redox equilibrium + pe = -2.096 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.834e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 + Iterations = 58 (159 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23754,25 +23760,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.424e-16 - CH4 1.424e-16 1.426e-16 -15.847 -15.846 0.001 (0) +C(-4) 1.788e-18 + CH4 1.788e-18 1.791e-18 -17.748 -17.747 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -23780,81 +23786,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.936e-13 - H2 3.468e-13 3.474e-13 -12.460 -12.459 0.001 (0) +H(0) 2.322e-13 + H2 1.161e-13 1.163e-13 -12.935 -12.934 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.464 -67.463 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) -[13C](-4) 1.578e-18 - [13C]H4 1.578e-18 1.581e-18 -17.802 -17.801 0.001 (0) + O2 0.000e+00 0.000e+00 -66.514 -66.513 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) +[13C](-4) 1.982e-20 + [13C]H4 1.982e-20 1.985e-20 -19.703 -19.702 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.363e-31 - [14C]H4 1.363e-31 1.366e-31 -30.865 -30.865 0.001 (0) +[14C](-4) 1.713e-33 + [14C]H4 1.713e-33 1.715e-33 -32.766 -32.766 0.001 (0) [14C](4) 5.674e-18 H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0) - H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) - H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0) [14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0) [14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0) CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0) + H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) - H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) [14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.863 -69.862 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.864 -72.863 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.914 -71.913 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.94 -17.80 -2.86 [13C]H4 + [13C]H4(g) -16.84 -19.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.00 -30.86 -2.86 [14C]H4 + [14C]H4(g) -29.91 -32.77 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -70.57 -72.86 -2.29 [18O]2 + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23868,14 +23874,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.99 -15.85 -2.86 CH4 + CH4(g) -14.89 -17.75 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.31 -12.46 -3.15 H2 + H2(g) -9.78 -12.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.57 -67.46 -2.89 O2 - O[18O](g) -67.27 -70.16 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23899,12 +23905,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 92. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23979,7 +23979,7 @@ Calcite 5.00e-04 R(14C) CH4(aq) 8.82289e-16 0.075032 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0556 permil - R(14C) Calcite 9.01268e-16 0.076646 pmc + R(14C) Calcite 9.01267e-16 0.076646 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23990,14 +23990,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6337e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7676e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24015,16 +24015,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.343 Adjusted to redox equilibrium + pe = -2.073 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 109 (210 overall) + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24036,15 +24036,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.712e-16 - CH4 1.712e-16 1.715e-16 -15.767 -15.766 0.001 (0) +C(-4) 1.170e-18 + CH4 1.170e-18 1.172e-18 -17.932 -17.931 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24052,9 +24052,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24062,50 +24062,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.263e-13 - H2 3.632e-13 3.638e-13 -12.440 -12.439 0.001 (0) +H(0) 2.089e-13 + H2 1.044e-13 1.046e-13 -12.981 -12.980 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.504 -67.503 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) -[13C](-4) 1.898e-18 - [13C]H4 1.898e-18 1.901e-18 -17.722 -17.721 0.001 (0) + O2 0.000e+00 0.000e+00 -66.422 -66.421 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) +[13C](-4) 1.297e-20 + [13C]H4 1.297e-20 1.299e-20 -19.887 -19.886 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.510e-31 - [14C]H4 1.510e-31 1.513e-31 -30.821 -30.820 0.001 (0) +[14C](-4) 1.033e-33 + [14C]H4 1.033e-33 1.034e-33 -32.986 -32.985 0.001 (0) [14C](4) 5.227e-18 H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0) - H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) - H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0) [14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0) [14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0) CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0) H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) @@ -24114,29 +24114,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.903 -69.902 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.904 -72.903 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.822 -71.821 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.86 -17.72 -2.86 [13C]H4 + [13C]H4(g) -17.03 -19.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -70.61 -72.90 -2.29 [18O]2 + [18O]2(g) -69.53 -71.82 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24150,14 +24150,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.91 -15.77 -2.86 CH4 + CH4(g) -15.07 -17.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.83 -12.98 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.61 -67.50 -2.89 O2 - O[18O](g) -67.31 -70.20 -2.89 O[18O] + O2(g) -63.53 -66.42 -2.89 O2 + O[18O](g) -66.23 -69.12 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24181,12 +24181,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 93. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24272,14 +24266,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6092e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5781e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24297,16 +24291,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.346 Adjusted to redox equilibrium + pe = -2.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 (181 overall) + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24318,25 +24312,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.806e-16 - CH4 1.806e-16 1.809e-16 -15.743 -15.743 0.001 (0) +C(-4) 2.300e-18 + CH4 2.300e-18 2.303e-18 -17.638 -17.638 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24344,23 +24338,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.361e-13 - H2 3.681e-13 3.687e-13 -12.434 -12.433 0.001 (0) +H(0) 2.473e-13 + H2 1.236e-13 1.238e-13 -12.908 -12.907 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.516 -67.515 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) -[13C](-4) 2.002e-18 - [13C]H4 2.002e-18 2.005e-18 -17.699 -17.698 0.001 (0) + O2 0.000e+00 0.000e+00 -66.568 -66.567 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) +[13C](-4) 2.549e-20 + [13C]H4 2.549e-20 2.553e-20 -19.594 -19.593 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -24369,56 +24363,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.468e-31 - [14C]H4 1.468e-31 1.471e-31 -30.833 -30.833 0.001 (0) +[14C](-4) 1.869e-33 + [14C]H4 1.869e-33 1.872e-33 -32.728 -32.728 0.001 (0) [14C](4) 4.815e-18 H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0) - H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) - H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0) [14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0) [14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0) CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) - CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0) - H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) [14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.915 -69.914 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.916 -72.915 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.968 -71.968 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.84 -17.70 -2.86 [13C]H4 + [13C]H4(g) -16.73 -19.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -70.62 -72.92 -2.29 [18O]2 + [18O]2(g) -69.68 -71.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24432,14 +24426,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.88 -15.74 -2.86 CH4 + CH4(g) -14.78 -17.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.28 -12.43 -3.15 H2 + H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.62 -67.52 -2.89 O2 - O[18O](g) -67.32 -70.22 -2.89 O[18O] + O2(g) -63.68 -66.57 -2.89 O2 + O[18O](g) -66.38 -69.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24463,12 +24457,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 94. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24534,7 +24522,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 7.48764e-16 0.063677 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9855 permil - R(13C) HCO3- 1.11811e-02 0.077218 permil + R(13C) HCO3- 1.11811e-02 0.077217 permil R(14C) HCO3- 7.61849e-16 0.064789 pmc R(18O) CO3-2 1.99520e-03 -4.9855 permil R(13C) CO3-2 1.11650e-02 -1.358 permil @@ -24554,14 +24542,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6176e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24579,16 +24567,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.344 Adjusted to redox equilibrium + pe = -2.118 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 97 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24600,15 +24588,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.741e-16 - CH4 1.741e-16 1.743e-16 -15.759 -15.759 0.001 (0) +C(-4) 2.727e-18 + CH4 2.727e-18 2.732e-18 -17.564 -17.564 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -24616,9 +24604,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24626,81 +24614,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.294e-13 - H2 3.647e-13 3.653e-13 -12.438 -12.437 0.001 (0) +H(0) 2.580e-13 + H2 1.290e-13 1.292e-13 -12.889 -12.889 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.508 -67.507 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) -[13C](-4) 1.929e-18 - [13C]H4 1.929e-18 1.933e-18 -17.715 -17.714 0.001 (0) + O2 0.000e+00 0.000e+00 -66.605 -66.605 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) +[13C](-4) 3.023e-20 + [13C]H4 3.023e-20 3.028e-20 -19.520 -19.519 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.303e-31 - [14C]H4 1.303e-31 1.305e-31 -30.885 -30.884 0.001 (0) +[14C](-4) 2.042e-33 + [14C]H4 2.042e-33 2.046e-33 -32.690 -32.689 0.001 (0) [14C](4) 4.436e-18 H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0) - H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) - H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0) [14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0) [14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0) CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) - CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0) + H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) - H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) [14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.907 -69.906 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.908 -72.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.005 -72.005 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.85 -17.71 -2.86 [13C]H4 + [13C]H4(g) -16.66 -19.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -28.02 -30.88 -2.86 [14C]H4 + [14C]H4(g) -29.83 -32.69 -2.86 [14C]H4 [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -70.62 -72.91 -2.29 [18O]2 + [18O]2(g) -69.71 -72.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24714,14 +24702,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.90 -15.76 -2.86 CH4 + CH4(g) -14.70 -17.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.29 -12.44 -3.15 H2 + H2(g) -9.74 -12.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.61 -67.51 -2.89 O2 - O[18O](g) -67.31 -70.21 -2.89 O[18O] + O2(g) -63.71 -66.60 -2.89 O2 + O[18O](g) -66.41 -69.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24836,14 +24824,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5629e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7333e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.6645e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24861,16 +24849,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.363 Adjusted to redox equilibrium + pe = -2.160 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.424e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 (200 overall) + Iterations = 82 (183 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24882,25 +24870,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.476e-16 - CH4 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) +C(-4) 5.816e-18 + CH4 5.816e-18 5.826e-18 -17.235 -17.235 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -24908,50 +24896,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.965e-13 - H2 3.982e-13 3.989e-13 -12.400 -12.399 0.001 (0) +H(0) 3.118e-13 + H2 1.559e-13 1.562e-13 -12.807 -12.806 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.584 -67.583 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) -[13C](-4) 2.744e-18 - [13C]H4 2.744e-18 2.749e-18 -17.562 -17.561 0.001 (0) + O2 0.000e+00 0.000e+00 -66.770 -66.769 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) +[13C](-4) 6.447e-20 + [13C]H4 6.447e-20 6.458e-20 -19.191 -19.190 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.708e-31 - [14C]H4 1.708e-31 1.710e-31 -30.768 -30.767 0.001 (0) +[14C](-4) 4.012e-33 + [14C]H4 4.012e-33 4.019e-33 -32.397 -32.396 0.001 (0) [14C](4) 4.087e-18 H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0) - H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) - H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0) [14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0) [14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0) CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) - CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0) H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) @@ -24960,29 +24948,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.983 -69.982 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.984 -72.984 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.170 -72.169 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.70 -17.56 -2.86 [13C]H4 + [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -70.69 -72.98 -2.29 [18O]2 + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24996,14 +24984,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.75 -15.61 -2.86 CH4 + CH4(g) -14.37 -17.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.25 -12.40 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.69 -67.58 -2.89 O2 - O[18O](g) -67.39 -70.28 -2.89 O[18O] + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25027,6 +25015,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 96. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25112,14 +25106,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.8763e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25137,16 +25131,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.357 Adjusted to redox equilibrium + pe = -2.144 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 105 (206 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25158,14 +25152,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.213e-16 - CH4 2.213e-16 2.217e-16 -15.655 -15.654 0.001 (0) +C(-4) 4.373e-18 + CH4 4.373e-18 4.380e-18 -17.359 -17.359 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -25174,9 +25168,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25184,23 +25178,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.745e-13 - H2 3.872e-13 3.879e-13 -12.412 -12.411 0.001 (0) +H(0) 2.904e-13 + H2 1.452e-13 1.454e-13 -12.838 -12.837 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.560 -67.559 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) -[13C](-4) 2.453e-18 - [13C]H4 2.453e-18 2.457e-18 -17.610 -17.610 0.001 (0) + O2 0.000e+00 0.000e+00 -66.708 -66.707 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) +[13C](-4) 4.847e-20 + [13C]H4 4.847e-20 4.855e-20 -19.315 -19.314 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) @@ -25209,56 +25203,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.406e-31 - [14C]H4 1.406e-31 1.409e-31 -30.852 -30.851 0.001 (0) +[14C](-4) 2.779e-33 + [14C]H4 2.779e-33 2.783e-33 -32.556 -32.555 0.001 (0) [14C](4) 3.765e-18 H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0) - H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) - H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0) [14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0) [14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0) CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) - CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0) - H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) [14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.959 -69.958 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.960 -72.959 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.108 -72.107 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.75 -17.61 -2.86 [13C]H4 + [13C]H4(g) -16.45 -19.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -70.67 -72.96 -2.29 [18O]2 + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25272,14 +25266,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.79 -15.65 -2.86 CH4 + CH4(g) -14.50 -17.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.26 -12.41 -3.15 H2 + H2(g) -9.69 -12.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.67 -67.56 -2.89 O2 - O[18O](g) -67.37 -70.26 -2.89 O[18O] + O2(g) -63.81 -66.71 -2.89 O2 + O[18O](g) -66.51 -69.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25388,14 +25382,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8087e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25413,16 +25407,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.372 Adjusted to redox equilibrium + pe = -2.167 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.429e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 60 + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25434,25 +25428,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.914e-16 - CH4 2.914e-16 2.918e-16 -15.536 -15.535 0.001 (0) +C(-4) 6.711e-18 + CH4 6.711e-18 6.722e-18 -17.173 -17.172 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25460,81 +25454,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.296e-13 - H2 4.148e-13 4.155e-13 -12.382 -12.381 0.001 (0) +H(0) 3.232e-13 + H2 1.616e-13 1.619e-13 -12.792 -12.791 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.620 -67.619 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) -[13C](-4) 3.230e-18 - [13C]H4 3.230e-18 3.235e-18 -17.491 -17.490 0.001 (0) + O2 0.000e+00 0.000e+00 -66.801 -66.800 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) +[13C](-4) 7.439e-20 + [13C]H4 7.439e-20 7.451e-20 -19.128 -19.128 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.706e-31 - [14C]H4 1.706e-31 1.708e-31 -30.768 -30.767 0.001 (0) +[14C](-4) 3.929e-33 + [14C]H4 3.929e-33 3.935e-33 -32.406 -32.405 0.001 (0) [14C](4) 3.468e-18 H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0) - H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) - H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0) [14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0) [14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0) CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) - CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0) + H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) - H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) [14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.019 -70.018 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.020 -73.019 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.201 -72.200 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.63 -17.49 -2.86 [13C]H4 + [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 + [14C]H4(g) -29.55 -32.41 -2.86 [14C]H4 [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.73 -73.02 -2.29 [18O]2 + [18O]2(g) -69.91 -72.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25548,14 +25542,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.67 -15.53 -2.86 CH4 + CH4(g) -14.31 -17.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.23 -12.38 -3.15 H2 + H2(g) -9.64 -12.79 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.73 -67.62 -2.89 O2 - O[18O](g) -67.43 -70.32 -2.89 O[18O] + O2(g) -63.91 -66.80 -2.89 O2 + O[18O](g) -66.61 -69.50 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25585,6 +25579,12 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying reduced tolerance 1e-16 ... +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-14 ... + Using solution 1. Solution after simulation 98. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25670,14 +25670,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6843e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6593e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25695,16 +25695,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.387 Adjusted to redox equilibrium + pe = -2.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 (158 overall) + Iterations = 115 (417 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25716,15 +25716,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.806e-16 - CH4 3.806e-16 3.812e-16 -15.420 -15.419 0.001 (0) +C(-4) 9.738e-18 + CH4 9.738e-18 9.754e-18 -17.012 -17.011 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -25732,9 +25732,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -25742,50 +25742,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.869e-13 - H2 4.435e-13 4.442e-13 -12.353 -12.352 0.001 (0) +H(0) 3.547e-13 + H2 1.774e-13 1.777e-13 -12.751 -12.750 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.678 -67.677 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) -[13C](-4) 4.219e-18 - [13C]H4 4.219e-18 4.226e-18 -17.375 -17.374 0.001 (0) + O2 0.000e+00 0.000e+00 -66.882 -66.881 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) +[13C](-4) 1.079e-19 + [13C]H4 1.079e-19 1.081e-19 -18.967 -18.966 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.053e-31 - [14C]H4 2.053e-31 2.056e-31 -30.688 -30.687 0.001 (0) +[14C](-4) 5.252e-33 + [14C]H4 5.252e-33 5.260e-33 -32.280 -32.279 0.001 (0) [14C](4) 3.195e-18 H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0) - H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) - H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0) [14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0) [14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0) CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) - CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0) H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) @@ -25794,29 +25794,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.077 -70.076 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.078 -73.077 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.282 -72.281 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.51 -17.37 -2.86 [13C]H4 + [13C]H4(g) -16.11 -18.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.83 -30.69 -2.86 [14C]H4 + [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -70.79 -73.08 -2.29 [18O]2 + [18O]2(g) -69.99 -72.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25830,14 +25830,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.56 -15.42 -2.86 CH4 + CH4(g) -14.15 -17.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.20 -12.35 -3.15 H2 + H2(g) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.78 -67.68 -2.89 O2 - O[18O](g) -67.48 -70.38 -2.89 O[18O] + O2(g) -63.99 -66.88 -2.89 O2 + O[18O](g) -66.69 -69.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25861,6 +25861,12 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + Using solution 1. Solution after simulation 99. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25946,14 +25952,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5585e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25971,16 +25977,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.397 Adjusted to redox equilibrium + pe = -2.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 89 + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25992,25 +25998,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.625e-16 - CH4 4.625e-16 4.633e-16 -15.335 -15.334 0.001 (0) +C(-4) 2.686e-17 + CH4 2.686e-17 2.691e-17 -16.571 -16.570 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26018,23 +26024,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.312e-13 - H2 4.656e-13 4.664e-13 -12.332 -12.331 0.001 (0) +H(0) 4.572e-13 + H2 2.286e-13 2.290e-13 -12.641 -12.640 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) -[13C](-4) 5.127e-18 - [13C]H4 5.127e-18 5.135e-18 -17.290 -17.289 0.001 (0) + O2 0.000e+00 0.000e+00 -67.102 -67.101 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) +[13C](-4) 2.978e-19 + [13C]H4 2.978e-19 2.983e-19 -18.526 -18.525 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -26043,56 +26049,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.298e-31 - [14C]H4 2.298e-31 2.302e-31 -30.639 -30.638 0.001 (0) +[14C](-4) 1.335e-32 + [14C]H4 1.335e-32 1.337e-32 -31.875 -31.874 0.001 (0) [14C](4) 2.943e-18 H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0) - H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) - H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0) [14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0) [14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0) CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) - CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0) - H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) [14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.119 -70.118 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.120 -73.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.502 -72.501 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.43 -17.29 -2.86 [13C]H4 + [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -27.78 -30.64 -2.86 [14C]H4 + [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.83 -73.12 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26106,14 +26112,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.47 -15.33 -2.86 CH4 + CH4(g) -13.71 -16.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.18 -12.33 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.83 -67.72 -2.89 O2 - O[18O](g) -67.53 -70.42 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26137,12 +26143,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 100. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26228,14 +26228,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6269e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26253,16 +26253,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.397 Adjusted to redox equilibrium + pe = -2.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 149 (250 overall) + Iterations = 63 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26274,15 +26274,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.613e-16 - CH4 4.613e-16 4.621e-16 -15.336 -15.335 0.001 (0) +C(-4) 2.776e-17 + CH4 2.776e-17 2.781e-17 -16.557 -16.556 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -26290,9 +26290,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26300,81 +26300,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.306e-13 - H2 4.653e-13 4.661e-13 -12.332 -12.332 0.001 (0) +H(0) 4.609e-13 + H2 2.305e-13 2.308e-13 -12.637 -12.637 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.719 -67.719 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) -[13C](-4) 5.114e-18 - [13C]H4 5.114e-18 5.122e-18 -17.291 -17.291 0.001 (0) + O2 0.000e+00 0.000e+00 -67.109 -67.108 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) +[13C](-4) 3.077e-19 + [13C]H4 3.077e-19 3.082e-19 -18.512 -18.511 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.111e-31 - [14C]H4 2.111e-31 2.115e-31 -30.675 -30.675 0.001 (0) +[14C](-4) 1.270e-32 + [14C]H4 1.270e-32 1.273e-32 -31.896 -31.895 0.001 (0) [14C](4) 2.711e-18 H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0) - H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) - H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0) [14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0) [14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0) CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) - CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0) + H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) - H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) [14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.118 -70.118 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.119 -73.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.509 -72.508 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.43 -17.29 -2.86 [13C]H4 + [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -27.81 -30.67 -2.86 [14C]H4 + [14C]H4(g) -29.04 -31.90 -2.86 [14C]H4 [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -70.83 -73.12 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26388,14 +26388,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.48 -15.34 -2.86 CH4 + CH4(g) -13.70 -16.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.18 -12.33 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.83 -67.72 -2.89 O2 - O[18O](g) -67.53 -70.42 -2.89 O[18O] + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26510,14 +26510,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26535,16 +26535,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.411 Adjusted to redox equilibrium + pe = -2.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 (197 overall) + Iterations = 115 (216 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26556,25 +26556,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.956e-16 - CH4 5.956e-16 5.966e-16 -15.225 -15.224 0.001 (0) +C(-4) 4.735e-17 + CH4 4.735e-17 4.743e-17 -16.325 -16.324 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26582,50 +26582,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.920e-13 - H2 4.960e-13 4.968e-13 -12.305 -12.304 0.001 (0) +H(0) 5.267e-13 + H2 2.634e-13 2.638e-13 -12.579 -12.579 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.775 -67.774 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) -[13C](-4) 6.602e-18 - [13C]H4 6.602e-18 6.613e-18 -17.180 -17.180 0.001 (0) + O2 0.000e+00 0.000e+00 -67.225 -67.224 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) +[13C](-4) 5.248e-19 + [13C]H4 5.248e-19 5.257e-19 -18.280 -18.279 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.511e-31 - [14C]H4 2.511e-31 2.515e-31 -30.600 -30.599 0.001 (0) +[14C](-4) 1.996e-32 + [14C]H4 1.996e-32 2.000e-32 -31.700 -31.699 0.001 (0) [14C](4) 2.498e-18 H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0) - H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) - H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0) [14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0) [14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0) CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) - CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0) H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) @@ -26634,29 +26634,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.174 -70.173 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.175 -73.174 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.625 -72.624 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.32 -17.18 -2.86 [13C]H4 + [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -27.74 -30.60 -2.86 [14C]H4 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -70.88 -73.17 -2.29 [18O]2 + [18O]2(g) -70.33 -72.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26670,14 +26670,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.36 -15.22 -2.86 CH4 + CH4(g) -13.46 -16.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.15 -12.30 -3.15 H2 + H2(g) -9.43 -12.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.88 -67.77 -2.89 O2 - O[18O](g) -67.58 -70.47 -2.89 O[18O] + O2(g) -64.33 -67.22 -2.89 O2 + O[18O](g) -67.03 -69.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26792,14 +26792,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7261e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.635e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26817,16 +26817,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.436 Adjusted to redox equilibrium + pe = -2.309 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 160 (261 overall) + Iterations = 75 (176 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26838,14 +26838,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.393e-16 - CH4 9.393e-16 9.409e-16 -15.027 -15.026 0.001 (0) +C(-4) 9.146e-17 + CH4 9.146e-17 9.161e-17 -16.039 -16.038 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -26854,9 +26854,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -26864,23 +26864,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.112e-12 - H2 5.558e-13 5.567e-13 -12.255 -12.254 0.001 (0) +H(0) 6.210e-13 + H2 3.105e-13 3.110e-13 -12.508 -12.507 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.874 -67.873 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) -[13C](-4) 1.041e-17 - [13C]H4 1.041e-17 1.043e-17 -16.982 -16.982 0.001 (0) + O2 0.000e+00 0.000e+00 -67.368 -67.367 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) +[13C](-4) 1.014e-18 + [13C]H4 1.014e-18 1.015e-18 -17.994 -17.993 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -26889,56 +26889,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.648e-31 - [14C]H4 3.648e-31 3.654e-31 -30.438 -30.437 0.001 (0) +[14C](-4) 3.552e-32 + [14C]H4 3.552e-32 3.558e-32 -31.449 -31.449 0.001 (0) [14C](4) 2.301e-18 H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0) - H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) - H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0) [14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0) [14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0) CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) - CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0) - H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) [14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.273 -70.272 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.274 -73.273 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.768 -72.767 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.12 -16.98 -2.86 [13C]H4 + [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -27.58 -30.44 -2.86 [14C]H4 + [14C]H4(g) -28.59 -31.45 -2.86 [14C]H4 [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -70.98 -73.27 -2.29 [18O]2 + [18O]2(g) -70.48 -72.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26952,14 +26952,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.17 -15.03 -2.86 CH4 + CH4(g) -13.18 -16.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.10 -12.25 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.98 -67.87 -2.89 O2 - O[18O](g) -67.68 -70.57 -2.89 O[18O] + O2(g) -64.47 -67.37 -2.89 O2 + O[18O](g) -67.17 -70.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27074,14 +27074,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.954e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27099,16 +27099,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.443 Adjusted to redox equilibrium + pe = -2.318 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (216 overall) + Iterations = 125 (226 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27120,25 +27120,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.078e-15 - CH4 1.078e-15 1.079e-15 -14.968 -14.967 0.001 (0) +C(-4) 1.086e-16 + CH4 1.086e-16 1.088e-16 -15.964 -15.964 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27146,81 +27146,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.150e-12 - H2 5.752e-13 5.762e-13 -12.240 -12.239 0.001 (0) +H(0) 6.482e-13 + H2 3.241e-13 3.246e-13 -12.489 -12.489 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.904 -67.903 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) -[13C](-4) 1.194e-17 - [13C]H4 1.194e-17 1.196e-17 -16.923 -16.922 0.001 (0) + O2 0.000e+00 0.000e+00 -67.405 -67.405 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) +[13C](-4) 1.204e-18 + [13C]H4 1.204e-18 1.206e-18 -17.920 -17.919 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.856e-31 - [14C]H4 3.856e-31 3.862e-31 -30.414 -30.413 0.001 (0) +[14C](-4) 3.885e-32 + [14C]H4 3.885e-32 3.891e-32 -31.411 -31.410 0.001 (0) [14C](4) 2.120e-18 H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0) - H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) - H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0) [14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0) [14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0) CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) - CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0) + H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) - H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) [14C]O2[18O]-2 6.086e-24 4.264e-24 -23.216 -23.370 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.303 -70.302 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.304 -73.303 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.805 -72.805 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.06 -16.92 -2.86 [13C]H4 + [13C]H4(g) -15.06 -17.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -27.55 -30.41 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -71.01 -73.30 -2.29 [18O]2 + [18O]2(g) -70.51 -72.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27234,14 +27234,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.11 -14.97 -2.86 CH4 + CH4(g) -13.10 -15.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.09 -12.24 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.01 -67.90 -2.89 O2 - O[18O](g) -67.71 -70.60 -2.89 O[18O] + O2(g) -64.51 -67.40 -2.89 O2 + O[18O](g) -67.21 -70.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27356,14 +27356,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5767e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.4988e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27381,16 +27381,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.438 Adjusted to redox equilibrium + pe = -2.310 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 110 (211 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27402,15 +27402,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.892e-16 - CH4 9.892e-16 9.908e-16 -15.005 -15.004 0.001 (0) +C(-4) 9.291e-17 + CH4 9.291e-17 9.307e-17 -16.032 -16.031 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27418,9 +27418,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27428,50 +27428,50 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.126e-12 - H2 5.631e-13 5.640e-13 -12.249 -12.249 0.001 (0) +H(0) 6.234e-13 + H2 3.117e-13 3.122e-13 -12.506 -12.506 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.885 -67.884 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) -[13C](-4) 1.096e-17 - [13C]H4 1.096e-17 1.098e-17 -16.960 -16.959 0.001 (0) + O2 0.000e+00 0.000e+00 -67.371 -67.371 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) +[13C](-4) 1.030e-18 + [13C]H4 1.030e-18 1.032e-18 -17.987 -17.986 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.261e-31 - [14C]H4 3.261e-31 3.266e-31 -30.487 -30.486 0.001 (0) +[14C](-4) 3.063e-32 + [14C]H4 3.063e-32 3.068e-32 -31.514 -31.513 0.001 (0) [14C](4) 1.953e-18 H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0) - H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) - H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0) [14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0) [14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0) CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) - CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0) H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) @@ -27480,29 +27480,29 @@ O(0) 0.000e+00 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.284 -70.283 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.285 -73.284 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.771 -72.771 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.10 -16.96 -2.86 [13C]H4 + [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -27.63 -30.49 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.99 -73.28 -2.29 [18O]2 + [18O]2(g) -70.48 -72.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27516,14 +27516,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.14 -15.00 -2.86 CH4 + CH4(g) -13.17 -16.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.10 -12.25 -3.15 H2 + H2(g) -9.36 -12.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.99 -67.88 -2.89 O2 - O[18O](g) -67.69 -70.58 -2.89 O[18O] + O2(g) -64.48 -67.37 -2.89 O2 + O[18O](g) -67.18 -70.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27547,12 +27547,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 105. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27638,14 +27632,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6515e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7619e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27663,16 +27657,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.448 Adjusted to redox equilibrium + pe = -2.327 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 111 (212 overall) + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27684,25 +27678,25 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.179e-15 - CH4 1.179e-15 1.181e-15 -14.929 -14.928 0.001 (0) +C(-4) 1.279e-16 + CH4 1.279e-16 1.281e-16 -15.893 -15.892 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27710,23 +27704,23 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.177e-12 - H2 5.883e-13 5.892e-13 -12.230 -12.230 0.001 (0) +H(0) 6.753e-13 + H2 3.376e-13 3.382e-13 -12.472 -12.471 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.923 -67.922 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) -[13C](-4) 1.307e-17 - [13C]H4 1.307e-17 1.309e-17 -16.884 -16.883 0.001 (0) + O2 0.000e+00 0.000e+00 -67.441 -67.440 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) +[13C](-4) 1.418e-18 + [13C]H4 1.418e-18 1.420e-18 -17.848 -17.848 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) @@ -27735,56 +27729,56 @@ O(0) 0.000e+00 CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.579e-31 - [14C]H4 3.579e-31 3.585e-31 -30.446 -30.446 0.001 (0) +[14C](-4) 3.884e-32 + [14C]H4 3.884e-32 3.891e-32 -31.411 -31.410 0.001 (0) [14C](4) 1.799e-18 H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0) - H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) - H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0) [14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0) [14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0) CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) - CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0) - H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) [14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.322 -70.321 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.841 -72.840 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.02 -16.88 -2.86 [13C]H4 + [13C]H4(g) -14.99 -17.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -27.59 -30.45 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -71.03 -73.32 -2.29 [18O]2 + [18O]2(g) -70.55 -72.84 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27798,14 +27792,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.07 -14.93 -2.86 CH4 + CH4(g) -13.03 -15.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.08 -12.23 -3.15 H2 + H2(g) -9.32 -12.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.03 -67.92 -2.89 O2 - O[18O](g) -67.73 -70.62 -2.89 O[18O] + O2(g) -64.55 -67.44 -2.89 O2 + O[18O](g) -67.25 -70.14 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27829,12 +27823,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 106. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27920,14 +27908,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7256e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7341e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27945,16 +27933,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.455 Adjusted to redox equilibrium + pe = -2.337 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.431e-13 + Electrical balance (eq) = 5.891e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 103 (204 overall) + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27966,15 +27954,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.355e-15 - CH4 1.355e-15 1.357e-15 -14.868 -14.867 0.001 (0) +C(-4) 1.521e-16 + CH4 1.521e-16 1.524e-16 -15.818 -15.817 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -27982,9 +27970,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -27992,81 +27980,81 @@ Ca 2.451e-03 CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.218e-12 - H2 6.091e-13 6.101e-13 -12.215 -12.215 0.001 (0) +H(0) 7.052e-13 + H2 3.526e-13 3.532e-13 -12.453 -12.452 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.953 -67.953 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) -[13C](-4) 1.502e-17 - [13C]H4 1.502e-17 1.504e-17 -16.823 -16.823 0.001 (0) + O2 0.000e+00 0.000e+00 -67.478 -67.478 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) +[13C](-4) 1.686e-18 + [13C]H4 1.686e-18 1.689e-18 -17.773 -17.772 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) - H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.790e-31 - [14C]H4 3.790e-31 3.796e-31 -30.421 -30.421 0.001 (0) +[14C](-4) 4.256e-32 + [14C]H4 4.256e-32 4.263e-32 -31.371 -31.370 0.001 (0) [14C](4) 1.657e-18 H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0) - H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) - H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0) [14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0) [14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0) CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) - CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0) + H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) - H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) [14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -70.352 -70.352 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -73.353 -73.353 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.879 -72.878 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -13.96 -16.82 -2.86 [13C]H4 + [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -27.56 -30.42 -2.86 [14C]H4 + [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -71.06 -73.35 -2.29 [18O]2 + [18O]2(g) -70.59 -72.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -28080,14 +28068,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.01 -14.87 -2.86 CH4 + CH4(g) -12.96 -15.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.06 -12.21 -3.15 H2 + H2(g) -9.30 -12.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -65.06 -67.95 -2.89 O2 - O[18O](g) -67.76 -70.65 -2.89 O[18O] + O2(g) -64.59 -67.48 -2.89 O2 + O[18O](g) -67.29 -70.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28353,14 +28341,14 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 3.6713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3067e-10 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 -----------------------------Solution composition------------------------------ @@ -28375,14 +28363,14 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.247 Adjusted to redox equilibrium + pe = 0.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 1.495e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 1.003e-03 Total CO2 (mol/kg) = 3.912e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.367e-14 + Electrical balance (eq) = 3.883e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 18 Total H = 1.110126e+02 @@ -28396,44 +28384,44 @@ Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.506e-28 - CH4 9.506e-28 9.510e-28 -27.022 -27.022 0.000 (0) +C(-4) 1.584e-27 + CH4 1.584e-27 1.584e-27 -26.800 -26.800 0.000 (0) C(4) 3.912e-03 CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) Ca 5.014e-04 Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) -H(0) 8.541e-16 - H2 4.271e-16 4.272e-16 -15.370 -15.369 0.000 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 9.704e-16 + H2 4.852e-16 4.854e-16 -15.314 -15.314 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.643 -61.643 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) -[13C](-4) 1.038e-29 - [13C]H4 1.038e-29 1.038e-29 -28.984 -28.984 0.000 (0) + O2 0.000e+00 0.000e+00 -61.754 -61.754 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) +[13C](-4) 1.729e-29 + [13C]H4 1.729e-29 1.729e-29 -28.762 -28.762 0.000 (0) [13C](4) 4.280e-05 [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) - H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) @@ -28441,52 +28429,52 @@ O(0) 0.000e+00 CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) - H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) -[14C](-4) 9.824e-40 - [14C]H4 9.824e-40 9.828e-40 -39.008 -39.008 0.000 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.637e-39 + [14C]H4 1.637e-39 1.638e-39 -38.786 -38.786 0.000 (0) [14C](4) 4.061e-15 [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) - H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) - HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -64.042 -64.042 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -67.043 -67.043 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -64.153 -64.153 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -67.154 -67.154 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.12 -28.98 -2.86 [13C]H4 + [13C]H4(g) -25.90 -28.76 -2.86 [13C]H4 [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.15 -39.01 -2.86 [14C]H4 + [14C]H4(g) -35.93 -38.79 -2.86 [14C]H4 [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.75 -67.04 -2.29 [18O]2 + [18O]2(g) -64.86 -67.15 -2.29 [18O]2 C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] @@ -28500,14 +28488,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.16 -27.02 -2.86 CH4 + CH4(g) -23.94 -26.80 -2.86 CH4 CO2(g) -1.07 -2.54 -1.47 CO2 CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.22 -15.37 -3.15 H2 + H2(g) -12.16 -15.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.75 -61.64 -2.89 O2 - O[18O](g) -61.45 -64.34 -2.89 O[18O] + O2(g) -58.86 -61.75 -2.89 O2 + O[18O](g) -61.56 -64.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28599,10 +28587,10 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9496e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9261e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 -----------------------------Solution composition------------------------------ @@ -28618,14 +28606,14 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 0.081 Adjusted to redox equilibrium + pe = 0.013 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.970e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 2.006e-03 Total CO2 (mol/kg) = 4.408e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.501e-14 + Electrical balance (eq) = 3.897e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 5 Total H = 1.110126e+02 @@ -28639,101 +28627,101 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.780e-29 - CH4 1.780e-29 1.781e-29 -28.750 -28.749 0.000 (0) +C(-4) 6.181e-29 + CH4 6.181e-29 6.185e-29 -28.209 -28.209 0.000 (0) C(4) 4.408e-03 CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) Ca 1.003e-03 Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) -H(0) 3.309e-16 - H2 1.654e-16 1.656e-16 -15.781 -15.781 0.000 (0) +H(0) 4.517e-16 + H2 2.258e-16 2.260e-16 -15.646 -15.646 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.820 -60.820 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) -[13C](-4) 1.945e-31 - [13C]H4 1.945e-31 1.946e-31 -30.711 -30.711 0.000 (0) + O2 0.000e+00 0.000e+00 -61.090 -61.090 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) +[13C](-4) 6.753e-31 + [13C]H4 6.753e-31 6.758e-31 -30.170 -30.170 0.000 (0) [13C](4) 4.835e-05 [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) - H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.789 -40.788 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -40.248 -40.248 0.000 (0) [14C](4) 4.061e-15 [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) - H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) - CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) - H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -63.219 -63.219 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.220 -66.220 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.489 -63.489 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.490 -66.490 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -27.85 -30.71 -2.86 [13C]H4 + [13C]H4(g) -27.31 -30.17 -2.86 [13C]H4 [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -37.93 -40.79 -2.86 [14C]H4 + [14C]H4(g) -37.39 -40.25 -2.86 [14C]H4 [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -63.93 -66.22 -2.29 [18O]2 + [18O]2(g) -64.20 -66.49 -2.29 [18O]2 C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] @@ -28747,14 +28735,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -25.89 -28.75 -2.86 CH4 + CH4(g) -25.35 -28.21 -2.86 CH4 CO2(g) -1.15 -2.62 -1.47 CO2 CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -12.63 -15.78 -3.15 H2 + H2(g) -12.50 -15.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -57.93 -60.82 -2.89 O2 - O[18O](g) -60.63 -63.52 -2.89 O[18O] + O2(g) -58.20 -61.09 -2.89 O2 + O[18O](g) -60.90 -63.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28841,12 +28829,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9934e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -28863,14 +28851,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.499 Adjusted to redox equilibrium + pe = 11.498 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 4.428e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 3.009e-03 Total CO2 (mol/kg) = 4.904e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.766e-13 + Electrical balance (eq) = 5.037e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 17 Total H = 1.110126e+02 @@ -28885,22 +28873,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.333 -122.333 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) Ca 1.504e-03 @@ -28909,62 +28897,62 @@ Ca 1.504e-03 CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) -H(0) 1.407e-39 - H2 7.037e-40 7.044e-40 -39.153 -39.152 0.000 (0) -O(0) 1.679e-14 - O2 8.360e-15 8.369e-15 -14.078 -14.077 0.000 (0) - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) +H(0) 1.410e-39 + H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) +O(0) 1.673e-14 + O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.294 -124.294 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) - CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.420 -134.419 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) - H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.343e-17 - O[18O] 3.336e-17 3.339e-17 -16.477 -16.476 0.000 (0) - [18O]2 3.328e-20 3.331e-20 -19.478 -19.477 0.000 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 3.332e-17 + O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -28998,7 +28986,7 @@ O(0) 1.679e-14 H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.18 -14.08 -2.89 O2 + O2(g) -11.19 -14.08 -2.89 O2 O[18O](g) -13.89 -16.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -29086,12 +29074,12 @@ Calcite 0.00e+00 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -29108,14 +29096,14 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 5.871e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.012e-03 Total CO2 (mol/kg) = 5.400e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -29130,22 +29118,22 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.370 -122.369 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) @@ -29156,30 +29144,30 @@ Ca 2.006e-03 CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.483e-39 - H2 7.415e-40 7.425e-40 -39.130 -39.129 0.001 (0) -O(0) 1.510e-14 - O2 7.521e-15 7.531e-15 -14.124 -14.123 0.001 (0) - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) +H(0) 1.710e-39 + H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) +O(0) 1.136e-14 + O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) - CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) @@ -29187,52 +29175,52 @@ O(0) 1.510e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.499 -134.499 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) - H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) - H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 3.007e-17 - O[18O] 3.001e-17 3.005e-17 -16.523 -16.522 0.001 (0) - [18O]2 2.994e-20 2.998e-20 -19.524 -19.523 0.001 (0) +[18O](0) 2.262e-17 + O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) + [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.47 -124.33 -2.86 [13C]H4 + [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.64 -134.50 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + [18O]2(g) -17.36 -19.65 -2.29 [18O]2 C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] @@ -29246,14 +29234,14 @@ O(0) 1.510e-14 CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.51 -122.37 -2.86 CH4 + CH4(g) -119.26 -122.12 -2.86 CH4 CO2(g) -1.38 -2.84 -1.47 CO2 CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 + H2(g) -35.92 -39.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] + O2(g) -11.35 -14.25 -2.89 O2 + O[18O](g) -14.05 -16.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29343,12 +29331,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29368,16 +29356,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.983 Adjusted to redox equilibrium + pe = 10.791 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29390,24 +29378,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.379 -122.378 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29415,50 +29403,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.614e-39 - H2 8.071e-40 8.085e-40 -39.093 -39.092 0.001 (0) -O(0) 1.273e-14 - O2 6.342e-15 6.352e-15 -14.198 -14.197 0.001 (0) - O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) +H(0) 3.910e-39 + H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) +O(0) 2.171e-15 + O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.340 -124.339 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.547 -134.547 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) - H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) @@ -29467,29 +29455,29 @@ O(0) 1.273e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.536e-17 - O[18O] 2.531e-17 2.535e-17 -16.597 -16.596 0.001 (0) - [18O]2 2.524e-20 2.529e-20 -19.598 -19.597 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.323e-18 + O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) + [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.48 -124.34 -2.86 [13C]H4 + [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -131.69 -134.55 -2.86 [14C]H4 + [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -17.31 -19.60 -2.29 [18O]2 + [18O]2(g) -18.08 -20.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29503,14 +29491,14 @@ O(0) 1.273e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.52 -122.38 -2.86 CH4 + CH4(g) -117.98 -120.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 + H2(g) -35.56 -38.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.30 -14.20 -2.89 O2 - O[18O](g) -14.00 -16.90 -2.89 O[18O] + O2(g) -12.07 -14.97 -2.89 O2 + O[18O](g) -14.77 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29574,23 +29562,24 @@ Calcite 5.56e-04 R(18O) 1.99518e-03 -4.9954 permil R(13C) 1.10383e-02 -12.693 permil - R(14C) 6.34987e-13 54.001 pmc + R(14C) 6.34990e-13 54.001 pmc R(18O) H2O(l) 1.99518e-03 -4.9969 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil - R(18O) O2(aq) 1.99518e-03 -4.9969 permil R(13C) CO2(aq) 1.09593e-02 -19.759 permil - R(14C) CO2(aq) 6.25925e-13 53.23 pmc + R(14C) CO2(aq) 6.25927e-13 53.23 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9969 permil R(13C) HCO3- 1.10546e-02 -11.231 permil - R(14C) HCO3- 6.36863e-13 54.16 pmc + R(14C) HCO3- 6.36865e-13 54.16 pmc R(18O) CO3-2 1.99518e-03 -4.9969 permil R(13C) CO3-2 1.10388e-02 -12.65 permil - R(14C) CO3-2 6.35036e-13 54.005 pmc + R(14C) CO3-2 6.35038e-13 54.005 pmc + R(13C) CH4(aq) 1.09593e-02 -19.759 permil + R(14C) CH4(aq) 6.25927e-13 53.23 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10765e-02 -9.2726 permil - R(14C) Calcite 6.39388e-13 54.375 pmc + R(14C) Calcite 6.39390e-13 54.375 pmc --------------------------------Isotope Alphas--------------------------------- @@ -29600,14 +29589,15 @@ Calcite 5.56e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5969e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.637e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29625,16 +29615,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.893 Adjusted to redox equilibrium + pe = -1.460 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 4.012e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 5 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29646,14 +29636,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.655 -121.655 0.001 (0) +C(-4) 1.483e-23 + CH4 1.483e-23 1.486e-23 -22.829 -22.828 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -29662,9 +29652,9 @@ C(4) 5.841e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29672,23 +29662,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.449e-39 - H2 1.224e-39 1.226e-39 -38.912 -38.911 0.001 (0) -O(0) 5.535e-15 - O2 2.756e-15 2.761e-15 -14.560 -14.559 0.001 (0) - O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.616 -123.615 0.001 (0) +H(0) 1.246e-14 + H2 6.231e-15 6.241e-15 -14.205 -14.205 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.973 -63.972 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) +[13C](-4) 1.626e-25 + [13C]H4 1.626e-25 1.628e-25 -24.789 -24.788 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) - H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) @@ -29697,56 +29687,56 @@ O(0) 5.535e-15 CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) - H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.859 -133.858 0.001 (0) +[14C](-4) 9.285e-36 + [14C]H4 9.285e-36 9.301e-36 -35.032 -35.031 0.001 (0) [14C](4) 3.709e-15 H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) - H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) - CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) - H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.102e-17 - O[18O] 1.100e-17 1.102e-17 -16.959 -16.958 0.001 (0) - [18O]2 1.097e-20 1.099e-20 -19.960 -19.959 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.75 -123.61 -2.86 [13C]H4 + [13C]H4(g) -21.93 -24.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.00 -133.86 -2.86 [14C]H4 + [14C]H4(g) -32.17 -35.03 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -17.67 -19.96 -2.29 [18O]2 + [18O]2(g) -67.08 -69.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29760,14 +29750,14 @@ O(0) 5.535e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.79 -121.65 -2.86 CH4 + CH4(g) -19.97 -22.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.76 -38.91 -3.15 H2 + H2(g) -11.05 -14.20 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.67 -14.56 -2.89 O2 - O[18O](g) -14.37 -17.26 -2.89 O[18O] + O2(g) -61.08 -63.97 -2.89 O2 + O[18O](g) -63.78 -66.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29831,23 +29821,23 @@ Calcite 1.06e-03 R(18O) 1.99518e-03 -4.9952 permil R(13C) 1.10474e-02 -11.877 permil - R(14C) 5.89002e-13 50.09 pmc + R(14C) 5.89005e-13 50.09 pmc R(18O) H2O(l) 1.99518e-03 -4.9968 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9968 permil R(13C) CO2(aq) 1.09684e-02 -18.949 permil - R(14C) CO2(aq) 5.80595e-13 49.375 pmc + R(14C) CO2(aq) 5.80599e-13 49.375 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9968 permil R(13C) HCO3- 1.10638e-02 -10.413 permil - R(14C) HCO3- 5.90741e-13 50.238 pmc + R(14C) HCO3- 5.90745e-13 50.238 pmc R(18O) CO3-2 1.99518e-03 -4.9968 permil R(13C) CO3-2 1.10479e-02 -11.834 permil - R(14C) CO3-2 5.89047e-13 50.094 pmc + R(14C) CO3-2 5.89051e-13 50.094 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10857e-02 -8.4535 permil - R(14C) Calcite 5.93084e-13 50.437 pmc + R(14C) Calcite 5.93088e-13 50.437 pmc --------------------------------Isotope Alphas--------------------------------- @@ -29857,12 +29847,12 @@ Calcite 1.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2345e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29882,16 +29872,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium + pe = 10.997 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Iterations = 15 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29904,24 +29894,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.198 -124.198 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.489 -122.488 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -29929,81 +29919,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.664e-40 - H2 2.832e-40 2.837e-40 -39.548 -39.547 0.001 (0) -O(0) 1.034e-13 - O2 5.150e-14 5.159e-14 -13.288 -13.287 0.001 (0) - O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) +H(0) 1.515e-39 + H2 7.576e-40 7.588e-40 -39.121 -39.120 0.001 (0) +O(0) 1.445e-14 + O2 7.198e-15 7.210e-15 -14.143 -14.142 0.001 (0) + O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.158 -126.158 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.449 -124.448 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) [13C]O[18O] 4.542e-08 4.550e-08 -7.343 -7.342 0.001 (0) [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001 (0) - H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.725 -134.725 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0) CaH[14C]O3+ 5.868e-17 5.383e-17 -16.232 -16.269 -0.037 (0) - H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) - H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001 (0) [14C]O[18O] 2.404e-18 2.408e-18 -17.619 -17.618 0.001 (0) [14C]O3-2 1.650e-18 1.156e-18 -17.782 -17.937 -0.155 (0) CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) - CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001 (0) + H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) - H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) - [14C]O2[18O]-2 9.877e-21 6.919e-21 -20.005 -20.160 -0.155 (0) + [14C]O2[18O]-2 9.877e-21 6.920e-21 -20.005 -20.160 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.059e-16 - O[18O] 2.055e-16 2.059e-16 -15.687 -15.686 0.001 (0) - [18O]2 2.050e-19 2.054e-19 -18.688 -18.687 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.878e-17 + O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) + [18O]2 2.865e-20 2.870e-20 -19.543 -19.542 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]H4(g) -121.59 -124.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -133.57 -136.43 -2.86 [14C]H4 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -17.25 -19.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30017,14 +30007,14 @@ O(0) 1.034e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 + CH4(g) -119.63 -122.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.40 -13.29 -2.89 O2 - O[18O](g) -13.10 -15.99 -2.89 O[18O] + O2(g) -11.25 -14.14 -2.89 O2 + O[18O](g) -13.95 -16.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30088,23 +30078,23 @@ Calcite 1.56e-03 R(18O) 1.99518e-03 -4.9951 permil R(13C) 1.10553e-02 -11.171 permil - R(14C) 5.49227e-13 46.707 pmc + R(14C) 5.49230e-13 46.708 pmc R(18O) H2O(l) 1.99518e-03 -4.9966 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9966 permil R(13C) CO2(aq) 1.09762e-02 -18.247 permil - R(14C) CO2(aq) 5.41388e-13 46.041 pmc + R(14C) CO2(aq) 5.41392e-13 46.041 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9966 permil R(13C) HCO3- 1.10717e-02 -9.7061 permil - R(14C) HCO3- 5.50849e-13 46.845 pmc + R(14C) HCO3- 5.50853e-13 46.846 pmc R(18O) CO3-2 1.99518e-03 -4.9966 permil R(13C) CO3-2 1.10558e-02 -11.127 permil - R(14C) CO3-2 5.49269e-13 46.711 pmc + R(14C) CO3-2 5.49273e-13 46.711 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.10936e-02 -7.7446 permil - R(14C) Calcite 5.53033e-13 47.031 pmc + R(14C) Calcite 5.53037e-13 47.031 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30114,12 +30104,12 @@ Calcite 1.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2702e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6112e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30139,14 +30129,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.207 Adjusted to redox equilibrium + pe = 11.052 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -30161,14 +30151,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.168 -124.167 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.926 -122.925 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30176,9 +30166,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30186,50 +30176,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.764e-40 - H2 2.882e-40 2.887e-40 -39.540 -39.540 0.001 (0) -O(0) 9.987e-14 - O2 4.974e-14 4.982e-14 -13.303 -13.303 0.001 (0) - O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) +H(0) 1.178e-39 + H2 5.891e-40 5.900e-40 -39.230 -39.229 0.001 (0) +O(0) 2.391e-14 + O2 1.191e-14 1.193e-14 -13.924 -13.924 0.001 (0) + O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.128 -126.127 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.886 -124.885 0.001 (0) [13C](4) 6.457e-05 H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.545e-08 4.553e-08 -7.342 -7.342 0.001 (0) [13C]O3-2 3.097e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O2[18O]+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.435 -136.434 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.193 -135.192 0.001 (0) [14C](4) 3.208e-15 H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) [14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0) CaH[14C]O3+ 5.472e-17 5.019e-17 -16.262 -16.299 -0.037 (0) - H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) - H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001 (0) [14C]O[18O] 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O3-2 1.539e-18 1.078e-18 -17.813 -17.967 -0.155 (0) CaH[14C]O2[18O]+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) - CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001 (0) H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) @@ -30238,29 +30228,29 @@ O(0) 9.987e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.989e-16 - O[18O] 1.985e-16 1.988e-16 -15.702 -15.702 0.001 (0) - [18O]2 1.980e-19 1.983e-19 -18.703 -18.703 0.001 (0) +[18O](0) 4.760e-17 + O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) + [18O]2 4.739e-20 4.747e-20 -19.324 -19.324 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -122.03 -124.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -133.57 -136.43 -2.86 [14C]H4 + [14C]H4(g) -132.33 -135.19 -2.86 [14C]H4 [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -17.03 -19.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30274,14 +30264,14 @@ O(0) 9.987e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 + CH4(g) -120.07 -122.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -36.08 -39.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -11.03 -13.92 -2.89 O2 + O[18O](g) -13.73 -16.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30345,23 +30335,23 @@ Calcite 2.06e-03 R(18O) 1.99518e-03 -4.995 permil R(13C) 1.10622e-02 -10.553 permil - R(14C) 5.14484e-13 43.753 pmc + R(14C) 5.14487e-13 43.753 pmc R(18O) H2O(l) 1.99518e-03 -4.9965 permil R(18O) OH- 1.92121e-03 -41.884 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9965 permil R(13C) CO2(aq) 1.09830e-02 -17.634 permil - R(14C) CO2(aq) 5.07141e-13 43.128 pmc + R(14C) CO2(aq) 5.07144e-13 43.129 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9965 permil R(13C) HCO3- 1.10786e-02 -9.0879 permil - R(14C) HCO3- 5.16004e-13 43.882 pmc + R(14C) HCO3- 5.16007e-13 43.882 pmc R(18O) CO3-2 1.99518e-03 -4.9965 permil R(13C) CO3-2 1.10627e-02 -10.51 permil - R(14C) CO3-2 5.14524e-13 43.756 pmc + R(14C) CO3-2 5.14527e-13 43.756 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11005e-02 -7.1253 permil - R(14C) Calcite 5.18050e-13 44.056 pmc + R(14C) Calcite 5.18053e-13 44.056 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30371,12 +30361,12 @@ Calcite 2.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5002e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30396,14 +30386,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.221 Adjusted to redox equilibrium + pe = 10.996 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30418,24 +30408,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.281 -124.280 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.481 -122.480 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30443,23 +30433,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.403e-40 - H2 2.701e-40 2.706e-40 -39.568 -39.568 0.001 (0) -O(0) 1.137e-13 - O2 5.662e-14 5.671e-14 -13.247 -13.246 0.001 (0) - O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) +H(0) 1.522e-39 + H2 7.612e-40 7.625e-40 -39.118 -39.118 0.001 (0) +O(0) 1.432e-14 + O2 7.129e-15 7.141e-15 -14.147 -14.146 0.001 (0) + O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.240 -126.239 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.440 -124.439 0.001 (0) [13C](4) 6.461e-05 H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.548e-08 4.556e-08 -7.342 -7.341 0.001 (0) @@ -30468,56 +30458,56 @@ O(0) 1.137e-13 CaH[13C]O[18O]O+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.575 -136.575 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.776 -134.775 0.001 (0) [14C](4) 3.005e-15 H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) [14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0) CaH[14C]O3+ 5.126e-17 4.702e-17 -16.290 -16.328 -0.037 (0) - H[14C]O2[18O]- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) - H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) - H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C][18O]O2- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) + H[14C]O[18O]O- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) + H[14C]O2[18O]- 4.843e-18 4.431e-18 -17.315 -17.354 -0.039 (0) Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001 (0) [14C]O[18O] 2.100e-18 2.104e-18 -17.678 -17.677 0.001 (0) [14C]O3-2 1.441e-18 1.010e-18 -17.841 -17.996 -0.155 (0) CaH[14C]O2[18O]+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) - CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001 (0) - H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]2O- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) H[14C][18O]O[18O]- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) + H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) [14C]O2[18O]-2 8.628e-21 6.044e-21 -20.064 -20.219 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.264e-16 - O[18O] 2.259e-16 2.263e-16 -15.646 -15.645 0.001 (0) - [18O]2 2.254e-19 2.257e-19 -18.647 -18.646 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.851e-17 + O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) + [18O]2 2.838e-20 2.843e-20 -19.547 -19.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 + [13C]H4(g) -121.58 -124.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -133.71 -136.57 -2.86 [14C]H4 + [14C]H4(g) -131.91 -134.77 -2.86 [14C]H4 [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -16.36 -18.65 -2.29 [18O]2 + [18O]2(g) -17.26 -19.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30531,14 +30521,14 @@ O(0) 1.137e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.42 -124.28 -2.86 CH4 + CH4(g) -119.62 -122.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.25 -2.89 O2 - O[18O](g) -13.05 -15.95 -2.89 O[18O] + O2(g) -11.25 -14.15 -2.89 O2 + O[18O](g) -13.95 -16.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30602,23 +30592,23 @@ Calcite 2.56e-03 R(18O) 1.99518e-03 -4.9948 permil R(13C) 1.10683e-02 -10.009 permil - R(14C) 4.83875e-13 41.15 pmc + R(14C) 4.83878e-13 41.15 pmc R(18O) H2O(l) 1.99518e-03 -4.9963 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9963 permil R(13C) CO2(aq) 1.09891e-02 -17.094 permil - R(14C) CO2(aq) 4.76969e-13 40.562 pmc + R(14C) CO2(aq) 4.76972e-13 40.563 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil R(13C) HCO3- 1.10847e-02 -8.5432 permil - R(14C) HCO3- 4.85304e-13 41.271 pmc + R(14C) HCO3- 4.85308e-13 41.272 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10688e-02 -9.966 permil - R(14C) CO3-2 4.83913e-13 41.153 pmc + R(14C) CO3-2 4.83916e-13 41.153 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11066e-02 -6.5794 permil - R(14C) Calcite 4.87229e-13 41.435 pmc + R(14C) Calcite 4.87232e-13 41.435 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30628,12 +30618,12 @@ Calcite 2.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5706e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30653,14 +30643,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30675,14 +30665,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.447 -124.446 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.997 -123.996 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) @@ -30690,9 +30680,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30700,81 +30690,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.909e-40 - H2 2.454e-40 2.459e-40 -39.610 -39.609 0.001 (0) -O(0) 1.377e-13 - O2 6.858e-14 6.869e-14 -13.164 -13.163 0.001 (0) - O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) +H(0) 6.360e-40 + H2 3.180e-40 3.185e-40 -39.498 -39.497 0.001 (0) +O(0) 8.203e-14 + O2 4.085e-14 4.092e-14 -13.389 -13.388 0.001 (0) + O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.406 -126.405 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.956 -125.955 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) [13C]O[18O] 4.551e-08 4.558e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.101e-08 2.172e-08 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001 (0) - H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.769 -136.768 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.319 -136.318 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0) CaH[14C]O3+ 4.821e-17 4.422e-17 -16.317 -16.354 -0.037 (0) - H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) - H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001 (0) [14C]O[18O] 1.975e-18 1.978e-18 -17.704 -17.704 0.001 (0) [14C]O3-2 1.356e-18 9.497e-19 -17.868 -18.022 -0.155 (0) CaH[14C]O2[18O]+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) - CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001 (0) + H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C]O[18O]2- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) H[14C][18O]2O- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) - H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) [14C]O2[18O]-2 8.114e-21 5.684e-21 -20.091 -20.245 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.742e-16 - O[18O] 2.736e-16 2.741e-16 -15.563 -15.562 0.001 (0) - [18O]2 2.730e-19 2.734e-19 -18.564 -18.563 0.001 (0) +[18O](0) 1.633e-16 + O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) + [18O]2 1.626e-19 1.629e-19 -18.789 -18.788 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.91 -136.77 -2.86 [14C]H4 + [14C]H4(g) -133.46 -136.32 -2.86 [14C]H4 [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -16.50 -18.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30788,14 +30778,14 @@ O(0) 1.377e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.59 -124.45 -2.86 CH4 + CH4(g) -121.14 -124.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30859,23 +30849,23 @@ Calcite 3.06e-03 R(18O) 1.99518e-03 -4.9947 permil R(13C) 1.10737e-02 -9.5264 permil - R(14C) 4.56704e-13 38.839 pmc + R(14C) 4.56707e-13 38.839 pmc R(18O) H2O(l) 1.99518e-03 -4.9962 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9962 permil R(13C) CO2(aq) 1.09944e-02 -16.615 permil - R(14C) CO2(aq) 4.50186e-13 38.285 pmc + R(14C) CO2(aq) 4.50189e-13 38.285 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9962 permil R(13C) HCO3- 1.10901e-02 -8.0594 permil - R(14C) HCO3- 4.58053e-13 38.954 pmc + R(14C) HCO3- 4.58056e-13 38.954 pmc R(18O) CO3-2 1.99518e-03 -4.9962 permil R(13C) CO3-2 1.10742e-02 -9.4829 permil - R(14C) CO3-2 4.56739e-13 38.842 pmc + R(14C) CO3-2 4.56742e-13 38.842 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11121e-02 -6.0947 permil - R(14C) Calcite 4.59869e-13 39.108 pmc + R(14C) Calcite 4.59872e-13 39.109 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30885,12 +30875,12 @@ Calcite 3.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2932e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6707e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30910,14 +30900,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.233 Adjusted to redox equilibrium + pe = 11.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30932,24 +30922,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.379 -124.378 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.869 -123.868 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -30957,50 +30947,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.105e-40 - H2 2.553e-40 2.557e-40 -39.593 -39.592 0.001 (0) -O(0) 1.273e-13 - O2 6.341e-14 6.351e-14 -13.198 -13.197 0.001 (0) - O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) +H(0) 6.846e-40 + H2 3.423e-40 3.429e-40 -39.466 -39.465 0.001 (0) +O(0) 7.080e-14 + O2 3.526e-14 3.532e-14 -13.453 -13.452 0.001 (0) + O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.338 -126.337 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.828 -125.827 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.726 -136.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.216 -136.215 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0) CaH[14C]O3+ 4.550e-17 4.174e-17 -16.342 -16.379 -0.037 (0) - H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001 (0) [14C]O[18O] 1.864e-18 1.867e-18 -17.729 -17.729 0.001 (0) [14C]O3-2 1.280e-18 8.964e-19 -17.893 -18.048 -0.155 (0) CaH[14C]O2[18O]+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001 (0) H[14C]O[18O]2- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) H[14C][18O]2O- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) @@ -31009,29 +30999,29 @@ O(0) 1.273e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.535e-16 - O[18O] 2.530e-16 2.534e-16 -15.597 -15.596 0.001 (0) - [18O]2 2.524e-19 2.528e-19 -18.598 -18.597 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.410e-16 + O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) + [18O]2 1.404e-19 1.406e-19 -18.853 -18.852 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31045,14 +31035,14 @@ O(0) 1.273e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.52 -124.38 -2.86 CH4 + CH4(g) -121.01 -123.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.30 -13.20 -2.89 O2 - O[18O](g) -13.00 -15.90 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31116,23 +31106,23 @@ Calcite 3.56e-03 R(18O) 1.99518e-03 -4.9946 permil R(13C) 1.10785e-02 -9.0946 permil - R(14C) 4.32422e-13 36.774 pmc + R(14C) 4.32425e-13 36.774 pmc R(18O) H2O(l) 1.99518e-03 -4.9961 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9961 permil R(13C) CO2(aq) 1.09992e-02 -16.186 permil - R(14C) CO2(aq) 4.26250e-13 36.249 pmc + R(14C) CO2(aq) 4.26253e-13 36.249 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9961 permil R(13C) HCO3- 1.10949e-02 -7.627 permil - R(14C) HCO3- 4.33699e-13 36.883 pmc + R(14C) HCO3- 4.33702e-13 36.883 pmc R(18O) CO3-2 1.99518e-03 -4.9961 permil R(13C) CO3-2 1.10790e-02 -9.0512 permil - R(14C) CO3-2 4.32455e-13 36.777 pmc + R(14C) CO3-2 4.32458e-13 36.777 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11169e-02 -5.6615 permil - R(14C) Calcite 4.35419e-13 37.029 pmc + R(14C) Calcite 4.35422e-13 37.029 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31142,12 +31132,12 @@ Calcite 3.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.745e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6209e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31167,14 +31157,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.219 Adjusted to redox equilibrium + pe = 11.187 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31189,13 +31179,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.263 -124.262 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.012 -124.011 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -31204,9 +31194,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31214,23 +31204,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.459e-40 - H2 2.730e-40 2.734e-40 -39.564 -39.563 0.001 (0) -O(0) 1.113e-13 - O2 5.545e-14 5.554e-14 -13.256 -13.255 0.001 (0) - O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) +H(0) 6.308e-40 + H2 3.154e-40 3.159e-40 -39.501 -39.500 0.001 (0) +O(0) 8.341e-14 + O2 4.154e-14 4.161e-14 -13.382 -13.381 0.001 (0) + O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.221 -126.220 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.970 -125.970 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) [13C]O[18O] 4.555e-08 4.562e-08 -7.342 -7.341 0.001 (0) @@ -31239,56 +31229,56 @@ O(0) 1.113e-13 CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.633 -136.632 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.382 -136.381 0.001 (0) [14C](4) 2.525e-15 H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) [14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0) CaH[14C]O3+ 4.308e-17 3.952e-17 -16.366 -16.403 -0.037 (0) - H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) - H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) - Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001 (0) + H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + Ca[14C]O3 2.362e-18 2.366e-18 -17.627 -17.626 0.001 (0) [14C]O[18O] 1.765e-18 1.768e-18 -17.753 -17.753 0.001 (0) [14C]O3-2 1.211e-18 8.487e-19 -17.917 -18.071 -0.155 (0) CaH[14C]O2[18O]+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) - CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001 (0) - H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]2O- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) H[14C][18O]O[18O]- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) + H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) [14C]O2[18O]-2 7.251e-21 5.080e-21 -20.140 -20.294 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.217e-16 - O[18O] 2.213e-16 2.216e-16 -15.655 -15.654 0.001 (0) - [18O]2 2.207e-19 2.211e-19 -18.656 -18.655 0.001 (0) +[18O](0) 1.661e-16 + O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) + [18O]2 1.654e-19 1.656e-19 -18.782 -18.781 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.49 -18.78 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31302,14 +31292,14 @@ O(0) 1.113e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -121.15 -124.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31363,7 +31353,7 @@ Calcite 4.06e-03 Ca[13C]O[18O]2(s) 5.60e-10 6.93e-11 1.38e-07 Ca[13C][18O]3(s) 3.83e-13 4.74e-14 9.45e-11 Ca[14C]O3(s) 1.65e-15 1.26e-16 4.06e-13 - Ca[14C]O2[18O](s) 1.01e-17 7.78e-19 2.50e-15 + Ca[14C]O2[18O](s) 1.02e-17 7.78e-19 2.50e-15 Ca[14C]O[18O]2(s) 2.08e-20 1.60e-21 5.14e-18 Ca[14C][18O]3(s) 1.43e-23 1.09e-24 3.51e-21 @@ -31373,23 +31363,23 @@ Calcite 4.06e-03 R(18O) 1.99519e-03 -4.9944 permil R(13C) 1.10829e-02 -8.7063 permil - R(14C) 4.10592e-13 34.918 pmc + R(14C) 4.10595e-13 34.918 pmc R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9959 permil R(13C) CO2(aq) 1.10035e-02 -15.801 permil - R(14C) CO2(aq) 4.04732e-13 34.419 pmc + R(14C) CO2(aq) 4.04734e-13 34.419 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9959 permil R(13C) HCO3- 1.10993e-02 -7.2382 permil - R(14C) HCO3- 4.11805e-13 35.021 pmc + R(14C) HCO3- 4.11807e-13 35.021 pmc R(18O) CO3-2 1.99518e-03 -4.9959 permil R(13C) CO3-2 1.10833e-02 -8.6629 permil - R(14C) CO3-2 4.10624e-13 34.92 pmc + R(14C) CO3-2 4.10626e-13 34.921 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11213e-02 -5.2719 permil - R(14C) Calcite 4.13438e-13 35.16 pmc + R(14C) Calcite 4.13440e-13 35.16 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31399,12 +31389,12 @@ Calcite 4.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5905e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5379e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31424,14 +31414,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31446,24 +31436,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.361 -124.361 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.262 -124.261 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31471,81 +31461,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.157e-40 - H2 2.579e-40 2.583e-40 -39.589 -39.588 0.001 (0) -O(0) 1.248e-13 - O2 6.213e-14 6.224e-14 -13.207 -13.206 0.001 (0) - O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) +H(0) 5.462e-40 + H2 2.731e-40 2.736e-40 -39.564 -39.563 0.001 (0) +O(0) 1.112e-13 + O2 5.539e-14 5.548e-14 -13.257 -13.256 0.001 (0) + O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.320 -126.319 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.220 -126.219 0.001 (0) [13C](4) 6.473e-05 H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.557e-08 4.564e-08 -7.341 -7.341 0.001 (0) [13C]O3-2 3.105e-08 2.175e-08 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.754 -136.753 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.654 -136.654 0.001 (0) [14C](4) 2.398e-15 - H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) + H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.751 -0.039 (0) [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) CaH[14C]O3+ 4.090e-17 3.752e-17 -16.388 -16.426 -0.037 (0) - H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) - H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) [14C]O[18O] 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) [14C]O3-2 1.150e-18 8.058e-19 -17.939 -18.094 -0.155 (0) CaH[14C]O2[18O]+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) - CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001 (0) - H[14C]O[18O]2- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) - H[14C][18O]2O- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) - H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]O[18O]- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) + H[14C]O[18O]2- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]2O- 7.711e-21 7.055e-21 -20.113 -20.152 -0.039 (0) [14C]O2[18O]-2 6.885e-21 4.823e-21 -20.162 -20.317 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.484e-16 - O[18O] 2.479e-16 2.483e-16 -15.606 -15.605 0.001 (0) - [18O]2 2.473e-19 2.477e-19 -18.607 -18.606 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.215e-16 + O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) + [18O]2 2.205e-19 2.209e-19 -18.657 -18.656 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.89 -136.75 -2.86 [14C]H4 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31559,14 +31549,14 @@ O(0) 1.248e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -121.40 -124.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31630,23 +31620,23 @@ Calcite 4.56e-03 R(18O) 1.99519e-03 -4.9943 permil R(13C) 1.10868e-02 -8.3553 permil - R(14C) 3.90860e-13 33.24 pmc + R(14C) 3.90862e-13 33.24 pmc R(18O) H2O(l) 1.99518e-03 -4.9958 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9958 permil R(13C) CO2(aq) 1.10074e-02 -15.452 permil - R(14C) CO2(aq) 3.85281e-13 32.765 pmc + R(14C) CO2(aq) 3.85284e-13 32.765 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9958 permil R(13C) HCO3- 1.11032e-02 -6.8866 permil - R(14C) HCO3- 3.92014e-13 33.338 pmc + R(14C) HCO3- 3.92017e-13 33.338 pmc R(18O) CO3-2 1.99518e-03 -4.9958 permil R(13C) CO3-2 1.10873e-02 -8.3119 permil - R(14C) CO3-2 3.90890e-13 33.242 pmc + R(14C) CO3-2 3.90893e-13 33.242 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11252e-02 -4.9196 permil - R(14C) Calcite 3.93569e-13 33.47 pmc + R(14C) Calcite 3.93571e-13 33.47 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31656,12 +31646,12 @@ Calcite 4.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6779e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6883e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31681,14 +31671,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium + pe = 11.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31703,14 +31693,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.201 -124.201 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.145 -124.144 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -31718,9 +31708,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31728,50 +31718,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.655e-40 - H2 2.828e-40 2.832e-40 -39.549 -39.548 0.001 (0) -O(0) 1.038e-13 - O2 5.167e-14 5.176e-14 -13.287 -13.286 0.001 (0) - O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) +H(0) 5.841e-40 + H2 2.920e-40 2.925e-40 -39.535 -39.534 0.001 (0) +O(0) 9.726e-14 + O2 4.844e-14 4.852e-14 -13.315 -13.314 0.001 (0) + O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.160 -126.159 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.615 -136.615 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.559 -136.559 0.001 (0) [14C](4) 2.283e-15 H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) [14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0) CaH[14C]O3+ 3.894e-17 3.572e-17 -16.410 -16.447 -0.037 (0) - H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) - H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001 (0) [14C]O[18O] 1.595e-18 1.598e-18 -17.797 -17.796 0.001 (0) [14C]O3-2 1.095e-18 7.671e-19 -17.961 -18.115 -0.155 (0) CaH[14C]O2[18O]+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) - CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001 (0) H[14C]O[18O]2- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) H[14C][18O]2O- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) @@ -31780,29 +31770,29 @@ O(0) 1.038e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.066e-16 - O[18O] 2.062e-16 2.065e-16 -15.686 -15.685 0.001 (0) - [18O]2 2.057e-19 2.060e-19 -18.687 -18.686 0.001 (0) +[18O](0) 1.937e-16 + O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) + [18O]2 1.928e-19 1.931e-19 -18.715 -18.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31816,14 +31806,14 @@ O(0) 1.038e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 + CH4(g) -121.28 -124.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.29 -2.89 O2 - O[18O](g) -13.09 -15.99 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31887,23 +31877,23 @@ Calcite 5.06e-03 R(18O) 1.99519e-03 -4.9941 permil R(13C) 1.10904e-02 -8.0364 permil - R(14C) 3.72937e-13 31.715 pmc + R(14C) 3.72940e-13 31.716 pmc R(18O) H2O(l) 1.99518e-03 -4.9957 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9957 permil R(13C) CO2(aq) 1.10110e-02 -15.135 permil - R(14C) CO2(aq) 3.67615e-13 31.263 pmc + R(14C) CO2(aq) 3.67617e-13 31.263 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9957 permil R(13C) HCO3- 1.11068e-02 -6.5673 permil - R(14C) HCO3- 3.74039e-13 31.809 pmc + R(14C) HCO3- 3.74041e-13 31.809 pmc R(18O) CO3-2 1.99518e-03 -4.9957 permil R(13C) CO3-2 1.10908e-02 -7.993 permil - R(14C) CO3-2 3.72966e-13 31.718 pmc + R(14C) CO3-2 3.72969e-13 31.718 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11288e-02 -4.5996 permil - R(14C) Calcite 3.75522e-13 31.935 pmc + R(14C) Calcite 3.75525e-13 31.935 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31913,12 +31903,12 @@ Calcite 5.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6164e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6979e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31938,14 +31928,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.217 Adjusted to redox equilibrium + pe = 11.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31960,24 +31950,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.249 -124.249 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.915 -123.914 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -31985,23 +31975,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.500e-40 - H2 2.750e-40 2.755e-40 -39.561 -39.560 0.001 (0) -O(0) 1.097e-13 - O2 5.462e-14 5.471e-14 -13.263 -13.262 0.001 (0) - O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) +H(0) 6.668e-40 + H2 3.334e-40 3.339e-40 -39.477 -39.476 0.001 (0) +O(0) 7.464e-14 + O2 3.717e-14 3.723e-14 -13.430 -13.429 0.001 (0) + O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.208 -126.207 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.873 -125.873 0.001 (0) [13C](4) 6.477e-05 H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001 (0) @@ -32010,56 +32000,56 @@ O(0) 1.097e-13 CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.684 -136.683 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.350 -136.349 0.001 (0) [14C](4) 2.178e-15 H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) [14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0) CaH[14C]O3+ 3.715e-17 3.408e-17 -16.430 -16.467 -0.037 (0) - H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) - H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001 (0) [14C]O[18O] 1.522e-18 1.525e-18 -17.817 -17.817 0.001 (0) [14C]O3-2 1.045e-18 7.319e-19 -17.981 -18.136 -0.155 (0) - CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) - CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) - CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) + CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) + CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.167 -0.037 (0) Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001 (0) - H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) - H[14C][18O]2O- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) - H[14C][18O]O[18O]- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) + H[14C][18O]2O- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) + H[14C][18O]O[18O]- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) + H[14C]O[18O]2- 7.004e-21 6.408e-21 -20.155 -20.193 -0.039 (0) [14C]O2[18O]-2 6.254e-21 4.381e-21 -20.204 -20.358 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.184e-16 - O[18O] 2.180e-16 2.183e-16 -15.662 -15.661 0.001 (0) - [18O]2 2.174e-19 2.178e-19 -18.663 -18.662 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.486e-16 + O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) + [18O]2 1.480e-19 1.482e-19 -18.830 -18.829 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32073,14 +32063,14 @@ O(0) 1.097e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.39 -124.25 -2.86 CH4 + CH4(g) -121.05 -123.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32144,23 +32134,23 @@ Calcite 5.56e-03 R(18O) 1.99519e-03 -4.994 permil R(13C) 1.10936e-02 -7.7455 permil - R(14C) 3.56587e-13 30.325 pmc + R(14C) 3.56589e-13 30.325 pmc R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9955 permil R(13C) CO2(aq) 1.10142e-02 -14.847 permil - R(14C) CO2(aq) 3.51497e-13 29.892 pmc + R(14C) CO2(aq) 3.51499e-13 29.892 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9955 permil R(13C) HCO3- 1.11100e-02 -6.2759 permil - R(14C) HCO3- 3.57640e-13 30.414 pmc + R(14C) HCO3- 3.57642e-13 30.415 pmc R(18O) CO3-2 1.99518e-03 -4.9955 permil R(13C) CO3-2 1.10941e-02 -7.702 permil - R(14C) CO3-2 3.56614e-13 30.327 pmc + R(14C) CO3-2 3.56616e-13 30.327 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11320e-02 -4.3077 permil - R(14C) Calcite 3.59058e-13 30.535 pmc + R(14C) Calcite 3.59060e-13 30.535 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32170,12 +32160,12 @@ Calcite 5.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6591e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32195,14 +32185,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium + pe = 11.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32217,14 +32207,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.437 -124.436 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.238 -124.237 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -32232,9 +32222,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32242,81 +32232,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.937e-40 - H2 2.468e-40 2.473e-40 -39.608 -39.607 0.001 (0) -O(0) 1.361e-13 - O2 6.780e-14 6.791e-14 -13.169 -13.168 0.001 (0) - O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) +H(0) 5.538e-40 + H2 2.769e-40 2.774e-40 -39.558 -39.557 0.001 (0) +O(0) 1.082e-13 + O2 5.388e-14 5.397e-14 -13.269 -13.268 0.001 (0) + O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.395 -126.395 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.196 -126.195 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) - H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.891 -136.891 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.692 -136.691 0.001 (0) [14C](4) 2.083e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0) CaH[14C]O3+ 3.552e-17 3.259e-17 -16.449 -16.487 -0.037 (0) - H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) - H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001 (0) [14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001 (0) [14C]O3-2 9.990e-19 6.998e-19 -18.000 -18.155 -0.155 (0) - CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) - CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) - CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) + CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) + CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.149 -19.187 -0.037 (0) Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001 (0) + H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C]O[18O]2- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) H[14C][18O]2O- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) - H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) [14C]O2[18O]-2 5.980e-21 4.189e-21 -20.223 -20.378 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.711e-16 - O[18O] 2.706e-16 2.710e-16 -15.568 -15.567 0.001 (0) - [18O]2 2.699e-19 2.703e-19 -18.569 -18.568 0.001 (0) +[18O](0) 2.154e-16 + O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) + [18O]2 2.145e-19 2.149e-19 -18.669 -18.668 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.53 -126.39 -2.86 [13C]H4 + [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32330,14 +32320,14 @@ O(0) 1.361e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 + CH4(g) -121.38 -124.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32401,23 +32391,23 @@ Calcite 6.06e-03 R(18O) 1.99519e-03 -4.9939 permil R(13C) 1.10966e-02 -7.4789 permil - R(14C) 3.41609e-13 29.051 pmc + R(14C) 3.41611e-13 29.051 pmc R(18O) H2O(l) 1.99518e-03 -4.9954 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9954 permil R(13C) CO2(aq) 1.10172e-02 -14.582 permil - R(14C) CO2(aq) 3.36734e-13 28.637 pmc + R(14C) CO2(aq) 3.36736e-13 28.637 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9954 permil R(13C) HCO3- 1.11130e-02 -6.0089 permil - R(14C) HCO3- 3.42618e-13 29.137 pmc + R(14C) HCO3- 3.42620e-13 29.137 pmc R(18O) CO3-2 1.99518e-03 -4.9954 permil R(13C) CO3-2 1.10971e-02 -7.4354 permil - R(14C) CO3-2 3.41636e-13 29.053 pmc + R(14C) CO3-2 3.41638e-13 29.054 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11350e-02 -4.0402 permil - R(14C) Calcite 3.43977e-13 29.253 pmc + R(14C) Calcite 3.43979e-13 29.253 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32427,12 +32417,12 @@ Calcite 6.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7744e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32452,14 +32442,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.269 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32474,24 +32464,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.661 -124.661 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.156 -124.156 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32499,50 +32489,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.339e-40 - H2 2.170e-40 2.173e-40 -39.664 -39.663 0.001 (0) -O(0) 1.762e-13 - O2 8.777e-14 8.792e-14 -13.057 -13.056 0.001 (0) - O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) +H(0) 5.803e-40 + H2 2.901e-40 2.906e-40 -39.537 -39.537 0.001 (0) +O(0) 9.854e-14 + O2 4.907e-14 4.916e-14 -13.309 -13.308 0.001 (0) + O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.619 -126.619 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.114 -126.114 0.001 (0) [13C](4) 6.481e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) [13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.134 -137.133 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.629 -136.628 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0) CaH[14C]O3+ 3.403e-17 3.122e-17 -16.468 -16.506 -0.037 (0) - H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) - H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) [14C]O[18O] 1.394e-18 1.397e-18 -17.856 -17.855 0.001 (0) [14C]O3-2 9.570e-19 6.704e-19 -18.019 -18.174 -0.155 (0) CaH[14C]O2[18O]+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) - CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001 (0) H[14C]O[18O]2- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) H[14C][18O]2O- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) @@ -32551,29 +32541,29 @@ O(0) 1.762e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.509e-16 - O[18O] 3.502e-16 3.508e-16 -15.456 -15.455 0.001 (0) - [18O]2 3.494e-19 3.500e-19 -18.457 -18.456 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.962e-16 + O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) + [18O]2 1.954e-19 1.957e-19 -18.709 -18.708 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.76 -126.62 -2.86 [13C]H4 + [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 + [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32587,14 +32577,14 @@ O(0) 1.762e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.80 -124.66 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.16 -13.06 -2.89 O2 - O[18O](g) -12.86 -15.76 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32658,23 +32648,23 @@ Calcite 6.56e-03 R(18O) 1.99519e-03 -4.9937 permil R(13C) 1.10993e-02 -7.2338 permil - R(14C) 3.27839e-13 27.88 pmc + R(14C) 3.27841e-13 27.88 pmc R(18O) H2O(l) 1.99518e-03 -4.9952 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9952 permil R(13C) CO2(aq) 1.10199e-02 -14.339 permil - R(14C) CO2(aq) 3.23160e-13 27.482 pmc + R(14C) CO2(aq) 3.23162e-13 27.482 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9952 permil R(13C) HCO3- 1.11158e-02 -5.7634 permil - R(14C) HCO3- 3.28808e-13 27.963 pmc + R(14C) HCO3- 3.28810e-13 27.963 pmc R(18O) CO3-2 1.99518e-03 -4.9952 permil R(13C) CO3-2 1.10998e-02 -7.1903 permil - R(14C) CO3-2 3.27865e-13 27.882 pmc + R(14C) CO3-2 3.27867e-13 27.882 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11378e-02 -3.7942 permil - R(14C) Calcite 3.30111e-13 28.073 pmc + R(14C) Calcite 3.30114e-13 28.074 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32684,12 +32674,12 @@ Calcite 6.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8168e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32709,14 +32699,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.226 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32731,13 +32721,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.621 -124.621 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.321 -124.321 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -32746,9 +32736,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -32756,23 +32746,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.440e-40 - H2 2.220e-40 2.224e-40 -39.654 -39.653 0.001 (0) -O(0) 1.683e-13 - O2 8.381e-14 8.395e-14 -13.077 -13.076 0.001 (0) - O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) +H(0) 5.277e-40 + H2 2.638e-40 2.643e-40 -39.579 -39.578 0.001 (0) +O(0) 1.192e-13 + O2 5.935e-14 5.944e-14 -13.227 -13.226 0.001 (0) + O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.579 -126.578 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.279 -126.279 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) @@ -32781,56 +32771,56 @@ O(0) 1.683e-13 CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.112 -137.111 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.812 -136.811 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0) - [14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0) + [14C]O2 3.218e-16 3.224e-16 -15.492 -15.492 0.001 (0) CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0) - H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) - H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001 (0) [14C]O[18O] 1.338e-18 1.340e-18 -17.873 -17.873 0.001 (0) [14C]O3-2 9.185e-19 6.434e-19 -18.037 -18.192 -0.155 (0) - CaH[14C]O2[18O]+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) - CaH[14C]O[18O]O+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) - CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + CaH[14C]O2[18O]+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) + CaH[14C][18O]O2+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) + CaH[14C]O[18O]O+ 6.516e-20 5.978e-20 -19.186 -19.223 -0.037 (0) Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001 (0) - H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]2O- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) H[14C][18O]O[18O]- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) + H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) [14C]O2[18O]-2 5.497e-21 3.851e-21 -20.260 -20.414 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.351e-16 - O[18O] 3.344e-16 3.350e-16 -15.476 -15.475 0.001 (0) - [18O]2 3.336e-19 3.342e-19 -18.477 -18.476 0.001 (0) +[18O](0) 2.373e-16 + O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) + [18O]2 2.362e-19 2.366e-19 -18.627 -18.626 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32844,14 +32834,14 @@ O(0) 1.683e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -121.46 -124.32 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] + O2(g) -10.33 -13.23 -2.89 O2 + O[18O](g) -13.03 -15.93 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32915,23 +32905,23 @@ Calcite 7.06e-03 R(18O) 1.99519e-03 -4.9936 permil R(13C) 1.11019e-02 -7.0076 permil - R(14C) 3.15136e-13 26.8 pmc + R(14C) 3.15138e-13 26.8 pmc R(18O) H2O(l) 1.99518e-03 -4.9951 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9951 permil R(13C) CO2(aq) 1.10224e-02 -14.114 permil - R(14C) CO2(aq) 3.10639e-13 26.417 pmc + R(14C) CO2(aq) 3.10641e-13 26.418 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9951 permil R(13C) HCO3- 1.11183e-02 -5.537 permil - R(14C) HCO3- 3.16067e-13 26.879 pmc + R(14C) HCO3- 3.16069e-13 26.879 pmc R(18O) CO3-2 1.99518e-03 -4.9951 permil R(13C) CO3-2 1.11023e-02 -6.9641 permil - R(14C) CO3-2 3.15161e-13 26.802 pmc + R(14C) CO3-2 3.15163e-13 26.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11403e-02 -3.5673 permil - R(14C) Calcite 3.17321e-13 26.986 pmc + R(14C) Calcite 3.17323e-13 26.986 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32941,12 +32931,12 @@ Calcite 7.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7503e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32966,14 +32956,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium + pe = 11.242 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32988,24 +32978,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.863 -124.862 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.445 -124.445 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33013,81 +33003,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.864e-40 - H2 1.932e-40 1.935e-40 -39.714 -39.713 0.001 (0) -O(0) 2.223e-13 - O2 1.107e-13 1.109e-13 -12.956 -12.955 0.001 (0) - O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) +H(0) 4.914e-40 + H2 2.457e-40 2.461e-40 -39.610 -39.609 0.001 (0) +O(0) 1.374e-13 + O2 6.844e-14 6.856e-14 -13.165 -13.164 0.001 (0) + O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.821 -126.820 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.403 -126.402 0.001 (0) [13C](4) 6.484e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.564e-08 4.572e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.110e-08 2.179e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.371 -137.370 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.953 -136.952 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0) - [14C]O2 3.093e-16 3.099e-16 -15.510 -15.509 0.001 (0) + [14C]O2 3.094e-16 3.099e-16 -15.510 -15.509 0.001 (0) CaH[14C]O3+ 3.139e-17 2.880e-17 -16.503 -16.541 -0.037 (0) - H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) - H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001 (0) [14C]O[18O] 1.286e-18 1.288e-18 -17.891 -17.890 0.001 (0) [14C]O3-2 8.829e-19 6.185e-19 -18.054 -18.209 -0.155 (0) CaH[14C]O2[18O]+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) - CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001 (0) + H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C]O[18O]2- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) H[14C][18O]2O- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) - H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) [14C]O2[18O]-2 5.284e-21 3.702e-21 -20.277 -20.432 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.426e-16 - O[18O] 4.417e-16 4.424e-16 -15.355 -15.354 0.001 (0) - [18O]2 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.737e-16 + O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) + [18O]2 2.725e-19 2.729e-19 -18.565 -18.564 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 + [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.36 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33101,14 +33091,14 @@ O(0) 2.223e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 + CH4(g) -121.58 -124.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33172,23 +33162,23 @@ Calcite 7.56e-03 R(18O) 1.99519e-03 -4.9934 permil R(13C) 1.11042e-02 -6.7983 permil - R(14C) 3.03381e-13 25.8 pmc + R(14C) 3.03383e-13 25.8 pmc R(18O) H2O(l) 1.99518e-03 -4.995 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.995 permil R(13C) CO2(aq) 1.10247e-02 -13.906 permil - R(14C) CO2(aq) 2.99051e-13 25.432 pmc + R(14C) CO2(aq) 2.99053e-13 25.432 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.995 permil R(13C) HCO3- 1.11206e-02 -5.3273 permil - R(14C) HCO3- 3.04277e-13 25.876 pmc + R(14C) HCO3- 3.04279e-13 25.877 pmc R(18O) CO3-2 1.99518e-03 -4.995 permil R(13C) CO3-2 1.11047e-02 -6.7548 permil - R(14C) CO3-2 3.03405e-13 25.802 pmc + R(14C) CO3-2 3.03407e-13 25.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11427e-02 -3.3572 permil - R(14C) Calcite 3.05484e-13 25.979 pmc + R(14C) Calcite 3.05486e-13 25.979 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33198,12 +33188,12 @@ Calcite 7.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7398e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33223,14 +33213,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.302 Adjusted to redox equilibrium + pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33245,14 +33235,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.924 -124.924 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.620 -124.619 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33260,9 +33250,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33270,50 +33260,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.730e-40 - H2 1.865e-40 1.868e-40 -39.729 -39.729 0.001 (0) -O(0) 2.386e-13 - O2 1.188e-13 1.190e-13 -12.925 -12.924 0.001 (0) - O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) +H(0) 4.445e-40 + H2 2.222e-40 2.226e-40 -39.653 -39.652 0.001 (0) +O(0) 1.679e-13 + O2 8.364e-14 8.378e-14 -13.078 -13.077 0.001 (0) + O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.882 -126.881 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) [13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.449 -137.448 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.144 -137.143 0.001 (0) [14C](4) 1.772e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) [14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0) CaH[14C]O3+ 3.022e-17 2.772e-17 -16.520 -16.557 -0.037 (0) - H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0) [14C]O3-2 8.499e-19 5.954e-19 -18.071 -18.225 -0.155 (0) CaH[14C]O2[18O]+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001 (0) H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) @@ -33322,29 +33312,29 @@ O(0) 2.386e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.750e-16 - O[18O] 4.741e-16 4.749e-16 -15.324 -15.323 0.001 (0) - [18O]2 4.729e-19 4.737e-19 -18.325 -18.324 0.001 (0) +[18O](0) 3.344e-16 + O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) + [18O]2 3.330e-19 3.335e-19 -18.478 -18.477 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33358,14 +33348,14 @@ O(0) 2.386e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 + CH4(g) -121.76 -124.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.92 -2.89 O2 - O[18O](g) -12.73 -15.62 -2.89 O[18O] + O2(g) -10.18 -13.08 -2.89 O2 + O[18O](g) -12.88 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33429,23 +33419,23 @@ Calcite 8.06e-03 R(18O) 1.99519e-03 -4.9933 permil R(13C) 1.11064e-02 -6.604 permil - R(14C) 2.92472e-13 24.872 pmc + R(14C) 2.92474e-13 24.873 pmc R(18O) H2O(l) 1.99518e-03 -4.9948 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9948 permil R(13C) CO2(aq) 1.10269e-02 -13.713 permil - R(14C) CO2(aq) 2.88297e-13 24.517 pmc + R(14C) CO2(aq) 2.88299e-13 24.518 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9948 permil R(13C) HCO3- 1.11228e-02 -5.1328 permil - R(14C) HCO3- 2.93335e-13 24.946 pmc + R(14C) HCO3- 2.93337e-13 24.946 pmc R(18O) CO3-2 1.99518e-03 -4.9948 permil R(13C) CO3-2 1.11069e-02 -6.5605 permil - R(14C) CO3-2 2.92494e-13 24.874 pmc + R(14C) CO3-2 2.92496e-13 24.874 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11448e-02 -3.1623 permil - R(14C) Calcite 2.94499e-13 25.045 pmc + R(14C) Calcite 2.94501e-13 25.045 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33455,12 +33445,12 @@ Calcite 8.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6124e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6931e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33480,14 +33470,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.296 Adjusted to redox equilibrium + pe = 11.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33502,24 +33492,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.882 -124.881 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.476 -124.476 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33527,23 +33517,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.822e-40 - H2 1.911e-40 1.914e-40 -39.719 -39.718 0.001 (0) -O(0) 2.271e-13 - O2 1.131e-13 1.133e-13 -12.946 -12.946 0.001 (0) - O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) +H(0) 4.827e-40 + H2 2.414e-40 2.418e-40 -39.617 -39.617 0.001 (0) +O(0) 1.424e-13 + O2 7.092e-14 7.104e-14 -13.149 -13.148 0.001 (0) + O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.839 -126.839 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.434 -126.433 0.001 (0) [13C](4) 6.486e-05 H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.566e-08 4.574e-08 -7.340 -7.340 0.001 (0) @@ -33552,56 +33542,56 @@ O(0) 2.271e-13 CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.422 -137.421 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.016 -137.016 0.001 (0) [14C](4) 1.708e-15 H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) [14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0) CaH[14C]O3+ 2.914e-17 2.673e-17 -16.536 -16.573 -0.037 (0) - H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) - H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001 (0) [14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) [14C]O3-2 8.194e-19 5.740e-19 -18.087 -18.241 -0.155 (0) CaH[14C]O2[18O]+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) - CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001 (0) - H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) - H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) - H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C][18O]2O- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C][18O]O[18O]- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C]O[18O]2- 5.493e-21 5.025e-21 -20.260 -20.299 -0.039 (0) [14C]O2[18O]-2 4.904e-21 3.436e-21 -20.309 -20.464 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.523e-16 - O[18O] 4.514e-16 4.521e-16 -15.345 -15.345 0.001 (0) - [18O]2 4.503e-19 4.510e-19 -18.346 -18.346 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.836e-16 + O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) + [18O]2 2.823e-19 2.828e-19 -18.549 -18.549 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -134.56 -137.42 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + [18O]2(g) -16.26 -18.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33615,14 +33605,14 @@ O(0) 2.271e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.02 -124.88 -2.86 CH4 + CH4(g) -121.62 -124.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.95 -2.89 O2 - O[18O](g) -12.75 -15.65 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33686,23 +33676,23 @@ Calcite 8.56e-03 R(18O) 1.99519e-03 -4.9932 permil R(13C) 1.11084e-02 -6.4232 permil - R(14C) 2.82319e-13 24.009 pmc + R(14C) 2.82321e-13 24.009 pmc R(18O) H2O(l) 1.99518e-03 -4.9947 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9947 permil R(13C) CO2(aq) 1.10289e-02 -13.534 permil - R(14C) CO2(aq) 2.78290e-13 23.666 pmc + R(14C) CO2(aq) 2.78292e-13 23.667 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9947 permil R(13C) HCO3- 1.11248e-02 -4.9517 permil - R(14C) HCO3- 2.83153e-13 24.08 pmc + R(14C) HCO3- 2.83155e-13 24.08 pmc R(18O) CO3-2 1.99518e-03 -4.9947 permil R(13C) CO3-2 1.11089e-02 -6.3797 permil - R(14C) CO3-2 2.82341e-13 24.011 pmc + R(14C) CO3-2 2.82343e-13 24.011 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11469e-02 -2.9809 permil - R(14C) Calcite 2.84276e-13 24.175 pmc + R(14C) Calcite 2.84278e-13 24.176 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33712,12 +33702,12 @@ Calcite 8.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2502e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5609e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6435e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33737,14 +33727,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.304 Adjusted to redox equilibrium + pe = 11.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33759,14 +33749,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.943 -124.942 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.609 -124.609 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -33774,9 +33764,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -33784,81 +33774,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.690e-40 - H2 1.845e-40 1.848e-40 -39.734 -39.733 0.001 (0) -O(0) 2.438e-13 - O2 1.214e-13 1.216e-13 -12.916 -12.915 0.001 (0) - O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) +H(0) 4.471e-40 + H2 2.236e-40 2.239e-40 -39.651 -39.650 0.001 (0) +O(0) 1.660e-13 + O2 8.267e-14 8.280e-14 -13.083 -13.082 0.001 (0) + O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.901 -126.900 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.567 -126.566 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.499 -137.498 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.165 -137.164 0.001 (0) [14C](4) 1.649e-15 H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) [14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0) CaH[14C]O3+ 2.812e-17 2.580e-17 -16.551 -16.588 -0.037 (0) - H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001 (0) [14C]O[18O] 1.152e-18 1.154e-18 -17.938 -17.938 0.001 (0) [14C]O3-2 7.909e-19 5.541e-19 -18.102 -18.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + CaH[14C]O2[18O]+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-20 5.148e-20 -19.251 -19.288 -0.037 (0) Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001 (0) - H[14C]O[18O]2- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) - H[14C][18O]2O- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) - H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]O[18O]- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) + H[14C]O[18O]2- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]2O- 5.302e-21 4.851e-21 -20.276 -20.314 -0.039 (0) [14C]O2[18O]-2 4.734e-21 3.316e-21 -20.325 -20.479 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.854e-16 - O[18O] 4.844e-16 4.852e-16 -15.315 -15.314 0.001 (0) - [18O]2 4.832e-19 4.840e-19 -18.316 -18.315 0.001 (0) +[18O](0) 3.305e-16 + O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) + [18O]2 3.291e-19 3.296e-19 -18.483 -18.482 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.04 -126.90 -2.86 [13C]H4 + [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 + [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.02 -18.32 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33872,14 +33862,14 @@ O(0) 2.438e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.08 -124.94 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.02 -12.92 -2.89 O2 - O[18O](g) -12.72 -15.62 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33943,23 +33933,23 @@ Calcite 9.06e-03 R(18O) 1.99519e-03 -4.993 permil R(13C) 1.11103e-02 -6.2545 permil - R(14C) 2.72848e-13 23.204 pmc + R(14C) 2.72850e-13 23.204 pmc R(18O) H2O(l) 1.99518e-03 -4.9945 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9945 permil R(13C) CO2(aq) 1.10308e-02 -13.366 permil - R(14C) CO2(aq) 2.68954e-13 22.872 pmc + R(14C) CO2(aq) 2.68956e-13 22.873 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9945 permil R(13C) HCO3- 1.11267e-02 -4.7828 permil - R(14C) HCO3- 2.73654e-13 23.272 pmc + R(14C) HCO3- 2.73656e-13 23.272 pmc R(18O) CO3-2 1.99518e-03 -4.9945 permil R(13C) CO3-2 1.11108e-02 -6.211 permil - R(14C) CO3-2 2.72869e-13 23.205 pmc + R(14C) CO3-2 2.72871e-13 23.206 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11488e-02 -2.8116 permil - R(14C) Calcite 2.74739e-13 23.364 pmc + R(14C) Calcite 2.74741e-13 23.365 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33969,12 +33959,12 @@ Calcite 9.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2348e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2847e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7715e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33994,14 +33984,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.315 Adjusted to redox equilibrium + pe = 11.270 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34016,24 +34006,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.032 -125.031 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.669 -124.669 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34041,50 +34031,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.506e-40 - H2 1.753e-40 1.756e-40 -39.756 -39.755 0.001 (0) -O(0) 2.699e-13 - O2 1.344e-13 1.346e-13 -12.872 -12.871 0.001 (0) - O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) +H(0) 4.320e-40 + H2 2.160e-40 2.163e-40 -39.666 -39.665 0.001 (0) +O(0) 1.778e-13 + O2 8.857e-14 8.871e-14 -13.053 -13.052 0.001 (0) + O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.989 -126.988 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.627 -126.626 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001 (0) [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.602 -137.601 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.240 -137.239 0.001 (0) [14C](4) 1.593e-15 H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) [14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0) CaH[14C]O3+ 2.718e-17 2.493e-17 -16.566 -16.603 -0.037 (0) - H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) - H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001 (0) [14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.953 0.001 (0) [14C]O3-2 7.644e-19 5.355e-19 -18.117 -18.271 -0.155 (0) CaH[14C]O2[18O]+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) - CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001 (0) H[14C]O[18O]2- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) H[14C][18O]2O- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) @@ -34093,29 +34083,29 @@ O(0) 2.699e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.374e-16 - O[18O] 5.363e-16 5.372e-16 -15.271 -15.270 0.001 (0) - [18O]2 5.350e-19 5.359e-19 -18.272 -18.271 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.541e-16 + O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) + [18O]2 3.526e-19 3.532e-19 -18.453 -18.452 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.13 -126.99 -2.86 [13C]H4 + [13C]H4(g) -123.77 -126.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -15.98 -18.27 -2.29 [18O]2 + [18O]2(g) -16.16 -18.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34129,14 +34119,14 @@ O(0) 2.699e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.17 -125.03 -2.86 CH4 + CH4(g) -121.81 -124.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.98 -12.87 -2.89 O2 - O[18O](g) -12.68 -15.57 -2.89 O[18O] + O2(g) -10.16 -13.05 -2.89 O2 + O[18O](g) -12.86 -15.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34200,23 +34190,23 @@ Calcite 9.56e-03 R(18O) 1.99519e-03 -4.9929 permil R(13C) 1.11120e-02 -6.0968 permil - R(14C) 2.63992e-13 22.45 pmc + R(14C) 2.63994e-13 22.451 pmc R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99519e-03 -4.9944 permil R(13C) CO2(aq) 1.10325e-02 -13.21 permil - R(14C) CO2(aq) 2.60224e-13 22.13 pmc + R(14C) CO2(aq) 2.60226e-13 22.13 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99519e-03 -4.9944 permil R(13C) HCO3- 1.11285e-02 -4.6248 permil - R(14C) HCO3- 2.64772e-13 22.517 pmc + R(14C) HCO3- 2.64773e-13 22.517 pmc R(18O) CO3-2 1.99519e-03 -4.9944 permil R(13C) CO3-2 1.11125e-02 -6.0532 permil - R(14C) CO3-2 2.64012e-13 22.452 pmc + R(14C) CO3-2 2.64014e-13 22.452 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11505e-02 -2.6533 permil - R(14C) Calcite 2.65822e-13 22.606 pmc + R(14C) Calcite 2.65823e-13 22.606 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34226,12 +34216,12 @@ Calcite 9.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5683e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7181e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34251,14 +34241,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.316 Adjusted to redox equilibrium + pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34273,13 +34263,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.042 -125.041 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.614 -124.613 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -34288,9 +34278,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34298,23 +34288,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.486e-40 - H2 1.743e-40 1.746e-40 -39.759 -39.758 0.001 (0) -O(0) 2.731e-13 - O2 1.360e-13 1.362e-13 -12.867 -12.866 0.001 (0) - O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) +H(0) 4.459e-40 + H2 2.229e-40 2.233e-40 -39.652 -39.651 0.001 (0) +O(0) 1.669e-13 + O2 8.312e-14 8.326e-14 -13.080 -13.080 0.001 (0) + O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.999 -126.998 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.571 -126.571 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001 (0) @@ -34323,56 +34313,56 @@ O(0) 2.731e-13 CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.626 -137.626 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.199 -137.198 0.001 (0) [14C](4) 1.542e-15 H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) [14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0) CaH[14C]O3+ 2.630e-17 2.412e-17 -16.580 -16.618 -0.037 (0) - H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) - H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001 (0) [14C]O[18O] 1.078e-18 1.079e-18 -17.968 -17.967 0.001 (0) [14C]O3-2 7.396e-19 5.181e-19 -18.131 -18.286 -0.155 (0) CaH[14C]O2[18O]+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) - CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001 (0) - H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]2O- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) H[14C][18O]O[18O]- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) + H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) [14C]O2[18O]-2 4.427e-21 3.101e-21 -20.354 -20.508 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.437e-16 - O[18O] 5.426e-16 5.435e-16 -15.265 -15.265 0.001 (0) - [18O]2 5.413e-19 5.422e-19 -18.267 -18.266 0.001 (0) +[18O](0) 3.323e-16 + O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) + [18O]2 3.309e-19 3.314e-19 -18.480 -18.480 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.14 -127.00 -2.86 [13C]H4 + [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.77 -137.63 -2.86 [14C]H4 + [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -15.98 -18.27 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34386,14 +34376,14 @@ O(0) 2.731e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.18 -125.04 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.87 -2.89 O2 - O[18O](g) -12.67 -15.57 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34457,23 +34447,23 @@ Calcite 1.01e-02 R(18O) 1.99519e-03 -4.9927 permil R(13C) 1.11137e-02 -5.9489 permil - R(14C) 2.55692e-13 21.745 pmc + R(14C) 2.55694e-13 21.745 pmc R(18O) H2O(l) 1.99519e-03 -4.9943 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9943 permil R(13C) CO2(aq) 1.10342e-02 -13.063 permil - R(14C) CO2(aq) 2.52043e-13 21.434 pmc + R(14C) CO2(aq) 2.52045e-13 21.434 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9943 permil R(13C) HCO3- 1.11301e-02 -4.4767 permil - R(14C) HCO3- 2.56448e-13 21.809 pmc + R(14C) HCO3- 2.56449e-13 21.809 pmc R(18O) CO3-2 1.99519e-03 -4.9943 permil R(13C) CO3-2 1.11142e-02 -5.9054 permil - R(14C) CO3-2 2.55712e-13 21.746 pmc + R(14C) CO3-2 2.55714e-13 21.746 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11522e-02 -2.5049 permil - R(14C) Calcite 2.57465e-13 21.895 pmc + R(14C) Calcite 2.57466e-13 21.895 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34483,12 +34473,12 @@ Calcite 1.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6993e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34508,14 +34498,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.281 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34530,24 +34520,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.070 -125.069 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.759 -124.758 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34555,81 +34545,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.430e-40 - H2 1.715e-40 1.718e-40 -39.766 -39.765 0.001 (0) -O(0) 2.821e-13 - O2 1.405e-13 1.407e-13 -12.852 -12.852 0.001 (0) - O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) +H(0) 4.103e-40 + H2 2.052e-40 2.055e-40 -39.688 -39.687 0.001 (0) +O(0) 1.971e-13 + O2 9.816e-14 9.832e-14 -13.008 -13.007 0.001 (0) + O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.027 -127.026 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.716 -126.715 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.668 -137.668 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.357 -137.356 0.001 (0) [14C](4) 1.493e-15 H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) [14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) CaH[14C]O3+ 2.547e-17 2.337e-17 -16.594 -16.631 -0.037 (0) - H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) - H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001 (0) [14C]O[18O] 1.044e-18 1.045e-18 -17.981 -17.981 0.001 (0) [14C]O3-2 7.163e-19 5.018e-19 -18.145 -18.299 -0.155 (0) CaH[14C]O2[18O]+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) - CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001 (0) + H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C]O[18O]2- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) H[14C][18O]2O- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) - H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) [14C]O2[18O]-2 4.288e-21 3.004e-21 -20.368 -20.522 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.616e-16 - O[18O] 5.605e-16 5.614e-16 -15.251 -15.251 0.001 (0) - [18O]2 5.592e-19 5.601e-19 -18.252 -18.252 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.925e-16 + O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) + [18O]2 3.908e-19 3.914e-19 -18.408 -18.407 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34643,14 +34633,14 @@ O(0) 2.821e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.90 -124.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.11 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34714,23 +34704,23 @@ Calcite 1.06e-02 R(18O) 1.99519e-03 -4.9926 permil R(13C) 1.11152e-02 -5.8101 permil - R(14C) 2.47899e-13 21.082 pmc + R(14C) 2.47901e-13 21.082 pmc R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9941 permil R(13C) CO2(aq) 1.10357e-02 -12.925 permil - R(14C) CO2(aq) 2.44361e-13 20.781 pmc + R(14C) CO2(aq) 2.44362e-13 20.781 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9941 permil R(13C) HCO3- 1.11317e-02 -4.3377 permil - R(14C) HCO3- 2.48631e-13 21.144 pmc + R(14C) HCO3- 2.48633e-13 21.144 pmc R(18O) CO3-2 1.99519e-03 -4.9941 permil R(13C) CO3-2 1.11157e-02 -5.7665 permil - R(14C) CO3-2 2.47918e-13 21.083 pmc + R(14C) CO3-2 2.47920e-13 21.084 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11538e-02 -2.3656 permil - R(14C) Calcite 2.49617e-13 21.228 pmc + R(14C) Calcite 2.49619e-13 21.228 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34740,12 +34730,12 @@ Calcite 1.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2756e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7283e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6046e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34765,14 +34755,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.317 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34787,14 +34777,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.051 -125.051 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.699 -124.698 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -34802,9 +34792,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -34812,50 +34802,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.467e-40 - H2 1.733e-40 1.736e-40 -39.761 -39.760 0.001 (0) -O(0) 2.761e-13 - O2 1.375e-13 1.377e-13 -12.862 -12.861 0.001 (0) - O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) +H(0) 4.246e-40 + H2 2.123e-40 2.126e-40 -39.673 -39.672 0.001 (0) +O(0) 1.841e-13 + O2 9.167e-14 9.182e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.009 -127.008 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.656 -126.656 0.001 (0) [13C](4) 6.491e-05 H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.577e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.114e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.663 -137.663 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.311 -137.310 0.001 (0) [14C](4) 1.448e-15 H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) [14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) CaH[14C]O3+ 2.470e-17 2.265e-17 -16.607 -16.645 -0.037 (0) - H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) - H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001 (0) [14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) [14C]O3-2 6.945e-19 4.865e-19 -18.158 -18.313 -0.155 (0) CaH[14C]O2[18O]+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) - CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001 (0) H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) @@ -34864,29 +34854,29 @@ O(0) 2.761e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.498e-16 - O[18O] 5.487e-16 5.496e-16 -15.261 -15.260 0.001 (0) - [18O]2 5.473e-19 5.482e-19 -18.262 -18.261 0.001 (0) +[18O](0) 3.665e-16 + O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) + [18O]2 3.649e-19 3.655e-19 -18.438 -18.437 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.80 -137.66 -2.86 [14C]H4 + [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34900,14 +34890,14 @@ O(0) 2.761e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34971,23 +34961,23 @@ Calcite 1.11e-02 R(18O) 1.99519e-03 -4.9925 permil R(13C) 1.11167e-02 -5.6794 permil - R(14C) 2.40566e-13 20.458 pmc + R(14C) 2.40568e-13 20.458 pmc R(18O) H2O(l) 1.99519e-03 -4.994 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.994 permil R(13C) CO2(aq) 1.10371e-02 -12.795 permil - R(14C) CO2(aq) 2.37133e-13 20.166 pmc + R(14C) CO2(aq) 2.37135e-13 20.166 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.994 permil R(13C) HCO3- 1.11332e-02 -4.2068 permil - R(14C) HCO3- 2.41277e-13 20.519 pmc + R(14C) HCO3- 2.41279e-13 20.519 pmc R(18O) CO3-2 1.99519e-03 -4.994 permil R(13C) CO3-2 1.11172e-02 -5.6359 permil - R(14C) CO3-2 2.40585e-13 20.46 pmc + R(14C) CO3-2 2.40587e-13 20.46 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11552e-02 -2.2345 permil - R(14C) Calcite 2.42234e-13 20.6 pmc + R(14C) Calcite 2.42235e-13 20.6 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34997,12 +34987,12 @@ Calcite 1.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2758e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6491e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35022,14 +35012,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35044,24 +35034,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.074 -125.073 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.700 -124.699 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35069,23 +35059,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.422e-40 - H2 1.711e-40 1.714e-40 -39.767 -39.766 0.001 (0) -O(0) 2.834e-13 - O2 1.411e-13 1.414e-13 -12.850 -12.850 0.001 (0) - O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) +H(0) 4.245e-40 + H2 2.122e-40 2.126e-40 -39.673 -39.672 0.001 (0) +O(0) 1.842e-13 + O2 9.173e-14 9.188e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.657 -126.656 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001 (0) @@ -35094,56 +35084,56 @@ O(0) 2.834e-13 CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.699 -137.698 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.325 -137.324 0.001 (0) [14C](4) 1.405e-15 H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) [14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0) - CaH[14C]O3+ 2.396e-17 2.198e-17 -16.620 -16.658 -0.037 (0) - H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) - H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + CaH[14C]O3+ 2.397e-17 2.198e-17 -16.620 -16.658 -0.037 (0) H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) [14C]O[18O] 9.820e-19 9.836e-19 -18.008 -18.007 0.001 (0) [14C]O3-2 6.739e-19 4.721e-19 -18.171 -18.326 -0.155 (0) CaH[14C]O2[18O]+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) - CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001 (0) - H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]2O- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) H[14C][18O]O[18O]- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) + H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) [14C]O2[18O]-2 4.034e-21 2.826e-21 -20.394 -20.549 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.643e-16 - O[18O] 5.631e-16 5.641e-16 -15.249 -15.249 0.001 (0) - [18O]2 5.618e-19 5.627e-19 -18.250 -18.250 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.667e-16 + O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) + [18O]2 3.651e-19 3.657e-19 -18.438 -18.437 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.84 -137.70 -2.86 [14C]H4 + [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35157,14 +35147,14 @@ O(0) 2.834e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.84 -124.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35228,23 +35218,23 @@ Calcite 1.16e-02 R(18O) 1.99519e-03 -4.9923 permil R(13C) 1.11181e-02 -5.5563 permil - R(14C) 2.33655e-13 19.871 pmc + R(14C) 2.33657e-13 19.871 pmc R(18O) H2O(l) 1.99519e-03 -4.9939 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9939 permil R(13C) CO2(aq) 1.10385e-02 -12.673 permil - R(14C) CO2(aq) 2.30320e-13 19.587 pmc + R(14C) CO2(aq) 2.30322e-13 19.587 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9939 permil R(13C) HCO3- 1.11345e-02 -4.0835 permil - R(14C) HCO3- 2.34345e-13 19.929 pmc + R(14C) HCO3- 2.34347e-13 19.929 pmc R(18O) CO3-2 1.99519e-03 -4.9939 permil R(13C) CO3-2 1.11186e-02 -5.5127 permil - R(14C) CO3-2 2.33673e-13 19.872 pmc + R(14C) CO3-2 2.33675e-13 19.872 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11566e-02 -2.1109 permil - R(14C) Calcite 2.35275e-13 20.008 pmc + R(14C) Calcite 2.35276e-13 20.008 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35254,12 +35244,12 @@ Calcite 1.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2243e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2419e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6718e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6163e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35279,14 +35269,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.321 Adjusted to redox equilibrium + pe = 11.262 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35301,14 +35291,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.606 -124.606 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -35316,9 +35306,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35326,81 +35316,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.407e-40 - H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) -O(0) 2.860e-13 - O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) +H(0) 4.479e-40 + H2 2.239e-40 2.243e-40 -39.650 -39.649 0.001 (0) +O(0) 1.654e-13 + O2 8.238e-14 8.251e-14 -13.084 -13.083 0.001 (0) + O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.039 -127.038 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.563 -126.563 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.719 -137.719 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.244 -137.243 0.001 (0) [14C](4) 1.365e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0) CaH[14C]O3+ 2.328e-17 2.135e-17 -16.633 -16.671 -0.037 (0) - H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) - H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001 (0) - [14C]O[18O] 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) + [14C]O[18O] 9.538e-19 9.553e-19 -18.021 -18.020 0.001 (0) [14C]O3-2 6.546e-19 4.586e-19 -18.184 -18.339 -0.155 (0) CaH[14C]O2[18O]+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) - CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001 (0) + H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C]O[18O]2- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) H[14C][18O]2O- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) - H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) [14C]O2[18O]-2 3.918e-21 2.745e-21 -20.407 -20.561 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.694e-16 - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) - [18O]2 5.669e-19 5.678e-19 -18.247 -18.246 0.001 (0) +[18O](0) 3.294e-16 + O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) + [18O]2 3.279e-19 3.285e-19 -18.484 -18.484 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 + [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35414,14 +35404,14 @@ O(0) 2.860e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.22 -125.08 -2.86 CH4 + CH4(g) -121.75 -124.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.85 -2.89 O2 - O[18O](g) -12.65 -15.55 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35485,23 +35475,23 @@ Calcite 1.21e-02 R(18O) 1.99519e-03 -4.9922 permil R(13C) 1.11194e-02 -5.44 permil - R(14C) 2.27130e-13 19.316 pmc + R(14C) 2.27132e-13 19.316 pmc R(18O) H2O(l) 1.99519e-03 -4.9937 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9937 permil R(13C) CO2(aq) 1.10398e-02 -12.558 permil - R(14C) CO2(aq) 2.23888e-13 19.04 pmc + R(14C) CO2(aq) 2.23890e-13 19.04 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9937 permil R(13C) HCO3- 1.11358e-02 -3.967 permil - R(14C) HCO3- 2.27801e-13 19.373 pmc + R(14C) HCO3- 2.27802e-13 19.373 pmc R(18O) CO3-2 1.99519e-03 -4.9937 permil R(13C) CO3-2 1.11199e-02 -5.3964 permil - R(14C) CO3-2 2.27148e-13 19.317 pmc + R(14C) CO3-2 2.27149e-13 19.317 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11579e-02 -1.9942 permil - R(14C) Calcite 2.28704e-13 19.45 pmc + R(14C) Calcite 2.28706e-13 19.45 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35511,12 +35501,12 @@ Calcite 1.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6119e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35536,14 +35526,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.317 Adjusted to redox equilibrium + pe = 11.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35558,24 +35548,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.049 -125.049 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.589 -124.588 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35583,50 +35573,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.471e-40 - H2 1.735e-40 1.738e-40 -39.761 -39.760 0.001 (0) -O(0) 2.755e-13 - O2 1.372e-13 1.374e-13 -12.863 -12.862 0.001 (0) - O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) +H(0) 4.525e-40 + H2 2.262e-40 2.266e-40 -39.645 -39.645 0.001 (0) +O(0) 1.621e-13 + O2 8.072e-14 8.085e-14 -13.093 -13.092 0.001 (0) + O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.006 -127.006 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.546 -126.545 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.699 -137.699 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.239 -137.238 0.001 (0) [14C](4) 1.326e-15 H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0) CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037 (0) - H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) - H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001 (0) [14C]O[18O] 9.271e-19 9.286e-19 -18.033 -18.032 0.001 (0) [14C]O3-2 6.363e-19 4.458e-19 -18.196 -18.351 -0.155 (0) CaH[14C]O2[18O]+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) - CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001 (0) H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) @@ -35635,29 +35625,29 @@ O(0) 2.755e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.485e-16 - O[18O] 5.474e-16 5.483e-16 -15.262 -15.261 0.001 (0) - [18O]2 5.461e-19 5.470e-19 -18.263 -18.262 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.228e-16 + O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) + [18O]2 3.213e-19 3.219e-19 -18.493 -18.492 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -123.69 -126.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.84 -137.70 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35671,14 +35661,14 @@ O(0) 2.755e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -121.73 -124.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.20 -13.09 -2.89 O2 + O[18O](g) -12.90 -15.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35742,23 +35732,23 @@ Calcite 1.26e-02 R(18O) 1.99519e-03 -4.9921 permil R(13C) 1.11206e-02 -5.3301 permil - R(14C) 2.20960e-13 18.791 pmc + R(14C) 2.20961e-13 18.791 pmc R(18O) H2O(l) 1.99519e-03 -4.9936 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9936 permil R(13C) CO2(aq) 1.10410e-02 -12.448 permil - R(14C) CO2(aq) 2.17806e-13 18.523 pmc + R(14C) CO2(aq) 2.17807e-13 18.523 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9936 permil R(13C) HCO3- 1.11371e-02 -3.8569 permil - R(14C) HCO3- 2.21612e-13 18.846 pmc + R(14C) HCO3- 2.21614e-13 18.846 pmc R(18O) CO3-2 1.99519e-03 -4.9936 permil R(13C) CO3-2 1.11211e-02 -5.2865 permil - R(14C) CO3-2 2.20977e-13 18.792 pmc + R(14C) CO3-2 2.20978e-13 18.792 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11591e-02 -1.8839 permil - R(14C) Calcite 2.22491e-13 18.921 pmc + R(14C) Calcite 2.22492e-13 18.921 pmc --------------------------------Isotope Alphas--------------------------------- @@ -35768,12 +35758,12 @@ Calcite 1.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6257e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7769e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35793,14 +35783,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.301 Adjusted to redox equilibrium + pe = 11.258 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35815,13 +35805,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.919 -124.918 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.573 -124.572 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -35830,9 +35820,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -35840,23 +35830,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.742e-40 - H2 1.871e-40 1.874e-40 -39.728 -39.727 0.001 (0) -O(0) 2.370e-13 - O2 1.180e-13 1.182e-13 -12.928 -12.927 0.001 (0) - O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) +H(0) 4.565e-40 + H2 2.283e-40 2.286e-40 -39.642 -39.641 0.001 (0) +O(0) 1.592e-13 + O2 7.929e-14 7.942e-14 -13.101 -13.100 0.001 (0) + O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.876 -126.875 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.530 -126.529 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) @@ -35865,56 +35855,56 @@ O(0) 2.370e-13 CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.581 -137.580 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.235 -137.234 0.001 (0) [14C](4) 1.290e-15 H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) [14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0) CaH[14C]O3+ 2.201e-17 2.019e-17 -16.657 -16.695 -0.037 (0) - H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) - H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001 (0) [14C]O[18O] 9.019e-19 9.034e-19 -18.045 -18.044 0.001 (0) [14C]O3-2 6.190e-19 4.336e-19 -18.208 -18.363 -0.155 (0) CaH[14C]O2[18O]+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001 (0) - H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) + H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) [14C]O2[18O]-2 3.705e-21 2.596e-21 -20.431 -20.586 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.719e-16 - O[18O] 4.710e-16 4.718e-16 -15.327 -15.326 0.001 (0) - [18O]2 4.699e-19 4.706e-19 -18.328 -18.327 0.001 (0) +[18O](0) 3.170e-16 + O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) + [18O]2 3.156e-19 3.162e-19 -18.501 -18.500 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.72 -137.58 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + [18O]2(g) -16.21 -18.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35928,14 +35918,14 @@ O(0) 2.370e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 + CH4(g) -121.71 -124.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.93 -2.89 O2 - O[18O](g) -12.73 -15.63 -2.89 O[18O] + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35999,23 +35989,23 @@ Calcite 1.31e-02 R(18O) 1.99519e-03 -4.9919 permil R(13C) 1.11218e-02 -5.2259 permil - R(14C) 2.15115e-13 18.294 pmc + R(14C) 2.15117e-13 18.294 pmc R(18O) H2O(l) 1.99519e-03 -4.9934 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9934 permil R(13C) CO2(aq) 1.10422e-02 -12.345 permil - R(14C) CO2(aq) 2.12045e-13 18.033 pmc + R(14C) CO2(aq) 2.12047e-13 18.033 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9934 permil R(13C) HCO3- 1.11382e-02 -3.7526 permil - R(14C) HCO3- 2.15751e-13 18.348 pmc + R(14C) HCO3- 2.15752e-13 18.348 pmc R(18O) CO3-2 1.99519e-03 -4.9934 permil R(13C) CO3-2 1.11223e-02 -5.1823 permil - R(14C) CO3-2 2.15132e-13 18.295 pmc + R(14C) CO3-2 2.15133e-13 18.295 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11603e-02 -1.7794 permil - R(14C) Calcite 2.16606e-13 18.421 pmc + R(14C) Calcite 2.16608e-13 18.421 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36025,12 +36015,12 @@ Calcite 1.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2766e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2947e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7346e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6793e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36050,14 +36040,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.300 Adjusted to redox equilibrium + pe = 11.228 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36072,24 +36062,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.910 -124.909 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.336 -124.335 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36097,81 +36087,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.760e-40 - H2 1.880e-40 1.883e-40 -39.726 -39.725 0.001 (0) -O(0) 2.347e-13 - O2 1.169e-13 1.171e-13 -12.932 -12.932 0.001 (0) - O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) +H(0) 5.233e-40 + H2 2.617e-40 2.621e-40 -39.582 -39.582 0.001 (0) +O(0) 1.212e-13 + O2 6.035e-14 6.044e-14 -13.219 -13.219 0.001 (0) + O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.867 -126.866 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.293 -126.292 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.584 -137.583 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.010 -137.009 0.001 (0) [14C](4) 1.256e-15 H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037 (0) - H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) - H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001 (0) [14C]O[18O] 8.781e-19 8.795e-19 -18.056 -18.056 0.001 (0) [14C]O3-2 6.026e-19 4.222e-19 -18.220 -18.375 -0.155 (0) CaH[14C]O2[18O]+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) - CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001 (0) + H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C]O[18O]2- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) H[14C][18O]2O- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) - H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) [14C]O2[18O]-2 3.607e-21 2.527e-21 -20.443 -20.597 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.673e-16 - O[18O] 4.663e-16 4.671e-16 -15.331 -15.331 0.001 (0) - [18O]2 4.652e-19 4.660e-19 -18.332 -18.332 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.413e-16 + O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) + [18O]2 2.402e-19 2.406e-19 -18.619 -18.619 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.01 -126.87 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.72 -137.58 -2.86 [14C]H4 + [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36185,14 +36175,14 @@ O(0) 2.347e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.05 -124.91 -2.86 CH4 + CH4(g) -121.48 -124.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.04 -12.93 -2.89 O2 - O[18O](g) -12.74 -15.63 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36247,7 +36237,7 @@ Calcite 1.36e-02 Ca[13C][18O]3(s) 1.29e-12 4.76e-14 9.49e-11 Ca[14C]O3(s) 2.81e-15 3.21e-17 2.07e-13 Ca[14C]O2[18O](s) 1.73e-17 1.98e-19 1.28e-15 - Ca[14C]O[18O]2(s) 3.55e-20 4.05e-22 2.62e-18 + Ca[14C]O[18O]2(s) 3.55e-20 4.06e-22 2.62e-18 Ca[14C][18O]3(s) 2.43e-23 2.77e-25 1.79e-21 --------------------------------Isotope Ratios--------------------------------- @@ -36256,23 +36246,23 @@ Calcite 1.36e-02 R(18O) 1.99519e-03 -4.9918 permil R(13C) 1.11229e-02 -5.1271 permil - R(14C) 2.09572e-13 17.822 pmc + R(14C) 2.09574e-13 17.823 pmc R(18O) H2O(l) 1.99519e-03 -4.9933 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9933 permil R(13C) CO2(aq) 1.10433e-02 -12.247 permil - R(14C) CO2(aq) 2.06581e-13 17.568 pmc + R(14C) CO2(aq) 2.06583e-13 17.568 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9933 permil R(13C) HCO3- 1.11394e-02 -3.6537 permil - R(14C) HCO3- 2.10191e-13 17.875 pmc + R(14C) HCO3- 2.10193e-13 17.875 pmc R(18O) CO3-2 1.99519e-03 -4.9933 permil R(13C) CO3-2 1.11234e-02 -5.0835 permil - R(14C) CO3-2 2.09588e-13 17.824 pmc + R(14C) CO3-2 2.09590e-13 17.824 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11614e-02 -1.6802 permil - R(14C) Calcite 2.11025e-13 17.946 pmc + R(14C) Calcite 2.11026e-13 17.946 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36282,12 +36272,12 @@ Calcite 1.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2258e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7569e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36307,14 +36297,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36329,14 +36319,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.840 -124.839 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.132 -124.131 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36344,9 +36334,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36354,51 +36344,51 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.916e-40 - H2 1.958e-40 1.961e-40 -39.708 -39.708 0.001 (0) -O(0) 2.164e-13 - O2 1.078e-13 1.080e-13 -12.967 -12.967 0.001 (0) - O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) +H(0) 5.886e-40 + H2 2.943e-40 2.948e-40 -39.531 -39.530 0.001 (0) +O(0) 9.578e-14 + O2 4.770e-14 4.778e-14 -13.321 -13.321 0.001 (0) + O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.797 -126.796 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.089 -126.088 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.525 -137.524 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.817 -136.816 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0) CaH[14C]O3+ 2.088e-17 1.915e-17 -16.680 -16.718 -0.037 (0) - H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) - H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) - Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001 (0) - [14C]O[18O] 8.554e-19 8.568e-19 -18.068 -18.067 0.001 (0) + H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + Ca[14C]O3 1.145e-18 1.146e-18 -17.941 -17.941 0.001 (0) + [14C]O[18O] 8.554e-19 8.569e-19 -18.068 -18.067 0.001 (0) [14C]O3-2 5.871e-19 4.113e-19 -18.231 -18.386 -0.155 (0) CaH[14C]O2[18O]+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) - CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) - Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001 (0) + CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + Ca[14C]O2[18O] 6.851e-21 6.862e-21 -20.164 -20.164 0.001 (0) H[14C]O[18O]2- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) H[14C][18O]2O- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) H[14C][18O]O[18O]- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) @@ -36406,29 +36396,29 @@ O(0) 2.164e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.310e-16 - O[18O] 4.301e-16 4.308e-16 -15.366 -15.366 0.001 (0) - [18O]2 4.291e-19 4.298e-19 -18.367 -18.367 0.001 (0) +[18O](0) 1.907e-16 + O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) + [18O]2 1.899e-19 1.902e-19 -18.722 -18.721 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36442,14 +36432,14 @@ O(0) 2.164e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -121.27 -124.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.07 -12.97 -2.89 O2 - O[18O](g) -12.77 -15.67 -2.89 O[18O] + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36513,23 +36503,23 @@ Calcite 1.41e-02 R(18O) 1.99519e-03 -4.9916 permil R(13C) 1.11239e-02 -5.0333 permil - R(14C) 2.04308e-13 17.375 pmc + R(14C) 2.04309e-13 17.375 pmc R(18O) H2O(l) 1.99519e-03 -4.9932 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9932 permil R(13C) CO2(aq) 1.10443e-02 -12.154 permil - R(14C) CO2(aq) 2.01392e-13 17.127 pmc + R(14C) CO2(aq) 2.01393e-13 17.127 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9932 permil R(13C) HCO3- 1.11404e-02 -3.5597 permil - R(14C) HCO3- 2.04911e-13 17.426 pmc + R(14C) HCO3- 2.04913e-13 17.426 pmc R(18O) CO3-2 1.99519e-03 -4.9932 permil R(13C) CO3-2 1.11244e-02 -4.9897 permil - R(14C) CO3-2 2.04324e-13 17.376 pmc + R(14C) CO3-2 2.04325e-13 17.376 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11625e-02 -1.5861 permil - R(14C) Calcite 2.05724e-13 17.495 pmc + R(14C) Calcite 2.05725e-13 17.495 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36539,12 +36529,12 @@ Calcite 1.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2704e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.717e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7297e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36564,14 +36554,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium + pe = 11.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36586,24 +36576,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.862 -124.861 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.119 -124.119 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36611,23 +36601,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.866e-40 - H2 1.933e-40 1.936e-40 -39.714 -39.713 0.001 (0) -O(0) 2.220e-13 - O2 1.106e-13 1.108e-13 -12.956 -12.956 0.001 (0) - O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) +H(0) 5.928e-40 + H2 2.964e-40 2.969e-40 -39.528 -39.527 0.001 (0) +O(0) 9.442e-14 + O2 4.702e-14 4.710e-14 -13.328 -13.327 0.001 (0) + O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.819 -126.818 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001 (0) @@ -36636,56 +36626,56 @@ O(0) 2.220e-13 CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.558 -137.557 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.815 -136.815 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) CaH[14C]O3+ 2.035e-17 1.867e-17 -16.691 -16.729 -0.037 (0) - H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) - H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001 (0) [14C]O[18O] 8.340e-19 8.353e-19 -18.079 -18.078 0.001 (0) [14C]O3-2 5.724e-19 4.010e-19 -18.242 -18.397 -0.155 (0) CaH[14C]O2[18O]+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) - CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001 (0) - H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]2O- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) H[14C][18O]O[18O]- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) + H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) [14C]O2[18O]-2 3.426e-21 2.400e-21 -20.465 -20.620 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.421e-16 - O[18O] 4.412e-16 4.419e-16 -15.355 -15.355 0.001 (0) - [18O]2 4.402e-19 4.409e-19 -18.356 -18.356 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.880e-16 + O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) + [18O]2 1.872e-19 1.875e-19 -18.728 -18.727 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]H4(g) -123.22 -126.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.36 -2.29 [18O]2 + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36699,14 +36689,14 @@ O(0) 2.220e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 + CH4(g) -121.26 -124.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] + O2(g) -10.43 -13.33 -2.89 O2 + O[18O](g) -13.13 -16.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36770,23 +36760,23 @@ Calcite 1.46e-02 R(18O) 1.99519e-03 -4.9915 permil R(13C) 1.11249e-02 -4.944 permil - R(14C) 1.99301e-13 16.949 pmc + R(14C) 1.99303e-13 16.949 pmc R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.993 permil R(13C) CO2(aq) 1.10453e-02 -12.065 permil - R(14C) CO2(aq) 1.96457e-13 16.707 pmc + R(14C) CO2(aq) 1.96458e-13 16.707 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.993 permil R(13C) HCO3- 1.11414e-02 -3.4703 permil - R(14C) HCO3- 1.99890e-13 16.999 pmc + R(14C) HCO3- 1.99891e-13 16.999 pmc R(18O) CO3-2 1.99519e-03 -4.993 permil R(13C) CO3-2 1.11254e-02 -4.9004 permil - R(14C) CO3-2 1.99317e-13 16.95 pmc + R(14C) CO3-2 1.99318e-13 16.95 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11635e-02 -1.4965 permil - R(14C) Calcite 2.00683e-13 17.066 pmc + R(14C) Calcite 2.00684e-13 17.067 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36796,12 +36786,12 @@ Calcite 1.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36821,14 +36811,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.291 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36843,14 +36833,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.843 -124.842 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.634 -123.633 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -36858,9 +36848,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -36868,81 +36858,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.909e-40 - H2 1.954e-40 1.958e-40 -39.709 -39.708 0.001 (0) -O(0) 2.172e-13 - O2 1.082e-13 1.083e-13 -12.966 -12.965 0.001 (0) - O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) +H(0) 7.840e-40 + H2 3.920e-40 3.926e-40 -39.407 -39.406 0.001 (0) +O(0) 5.399e-14 + O2 2.689e-14 2.693e-14 -13.570 -13.570 0.001 (0) + O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.800 -126.799 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.591 -125.590 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.550 -137.549 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.340 -136.340 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0) CaH[14C]O3+ 1.985e-17 1.821e-17 -16.702 -16.740 -0.037 (0) - H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) - H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001 (0) [14C]O[18O] 8.135e-19 8.149e-19 -18.090 -18.089 0.001 (0) [14C]O3-2 5.583e-19 3.911e-19 -18.253 -18.408 -0.155 (0) CaH[14C]O2[18O]+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) - CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001 (0) + H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C]O[18O]2- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) H[14C][18O]2O- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) - H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) [14C]O2[18O]-2 3.342e-21 2.341e-21 -20.476 -20.631 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.324e-16 - O[18O] 4.316e-16 4.323e-16 -15.365 -15.364 0.001 (0) - [18O]2 4.305e-19 4.312e-19 -18.366 -18.365 0.001 (0) +[18O](0) 1.075e-16 + O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) + [18O]2 1.070e-19 1.072e-19 -18.971 -18.970 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]H4(g) -122.73 -125.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 + [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.37 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36956,14 +36946,14 @@ O(0) 2.172e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.98 -124.84 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.07 -12.97 -2.89 O2 - O[18O](g) -12.77 -15.67 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37027,23 +37017,23 @@ Calcite 1.51e-02 R(18O) 1.99519e-03 -4.9914 permil R(13C) 1.11259e-02 -4.8591 permil - R(14C) 1.94534e-13 16.544 pmc + R(14C) 1.94536e-13 16.544 pmc R(18O) H2O(l) 1.99519e-03 -4.9929 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9929 permil R(13C) CO2(aq) 1.10463e-02 -11.981 permil - R(14C) CO2(aq) 1.91758e-13 16.307 pmc + R(14C) CO2(aq) 1.91759e-13 16.308 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9929 permil R(13C) HCO3- 1.11424e-02 -3.3852 permil - R(14C) HCO3- 1.95109e-13 16.592 pmc + R(14C) HCO3- 1.95110e-13 16.593 pmc R(18O) CO3-2 1.99519e-03 -4.9929 permil R(13C) CO3-2 1.11264e-02 -4.8155 permil - R(14C) CO3-2 1.94549e-13 16.545 pmc + R(14C) CO3-2 1.94551e-13 16.545 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11644e-02 -1.4113 permil - R(14C) Calcite 1.95883e-13 16.658 pmc + R(14C) Calcite 1.95884e-13 16.658 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37053,12 +37043,12 @@ Calcite 1.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.75e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.833e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37078,14 +37068,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.297 Adjusted to redox equilibrium + pe = 11.161 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37100,24 +37090,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.887 -124.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.799 -123.798 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37125,50 +37115,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.810e-40 - H2 1.905e-40 1.908e-40 -39.720 -39.719 0.001 (0) -O(0) 2.285e-13 - O2 1.138e-13 1.140e-13 -12.944 -12.943 0.001 (0) - O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) +H(0) 7.129e-40 + H2 3.565e-40 3.570e-40 -39.448 -39.447 0.001 (0) +O(0) 6.529e-14 + O2 3.251e-14 3.257e-14 -13.488 -13.487 0.001 (0) + O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.844 -126.843 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.756 -125.755 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.604 -137.604 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.516 -136.515 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037 (0) - H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) - H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001 (0) [14C]O[18O] 7.941e-19 7.954e-19 -18.100 -18.099 0.001 (0) [14C]O3-2 5.450e-19 3.818e-19 -18.264 -18.418 -0.155 (0) - CaH[14C]O2[18O]+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) - CaH[14C]O[18O]O+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) - CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C]O2[18O]+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C][18O]O2+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C]O[18O]O+ 3.867e-20 3.547e-20 -19.413 -19.450 -0.037 (0) Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001 (0) H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) @@ -37177,29 +37167,29 @@ O(0) 2.285e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.551e-16 - O[18O] 4.542e-16 4.549e-16 -15.343 -15.342 0.001 (0) - [18O]2 4.531e-19 4.538e-19 -18.344 -18.343 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.300e-16 + O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) + [18O]2 1.294e-19 1.296e-19 -18.888 -18.887 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -133.66 -136.52 -2.86 [14C]H4 [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -16.05 -18.34 -2.29 [18O]2 + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37213,14 +37203,14 @@ O(0) 2.285e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.03 -124.89 -2.86 CH4 + CH4(g) -120.94 -123.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.94 -2.89 O2 - O[18O](g) -12.75 -15.64 -2.89 O[18O] + O2(g) -10.59 -13.49 -2.89 O2 + O[18O](g) -13.29 -16.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37284,23 +37274,23 @@ Calcite 1.56e-02 R(18O) 1.99519e-03 -4.9912 permil R(13C) 1.11268e-02 -4.7781 permil - R(14C) 1.89990e-13 16.157 pmc + R(14C) 1.89991e-13 16.157 pmc R(18O) H2O(l) 1.99519e-03 -4.9927 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9927 permil R(13C) CO2(aq) 1.10472e-02 -11.9 permil - R(14C) CO2(aq) 1.87278e-13 15.927 pmc + R(14C) CO2(aq) 1.87280e-13 15.927 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9927 permil R(13C) HCO3- 1.11433e-02 -3.3041 permil - R(14C) HCO3- 1.90551e-13 16.205 pmc + R(14C) HCO3- 1.90552e-13 16.205 pmc R(18O) CO3-2 1.99519e-03 -4.9927 permil R(13C) CO3-2 1.11273e-02 -4.7344 permil - R(14C) CO3-2 1.90005e-13 16.158 pmc + R(14C) CO3-2 1.90006e-13 16.159 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11653e-02 -1.33 permil - R(14C) Calcite 1.91307e-13 16.269 pmc + R(14C) Calcite 1.91308e-13 16.269 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37310,12 +37300,12 @@ Calcite 1.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.562e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37335,14 +37325,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium + pe = 11.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37357,13 +37347,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.834 -124.833 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.810 -123.810 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -37372,9 +37362,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37382,23 +37372,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.929e-40 - H2 1.965e-40 1.968e-40 -39.707 -39.706 0.001 (0) -O(0) 2.149e-13 - O2 1.070e-13 1.072e-13 -12.970 -12.970 0.001 (0) - O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) +H(0) 7.082e-40 + H2 3.541e-40 3.547e-40 -39.451 -39.450 0.001 (0) +O(0) 6.616e-14 + O2 3.295e-14 3.300e-14 -13.482 -13.481 0.001 (0) + O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.767 -125.766 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) @@ -37407,56 +37397,56 @@ O(0) 2.149e-13 CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.561 -137.561 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.538 -136.537 0.001 (0) [14C](4) 1.110e-15 H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0) CaH[14C]O3+ 1.893e-17 1.736e-17 -16.723 -16.760 -0.037 (0) - H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) - H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001 (0) [14C]O[18O] 7.755e-19 7.768e-19 -18.110 -18.110 0.001 (0) - [14C]O3-2 5.322e-19 3.729e-19 -18.274 -18.428 -0.155 (0) + [14C]O3-2 5.323e-19 3.729e-19 -18.274 -18.428 -0.155 (0) CaH[14C]O2[18O]+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) - CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001 (0) - H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]2O- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) H[14C][18O]O[18O]- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) + H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) [14C]O2[18O]-2 3.186e-21 2.232e-21 -20.497 -20.651 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.280e-16 - O[18O] 4.272e-16 4.279e-16 -15.369 -15.369 0.001 (0) - [18O]2 4.261e-19 4.268e-19 -18.370 -18.370 0.001 (0) +[18O](0) 1.317e-16 + O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) + [18O]2 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37470,14 +37460,14 @@ O(0) 2.149e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -120.95 -123.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37541,23 +37531,23 @@ Calcite 1.61e-02 R(18O) 1.99519e-03 -4.9911 permil R(13C) 1.11276e-02 -4.7007 permil - R(14C) 1.85653e-13 15.788 pmc + R(14C) 1.85654e-13 15.788 pmc R(18O) H2O(l) 1.99519e-03 -4.9926 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9926 permil R(13C) CO2(aq) 1.10480e-02 -11.824 permil - R(14C) CO2(aq) 1.83003e-13 15.563 pmc + R(14C) CO2(aq) 1.83005e-13 15.563 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9926 permil R(13C) HCO3- 1.11441e-02 -3.2267 permil - R(14C) HCO3- 1.86202e-13 15.835 pmc + R(14C) HCO3- 1.86203e-13 15.835 pmc R(18O) CO3-2 1.99519e-03 -4.9926 permil R(13C) CO3-2 1.11281e-02 -4.6571 permil - R(14C) CO3-2 1.85667e-13 15.79 pmc + R(14C) CO3-2 1.85669e-13 15.79 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11662e-02 -1.2524 permil - R(14C) Calcite 1.86940e-13 15.898 pmc + R(14C) Calcite 1.86941e-13 15.898 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37567,12 +37557,12 @@ Calcite 1.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2686e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6639e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37592,14 +37582,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.295 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37614,24 +37604,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.871 -124.871 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.003 -124.003 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37639,81 +37629,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.845e-40 - H2 1.922e-40 1.926e-40 -39.716 -39.715 0.001 (0) -O(0) 2.245e-13 - O2 1.118e-13 1.120e-13 -12.952 -12.951 0.001 (0) - O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) +H(0) 6.338e-40 + H2 3.169e-40 3.174e-40 -39.499 -39.498 0.001 (0) +O(0) 8.262e-14 + O2 4.114e-14 4.121e-14 -13.386 -13.385 0.001 (0) + O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.828 -126.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.960 -125.959 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.609 -137.608 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.741 -136.740 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0) CaH[14C]O3+ 1.849e-17 1.697e-17 -16.733 -16.770 -0.037 (0) - H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001 (0) [14C]O[18O] 7.578e-19 7.591e-19 -18.120 -18.120 0.001 (0) [14C]O3-2 5.201e-19 3.644e-19 -18.284 -18.438 -0.155 (0) CaH[14C]O2[18O]+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) - CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001 (0) + H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) - H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) [14C]O2[18O]-2 3.113e-21 2.181e-21 -20.507 -20.661 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.469e-16 - O[18O] 4.461e-16 4.468e-16 -15.351 -15.350 0.001 (0) - [18O]2 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.645e-16 + O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) + [18O]2 1.638e-19 1.641e-19 -18.786 -18.785 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.97 -126.83 -2.86 [13C]H4 + [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 + [14C]H4(g) -133.88 -136.74 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + [18O]2(g) -16.49 -18.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37727,14 +37717,14 @@ O(0) 2.245e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.01 -124.87 -2.86 CH4 + CH4(g) -121.14 -124.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.35 -39.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.95 -2.89 O2 - O[18O](g) -12.76 -15.65 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37798,23 +37788,23 @@ Calcite 1.66e-02 R(18O) 1.99519e-03 -4.9909 permil R(13C) 1.11285e-02 -4.6269 permil - R(14C) 1.81510e-13 15.436 pmc + R(14C) 1.81511e-13 15.436 pmc R(18O) H2O(l) 1.99519e-03 -4.9925 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9925 permil R(13C) CO2(aq) 1.10488e-02 -11.75 permil - R(14C) CO2(aq) 1.78919e-13 15.216 pmc + R(14C) CO2(aq) 1.78920e-13 15.216 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9925 permil R(13C) HCO3- 1.11450e-02 -3.1527 permil - R(14C) HCO3- 1.82046e-13 15.482 pmc + R(14C) HCO3- 1.82047e-13 15.482 pmc R(18O) CO3-2 1.99519e-03 -4.9925 permil R(13C) CO3-2 1.11290e-02 -4.5833 permil - R(14C) CO3-2 1.81524e-13 15.437 pmc + R(14C) CO3-2 1.81525e-13 15.437 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11670e-02 -1.1783 permil - R(14C) Calcite 1.82768e-13 15.543 pmc + R(14C) Calcite 1.82769e-13 15.543 pmc --------------------------------Isotope Alphas--------------------------------- @@ -37824,12 +37814,12 @@ Calcite 1.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7805e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8633e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37849,14 +37839,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.313 Adjusted to redox equilibrium + pe = 11.229 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37871,14 +37861,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.015 -125.014 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.347 -124.347 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -37886,9 +37876,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -37896,50 +37886,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.541e-40 - H2 1.770e-40 1.773e-40 -39.752 -39.751 0.001 (0) -O(0) 2.647e-13 - O2 1.318e-13 1.320e-13 -12.880 -12.879 0.001 (0) - O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) +H(0) 5.199e-40 + H2 2.599e-40 2.604e-40 -39.585 -39.584 0.001 (0) +O(0) 1.228e-13 + O2 6.114e-14 6.124e-14 -13.214 -13.213 0.001 (0) + O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.971 -126.971 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.304 -126.303 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.762 -137.761 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.095 -137.094 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) CaH[14C]O3+ 1.808e-17 1.659e-17 -16.743 -16.780 -0.037 (0) - H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) - H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001 (0) [14C]O[18O] 7.409e-19 7.421e-19 -18.130 -18.130 0.001 (0) [14C]O3-2 5.085e-19 3.562e-19 -18.294 -18.448 -0.155 (0) CaH[14C]O2[18O]+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) - CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001 (0) H[14C]O[18O]2- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) H[14C][18O]2O- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) @@ -37948,29 +37938,29 @@ O(0) 2.647e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.270e-16 - O[18O] 5.260e-16 5.268e-16 -15.279 -15.278 0.001 (0) - [18O]2 5.247e-19 5.256e-19 -18.280 -18.279 0.001 (0) +[18O](0) 2.445e-16 + O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) + [18O]2 2.434e-19 2.438e-19 -18.614 -18.613 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.11 -126.97 -2.86 [13C]H4 + [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.90 -137.76 -2.86 [14C]H4 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -15.99 -18.28 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37984,14 +37974,14 @@ O(0) 2.647e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.15 -125.01 -2.86 CH4 + CH4(g) -121.49 -124.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.60 -39.75 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.99 -12.88 -2.89 O2 - O[18O](g) -12.69 -15.58 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38055,23 +38045,23 @@ Calcite 1.71e-02 R(18O) 1.99519e-03 -4.9908 permil R(13C) 1.11293e-02 -4.5562 permil - R(14C) 1.77548e-13 15.099 pmc + R(14C) 1.77549e-13 15.099 pmc R(18O) H2O(l) 1.99519e-03 -4.9923 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9923 permil R(13C) CO2(aq) 1.10496e-02 -11.68 permil - R(14C) CO2(aq) 1.75013e-13 14.884 pmc + R(14C) CO2(aq) 1.75015e-13 14.884 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9923 permil R(13C) HCO3- 1.11457e-02 -3.0819 permil - R(14C) HCO3- 1.78072e-13 15.144 pmc + R(14C) HCO3- 1.78073e-13 15.144 pmc R(18O) CO3-2 1.99519e-03 -4.9923 permil R(13C) CO3-2 1.11297e-02 -4.5126 permil - R(14C) CO3-2 1.77561e-13 15.1 pmc + R(14C) CO3-2 1.77562e-13 15.1 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11678e-02 -1.1074 permil - R(14C) Calcite 1.78778e-13 15.204 pmc + R(14C) Calcite 1.78779e-13 15.204 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38081,12 +38071,12 @@ Calcite 1.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8121e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8223e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38106,14 +38096,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.322 Adjusted to redox equilibrium + pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38128,24 +38118,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.091 -125.090 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.460 -124.459 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38153,23 +38143,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.389e-40 - H2 1.695e-40 1.697e-40 -39.771 -39.770 0.001 (0) -O(0) 2.889e-13 - O2 1.439e-13 1.441e-13 -12.842 -12.841 0.001 (0) - O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) +H(0) 4.873e-40 + H2 2.436e-40 2.440e-40 -39.613 -39.613 0.001 (0) +O(0) 1.397e-13 + O2 6.959e-14 6.971e-14 -13.157 -13.157 0.001 (0) + O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.047 -127.047 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.417 -126.416 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) @@ -38178,56 +38168,56 @@ O(0) 2.889e-13 CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.848 -137.847 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.217 -137.216 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) CaH[14C]O3+ 1.769e-17 1.622e-17 -16.752 -16.790 -0.037 (0) - H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) - H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001 (0) [14C]O[18O] 7.247e-19 7.259e-19 -18.140 -18.139 0.001 (0) [14C]O3-2 4.974e-19 3.484e-19 -18.303 -18.458 -0.155 (0) CaH[14C]O2[18O]+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) - CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001 (0) - H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) + H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) [14C]O2[18O]-2 2.977e-21 2.086e-21 -20.526 -20.681 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.752e-16 - O[18O] 5.741e-16 5.750e-16 -15.241 -15.240 0.001 (0) - [18O]2 5.727e-19 5.736e-19 -18.242 -18.241 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.783e-16 + O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) + [18O]2 2.770e-19 2.775e-19 -18.557 -18.557 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.19 -127.05 -2.86 [13C]H4 + [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.99 -137.85 -2.86 [14C]H4 + [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -15.95 -18.24 -2.29 [18O]2 + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38241,14 +38231,14 @@ O(0) 2.889e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.23 -125.09 -2.86 CH4 + CH4(g) -121.60 -124.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.84 -2.89 O2 - O[18O](g) -12.65 -15.54 -2.89 O[18O] + O2(g) -10.26 -13.16 -2.89 O2 + O[18O](g) -12.96 -15.86 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38312,23 +38302,23 @@ Calcite 1.76e-02 R(18O) 1.99519e-03 -4.9907 permil R(13C) 1.11300e-02 -4.4886 permil - R(14C) 1.73754e-13 14.776 pmc + R(14C) 1.73756e-13 14.777 pmc R(18O) H2O(l) 1.99519e-03 -4.9922 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9922 permil R(13C) CO2(aq) 1.10504e-02 -11.613 permil - R(14C) CO2(aq) 1.71275e-13 14.566 pmc + R(14C) CO2(aq) 1.71276e-13 14.566 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9922 permil R(13C) HCO3- 1.11465e-02 -3.0142 permil - R(14C) HCO3- 1.74268e-13 14.82 pmc + R(14C) HCO3- 1.74269e-13 14.82 pmc R(18O) CO3-2 1.99519e-03 -4.9922 permil R(13C) CO3-2 1.11305e-02 -4.445 permil - R(14C) CO3-2 1.73768e-13 14.778 pmc + R(14C) CO3-2 1.73769e-13 14.778 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11686e-02 -1.0395 permil - R(14C) Calcite 1.74959e-13 14.879 pmc + R(14C) Calcite 1.74960e-13 14.879 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38338,12 +38328,12 @@ Calcite 1.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2727e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6998e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.575e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38363,14 +38353,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.319 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38385,14 +38375,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.066 -125.066 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.360 -124.359 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -38400,9 +38390,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38410,81 +38400,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.437e-40 - H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) -O(0) 2.809e-13 - O2 1.399e-13 1.401e-13 -12.854 -12.853 0.001 (0) - O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) +H(0) 5.161e-40 + H2 2.580e-40 2.585e-40 -39.588 -39.588 0.001 (0) +O(0) 1.246e-13 + O2 6.205e-14 6.215e-14 -13.207 -13.207 0.001 (0) + O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.317 -126.316 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.833 -137.832 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.126 -137.126 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0) CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037 (0) - H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) - H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) - Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001 (0) + H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + Ca[14C]O3 9.489e-19 9.505e-19 -18.023 -18.022 0.001 (0) [14C]O[18O] 7.092e-19 7.104e-19 -18.149 -18.148 0.001 (0) [14C]O3-2 4.868e-19 3.410e-19 -18.313 -18.467 -0.155 (0) CaH[14C]O2[18O]+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) - CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001 (0) + H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) - H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) [14C]O2[18O]-2 2.914e-21 2.041e-21 -20.536 -20.690 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.594e-16 - O[18O] 5.582e-16 5.592e-16 -15.253 -15.252 0.001 (0) - [18O]2 5.569e-19 5.578e-19 -18.254 -18.254 0.001 (0) +[18O](0) 2.481e-16 + O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) + [18O]2 2.470e-19 2.474e-19 -18.607 -18.607 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.16 -127.02 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.97 -137.83 -2.86 [14C]H4 + [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38498,14 +38488,14 @@ O(0) 2.809e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38569,23 +38559,23 @@ Calcite 1.81e-02 R(18O) 1.99519e-03 -4.9905 permil R(13C) 1.11307e-02 -4.4238 permil - R(14C) 1.70120e-13 14.467 pmc + R(14C) 1.70121e-13 14.467 pmc R(18O) H2O(l) 1.99519e-03 -4.9921 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9921 permil R(13C) CO2(aq) 1.10511e-02 -11.549 permil - R(14C) CO2(aq) 1.67692e-13 14.261 pmc + R(14C) CO2(aq) 1.67693e-13 14.261 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9921 permil R(13C) HCO3- 1.11472e-02 -2.9493 permil - R(14C) HCO3- 1.70623e-13 14.51 pmc + R(14C) HCO3- 1.70624e-13 14.51 pmc R(18O) CO3-2 1.99519e-03 -4.9921 permil R(13C) CO3-2 1.11312e-02 -4.3802 permil - R(14C) CO3-2 1.70133e-13 14.468 pmc + R(14C) CO3-2 1.70134e-13 14.469 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11693e-02 -0.9745 permil - R(14C) Calcite 1.71299e-13 14.568 pmc + R(14C) Calcite 1.71300e-13 14.568 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38595,12 +38585,12 @@ Calcite 1.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6959e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38620,14 +38610,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.328 Adjusted to redox equilibrium + pe = 11.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.129e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38642,24 +38632,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.139 -125.138 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38667,50 +38657,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.297e-40 - H2 1.648e-40 1.651e-40 -39.783 -39.782 0.001 (0) -O(0) 3.053e-13 - O2 1.520e-13 1.523e-13 -12.818 -12.817 0.001 (0) - O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) +H(0) 5.248e-40 + H2 2.624e-40 2.628e-40 -39.581 -39.580 0.001 (0) +O(0) 1.205e-13 + O2 6.001e-14 6.011e-14 -13.222 -13.221 0.001 (0) + O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.095 -127.095 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.288 -126.287 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.107 -137.106 0.001 (0) [14C](4) 9.935e-16 H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0) CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037 (0) - H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) - H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001 (0) [14C]O[18O] 6.944e-19 6.955e-19 -18.158 -18.158 0.001 (0) [14C]O3-2 4.766e-19 3.339e-19 -18.322 -18.476 -0.155 (0) CaH[14C]O2[18O]+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) - CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001 (0) H[14C]O[18O]2- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) H[14C][18O]2O- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) @@ -38719,29 +38709,29 @@ O(0) 3.053e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.079e-16 - O[18O] 6.067e-16 6.077e-16 -15.217 -15.216 0.001 (0) - [18O]2 6.052e-19 6.062e-19 -18.218 -18.217 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.399e-16 + O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) + [18O]2 2.389e-19 2.393e-19 -18.622 -18.621 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38755,14 +38745,14 @@ O(0) 3.053e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.47 -124.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.43 -39.58 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38826,23 +38816,23 @@ Calcite 1.86e-02 R(18O) 1.99519e-03 -4.9904 permil R(13C) 1.11314e-02 -4.3617 permil - R(14C) 1.66635e-13 14.171 pmc + R(14C) 1.66636e-13 14.171 pmc R(18O) H2O(l) 1.99519e-03 -4.9919 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9919 permil R(13C) CO2(aq) 1.10518e-02 -11.487 permil - R(14C) CO2(aq) 1.64256e-13 13.969 pmc + R(14C) CO2(aq) 1.64257e-13 13.969 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9919 permil R(13C) HCO3- 1.11479e-02 -2.8871 permil - R(14C) HCO3- 1.67127e-13 14.213 pmc + R(14C) HCO3- 1.67128e-13 14.213 pmc R(18O) CO3-2 1.99519e-03 -4.9919 permil R(13C) CO3-2 1.11319e-02 -4.318 permil - R(14C) CO3-2 1.66647e-13 14.172 pmc + R(14C) CO3-2 1.66648e-13 14.172 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11700e-02 -0.91214 permil - R(14C) Calcite 1.67789e-13 14.269 pmc + R(14C) Calcite 1.67791e-13 14.269 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38852,12 +38842,12 @@ Calcite 1.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.251e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5861e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38877,14 +38867,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.324 Adjusted to redox equilibrium + pe = 11.215 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -38899,13 +38889,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.102 -125.101 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.235 -124.234 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -38914,9 +38904,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -38924,23 +38914,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.367e-40 - H2 1.683e-40 1.686e-40 -39.774 -39.773 0.001 (0) -O(0) 2.927e-13 - O2 1.458e-13 1.460e-13 -12.836 -12.836 0.001 (0) - O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) +H(0) 5.547e-40 + H2 2.773e-40 2.778e-40 -39.557 -39.556 0.001 (0) +O(0) 1.078e-13 + O2 5.371e-14 5.380e-14 -13.270 -13.269 0.001 (0) + O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.059 -127.058 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.191 -126.191 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) @@ -38949,56 +38939,56 @@ O(0) 2.927e-13 CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.887 -137.886 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.019 -137.019 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0) CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037 (0) - H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) - H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001 (0) [14C]O[18O] 6.802e-19 6.813e-19 -18.167 -18.167 0.001 (0) [14C]O3-2 4.668e-19 3.270e-19 -18.331 -18.485 -0.155 (0) CaH[14C]O2[18O]+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) - CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001 (0) - H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) + H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) [14C]O2[18O]-2 2.794e-21 1.957e-21 -20.554 -20.708 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.829e-16 - O[18O] 5.817e-16 5.826e-16 -15.235 -15.235 0.001 (0) - [18O]2 5.803e-19 5.812e-19 -18.236 -18.236 0.001 (0) +[18O](0) 2.148e-16 + O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) + [18O]2 2.138e-19 2.142e-19 -18.670 -18.669 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.20 -127.06 -2.86 [13C]H4 + [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -135.03 -137.89 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.95 -18.24 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39012,14 +39002,14 @@ O(0) 2.927e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.24 -125.10 -2.86 CH4 + CH4(g) -121.37 -124.23 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.41 -39.56 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.94 -12.84 -2.89 O2 - O[18O](g) -12.64 -15.54 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39083,23 +39073,23 @@ Calcite 1.91e-02 R(18O) 1.99519e-03 -4.9903 permil R(13C) 1.11321e-02 -4.302 permil - R(14C) 1.63289e-13 13.886 pmc + R(14C) 1.63290e-13 13.887 pmc R(18O) H2O(l) 1.99519e-03 -4.9918 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9918 permil R(13C) CO2(aq) 1.10524e-02 -11.428 permil - R(14C) CO2(aq) 1.60959e-13 13.688 pmc + R(14C) CO2(aq) 1.60960e-13 13.688 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9918 permil R(13C) HCO3- 1.11486e-02 -2.8273 permil - R(14C) HCO3- 1.63771e-13 13.927 pmc + R(14C) HCO3- 1.63772e-13 13.928 pmc R(18O) CO3-2 1.99519e-03 -4.9918 permil R(13C) CO3-2 1.11326e-02 -4.2584 permil - R(14C) CO3-2 1.63302e-13 13.888 pmc + R(14C) CO3-2 1.63303e-13 13.888 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11707e-02 -0.85228 permil - R(14C) Calcite 1.64421e-13 13.983 pmc + R(14C) Calcite 1.64422e-13 13.983 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39109,12 +39099,12 @@ Calcite 1.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6787e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6929e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39134,14 +39124,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.330 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.824e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39156,24 +39146,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.152 -125.151 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39181,81 +39171,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.273e-40 - H2 1.636e-40 1.639e-40 -39.786 -39.785 0.001 (0) -O(0) 3.098e-13 - O2 1.543e-13 1.546e-13 -12.812 -12.811 0.001 (0) - O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) +H(0) 5.153e-40 + H2 2.576e-40 2.581e-40 -39.589 -39.588 0.001 (0) +O(0) 1.250e-13 + O2 6.224e-14 6.234e-14 -13.206 -13.205 0.001 (0) + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.108 -127.107 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.319 -126.319 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.945 -137.944 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.156 -137.155 0.001 (0) [14C](4) 9.536e-16 H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0) CaH[14C]O3+ 1.627e-17 1.492e-17 -16.789 -16.826 -0.037 (0) - H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) - H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001 (0) [14C]O[18O] 6.665e-19 6.676e-19 -18.176 -18.175 0.001 (0) [14C]O3-2 4.574e-19 3.205e-19 -18.340 -18.494 -0.155 (0) CaH[14C]O2[18O]+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) - CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001 (0) + H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) - H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) [14C]O2[18O]-2 2.738e-21 1.918e-21 -20.563 -20.717 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.170e-16 - O[18O] 6.158e-16 6.168e-16 -15.211 -15.210 0.001 (0) - [18O]2 6.143e-19 6.153e-19 -18.212 -18.211 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.489e-16 + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) + [18O]2 2.478e-19 2.482e-19 -18.606 -18.605 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.25 -127.11 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -135.08 -137.94 -2.86 [14C]H4 + [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.31 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39269,14 +39259,14 @@ O(0) 3.098e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39340,23 +39330,23 @@ Calcite 1.96e-02 R(18O) 1.99519e-03 -4.9901 permil R(13C) 1.11327e-02 -4.2447 permil - R(14C) 1.60075e-13 13.613 pmc + R(14C) 1.60076e-13 13.613 pmc R(18O) H2O(l) 1.99519e-03 -4.9916 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9916 permil R(13C) CO2(aq) 1.10531e-02 -11.371 permil - R(14C) CO2(aq) 1.57791e-13 13.419 pmc + R(14C) CO2(aq) 1.57792e-13 13.419 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9916 permil R(13C) HCO3- 1.11492e-02 -2.7699 permil - R(14C) HCO3- 1.60548e-13 13.653 pmc + R(14C) HCO3- 1.60549e-13 13.653 pmc R(18O) CO3-2 1.99519e-03 -4.9916 permil R(13C) CO3-2 1.11332e-02 -4.2011 permil - R(14C) CO3-2 1.60088e-13 13.614 pmc + R(14C) CO3-2 1.60089e-13 13.614 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11713e-02 -0.79477 permil - R(14C) Calcite 1.61185e-13 13.707 pmc + R(14C) Calcite 1.61186e-13 13.708 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39366,12 +39356,12 @@ Calcite 1.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2691e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39391,14 +39381,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.328 Adjusted to redox equilibrium + pe = 11.214 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.128e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39413,14 +39403,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.140 -125.139 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.225 -124.224 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39428,9 +39418,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39438,51 +39428,51 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.295e-40 - H2 1.647e-40 1.650e-40 -39.783 -39.782 0.001 (0) -O(0) 3.057e-13 - O2 1.522e-13 1.525e-13 -12.818 -12.817 0.001 (0) - O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) +H(0) 5.579e-40 + H2 2.790e-40 2.794e-40 -39.554 -39.554 0.001 (0) +O(0) 1.066e-13 + O2 5.309e-14 5.318e-14 -13.275 -13.274 0.001 (0) + O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.096 -127.095 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.181 -126.181 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.942 -137.941 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.027 -137.026 0.001 (0) [14C](4) 9.348e-16 - H[14C]O3- 7.551e-16 6.909e-16 -15.122 -15.161 -0.039 (0) + H[14C]O3- 7.552e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0) CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037 (0) - H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) - H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001 (0) [14C]O[18O] 6.534e-19 6.545e-19 -18.185 -18.184 0.001 (0) [14C]O3-2 4.484e-19 3.142e-19 -18.348 -18.503 -0.155 (0) CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0) + CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + Ca[14C]O2[18O] 5.233e-21 5.241e-21 -20.281 -20.281 0.001 (0) H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) @@ -39490,29 +39480,29 @@ O(0) 3.057e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.086e-16 - O[18O] 6.074e-16 6.084e-16 -15.217 -15.216 0.001 (0) - [18O]2 6.060e-19 6.070e-19 -18.218 -18.217 0.001 (0) +[18O](0) 2.123e-16 + O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) + [18O]2 2.113e-19 2.117e-19 -18.675 -18.674 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -135.08 -137.94 -2.86 [14C]H4 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39526,14 +39516,14 @@ O(0) 3.057e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.36 -124.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39597,23 +39587,23 @@ Calcite 2.01e-02 R(18O) 1.99519e-03 -4.99 permil R(13C) 1.11334e-02 -4.1896 permil - R(14C) 1.56985e-13 13.35 pmc + R(14C) 1.56987e-13 13.35 pmc R(18O) H2O(l) 1.99519e-03 -4.9915 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9915 permil R(13C) CO2(aq) 1.10537e-02 -11.316 permil - R(14C) CO2(aq) 1.54745e-13 13.16 pmc + R(14C) CO2(aq) 1.54746e-13 13.16 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9915 permil R(13C) HCO3- 1.11498e-02 -2.7148 permil - R(14C) HCO3- 1.57449e-13 13.39 pmc + R(14C) HCO3- 1.57450e-13 13.39 pmc R(18O) CO3-2 1.99519e-03 -4.9915 permil R(13C) CO3-2 1.11338e-02 -4.146 permil - R(14C) CO3-2 1.56998e-13 13.351 pmc + R(14C) CO3-2 1.56999e-13 13.351 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11719e-02 -0.73948 permil - R(14C) Calcite 1.58074e-13 13.443 pmc + R(14C) Calcite 1.58075e-13 13.443 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39623,12 +39613,12 @@ Calcite 2.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2752e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5427e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6922e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39648,14 +39638,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.329 Adjusted to redox equilibrium + pe = 11.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39670,24 +39660,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.146 -125.145 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.813 -123.812 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39695,23 +39685,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.283e-40 - H2 1.641e-40 1.644e-40 -39.785 -39.784 0.001 (0) -O(0) 3.079e-13 - O2 1.533e-13 1.536e-13 -12.814 -12.814 0.001 (0) - O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) +H(0) 7.071e-40 + H2 3.535e-40 3.541e-40 -39.452 -39.451 0.001 (0) +O(0) 6.637e-14 + O2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) + O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.103 -127.102 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.770 -125.769 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -39720,56 +39710,56 @@ O(0) 3.079e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.956 -137.956 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.624 -136.623 0.001 (0) [14C](4) 9.168e-16 H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037 (0) - H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) - H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001 (0) [14C]O[18O] 6.408e-19 6.418e-19 -18.193 -18.193 0.001 (0) [14C]O3-2 4.398e-19 3.081e-19 -18.357 -18.511 -0.155 (0) CaH[14C]O2[18O]+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) - CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) - Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001 (0) - H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + Ca[14C]O2[18O] 5.132e-21 5.140e-21 -20.290 -20.289 0.001 (0) H[14C][18O]2O- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) [14C]O2[18O]-2 2.632e-21 1.844e-21 -20.580 -20.734 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.131e-16 - O[18O] 6.119e-16 6.129e-16 -15.213 -15.213 0.001 (0) - [18O]2 6.104e-19 6.114e-19 -18.214 -18.214 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.322e-16 + O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) + [18O]2 1.316e-19 1.318e-19 -18.881 -18.880 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -135.10 -137.96 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39783,14 +39773,14 @@ O(0) 3.079e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -120.95 -123.81 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39854,23 +39844,23 @@ Calcite 2.06e-02 R(18O) 1.99519e-03 -4.9898 permil R(13C) 1.11340e-02 -4.1366 permil - R(14C) 1.54013e-13 13.098 pmc + R(14C) 1.54014e-13 13.098 pmc R(18O) H2O(l) 1.99519e-03 -4.9914 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9914 permil R(13C) CO2(aq) 1.10543e-02 -11.264 permil - R(14C) CO2(aq) 1.51815e-13 12.911 pmc + R(14C) CO2(aq) 1.51816e-13 12.911 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9914 permil R(13C) HCO3- 1.11504e-02 -2.6617 permil - R(14C) HCO3- 1.54468e-13 13.136 pmc + R(14C) HCO3- 1.54469e-13 13.136 pmc R(18O) CO3-2 1.99519e-03 -4.9914 permil R(13C) CO3-2 1.11344e-02 -4.0929 permil - R(14C) CO3-2 1.54025e-13 13.099 pmc + R(14C) CO3-2 1.54026e-13 13.099 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11725e-02 -0.68629 permil - R(14C) Calcite 1.55080e-13 13.188 pmc + R(14C) Calcite 1.55081e-13 13.188 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39880,12 +39870,12 @@ Calcite 2.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6863e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5661e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39905,14 +39895,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.327 Adjusted to redox equilibrium + pe = 11.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39927,14 +39917,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.131 -125.131 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.629 -123.628 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -39942,9 +39932,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -39952,81 +39942,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.311e-40 - H2 1.655e-40 1.658e-40 -39.781 -39.780 0.001 (0) -O(0) 3.027e-13 - O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) +H(0) 7.864e-40 + H2 3.932e-40 3.938e-40 -39.405 -39.405 0.001 (0) +O(0) 5.366e-14 + O2 2.672e-14 2.677e-14 -13.573 -13.572 0.001 (0) + O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.088 -127.087 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.585 -125.584 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.950 -137.949 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.447 -136.447 0.001 (0) [14C](4) 8.994e-16 - H[14C]O3- 7.265e-16 6.647e-16 -15.139 -15.177 -0.039 (0) + H[14C]O3- 7.266e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0) CaH[14C]O3+ 1.534e-17 1.407e-17 -16.814 -16.852 -0.037 (0) - H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) - H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001 (0) [14C]O[18O] 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0) [14C]O3-2 4.315e-19 3.023e-19 -18.365 -18.520 -0.155 (0) CaH[14C]O2[18O]+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) - CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001 (0) + H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) - H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) [14C]O2[18O]-2 2.583e-21 1.809e-21 -20.588 -20.743 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.027e-16 - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) - [18O]2 6.001e-19 6.011e-19 -18.222 -18.221 0.001 (0) +[18O](0) 1.069e-16 + O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) + [18O]2 1.064e-19 1.066e-19 -18.973 -18.972 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -135.09 -137.95 -2.86 [14C]H4 + [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40040,14 +40030,14 @@ O(0) 3.027e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.27 -125.13 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.82 -2.89 O2 - O[18O](g) -12.63 -15.52 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40117,17 +40107,17 @@ Calcite 2.11e-02 R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9912 permil R(13C) CO2(aq) 1.10548e-02 -11.213 permil - R(14C) CO2(aq) 1.48993e-13 12.671 pmc + R(14C) CO2(aq) 1.48994e-13 12.671 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9912 permil R(13C) HCO3- 1.11510e-02 -2.6105 permil - R(14C) HCO3- 1.51597e-13 12.892 pmc + R(14C) HCO3- 1.51598e-13 12.892 pmc R(18O) CO3-2 1.99519e-03 -4.9912 permil R(13C) CO3-2 1.11350e-02 -4.0419 permil - R(14C) CO3-2 1.51162e-13 12.855 pmc + R(14C) CO3-2 1.51163e-13 12.855 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11731e-02 -0.63507 permil - R(14C) Calcite 1.52198e-13 12.943 pmc + R(14C) Calcite 1.52199e-13 12.943 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40137,12 +40127,12 @@ Calcite 2.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.625e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40162,14 +40152,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.318 Adjusted to redox equilibrium + pe = 11.131 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.127e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40184,24 +40174,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.055 -125.054 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.559 -123.559 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40209,50 +40199,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.459e-40 - H2 1.730e-40 1.733e-40 -39.762 -39.761 0.001 (0) -O(0) 2.773e-13 - O2 1.381e-13 1.383e-13 -12.860 -12.859 0.001 (0) - O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) +H(0) 8.183e-40 + H2 4.092e-40 4.098e-40 -39.388 -39.387 0.001 (0) +O(0) 4.955e-14 + O2 2.468e-14 2.472e-14 -13.608 -13.607 0.001 (0) + O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.011 -127.011 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.516 -125.515 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.882 -137.881 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.386 -136.385 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0) CaH[14C]O3+ 1.506e-17 1.381e-17 -16.822 -16.860 -0.037 (0) - H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) - H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001 (0) [14C]O[18O] 6.170e-19 6.180e-19 -18.210 -18.209 0.001 (0) [14C]O3-2 4.234e-19 2.966e-19 -18.373 -18.528 -0.155 (0) CaH[14C]O2[18O]+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) - CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001 (0) H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) @@ -40261,29 +40251,29 @@ O(0) 2.773e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.521e-16 - O[18O] 5.510e-16 5.519e-16 -15.259 -15.258 0.001 (0) - [18O]2 5.497e-19 5.506e-19 -18.260 -18.259 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.867e-17 + O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) + [18O]2 9.824e-20 9.840e-20 -19.008 -19.007 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.15 -127.01 -2.86 [13C]H4 + [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -135.02 -137.88 -2.86 [14C]H4 + [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -15.97 -18.26 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40297,14 +40287,14 @@ O(0) 2.773e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.19 -125.05 -2.86 CH4 + CH4(g) -120.70 -123.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.97 -12.86 -2.89 O2 - O[18O](g) -12.67 -15.56 -2.89 O[18O] + O2(g) -10.71 -13.61 -2.89 O2 + O[18O](g) -13.41 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40368,23 +40358,23 @@ Calcite 2.16e-02 R(18O) 1.99519e-03 -4.9896 permil R(13C) 1.11351e-02 -4.0364 permil - R(14C) 1.48393e-13 12.62 pmc + R(14C) 1.48394e-13 12.62 pmc R(18O) H2O(l) 1.99519e-03 -4.9911 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9911 permil R(13C) CO2(aq) 1.10554e-02 -11.164 permil - R(14C) CO2(aq) 1.46275e-13 12.44 pmc + R(14C) CO2(aq) 1.46276e-13 12.44 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9911 permil R(13C) HCO3- 1.11516e-02 -2.5613 permil - R(14C) HCO3- 1.48831e-13 12.657 pmc + R(14C) HCO3- 1.48832e-13 12.657 pmc R(18O) CO3-2 1.99519e-03 -4.9911 permil R(13C) CO3-2 1.11356e-02 -3.9927 permil - R(14C) CO3-2 1.48404e-13 12.621 pmc + R(14C) CO3-2 1.48405e-13 12.621 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11737e-02 -0.58571 permil - R(14C) Calcite 1.49421e-13 12.707 pmc + R(14C) Calcite 1.49422e-13 12.707 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40394,12 +40384,12 @@ Calcite 2.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2902e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6359e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7165e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40419,14 +40409,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.091 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.823e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40441,13 +40431,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.075 -125.074 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.244 -123.243 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -40456,9 +40446,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40466,23 +40456,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.420e-40 - H2 1.710e-40 1.713e-40 -39.767 -39.766 0.001 (0) -O(0) 2.836e-13 - O2 1.412e-13 1.415e-13 -12.850 -12.849 0.001 (0) - O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) +H(0) 9.814e-40 + H2 4.907e-40 4.915e-40 -39.309 -39.308 0.001 (0) +O(0) 3.445e-14 + O2 1.716e-14 1.719e-14 -13.766 -13.765 0.001 (0) + O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.031 -127.030 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.200 -125.199 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) @@ -40491,56 +40481,56 @@ O(0) 2.836e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.910 -137.909 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.078 -136.078 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) CaH[14C]O3+ 1.478e-17 1.356e-17 -16.830 -16.868 -0.037 (0) - H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) - H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001 (0) [14C]O[18O] 6.057e-19 6.067e-19 -18.218 -18.217 0.001 (0) [14C]O3-2 4.157e-19 2.912e-19 -18.381 -18.536 -0.155 (0) CaH[14C]O2[18O]+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) - CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001 (0) - H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]2O- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) H[14C][18O]O[18O]- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) + H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) [14C]O2[18O]-2 2.488e-21 1.743e-21 -20.604 -20.759 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.648e-16 - O[18O] 5.636e-16 5.646e-16 -15.249 -15.248 0.001 (0) - [18O]2 5.623e-19 5.632e-19 -18.250 -18.249 0.001 (0) +[18O](0) 6.860e-17 + O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) + [18O]2 6.830e-20 6.841e-20 -19.166 -19.165 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -122.34 -125.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40554,14 +40544,14 @@ O(0) 2.836e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.38 -123.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.16 -39.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40625,23 +40615,23 @@ Calcite 2.21e-02 R(18O) 1.99520e-03 -4.9894 permil R(13C) 1.11356e-02 -3.9889 permil - R(14C) 1.45734e-13 12.394 pmc + R(14C) 1.45735e-13 12.394 pmc R(18O) H2O(l) 1.99519e-03 -4.9909 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9909 permil R(13C) CO2(aq) 1.10559e-02 -11.117 permil - R(14C) CO2(aq) 1.43654e-13 12.217 pmc + R(14C) CO2(aq) 1.43655e-13 12.217 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9909 permil R(13C) HCO3- 1.11521e-02 -2.5138 permil - R(14C) HCO3- 1.46164e-13 12.43 pmc + R(14C) HCO3- 1.46165e-13 12.43 pmc R(18O) CO3-2 1.99519e-03 -4.9909 permil R(13C) CO3-2 1.11361e-02 -3.9453 permil - R(14C) CO3-2 1.45745e-13 12.394 pmc + R(14C) CO3-2 1.45746e-13 12.395 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11742e-02 -0.53813 permil - R(14C) Calcite 1.46744e-13 12.479 pmc + R(14C) Calcite 1.46745e-13 12.479 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40651,12 +40641,12 @@ Calcite 2.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7378e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6137e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40676,14 +40666,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.320 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40698,24 +40688,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.071 -125.071 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.651 -123.651 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40723,81 +40713,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.427e-40 - H2 1.713e-40 1.716e-40 -39.766 -39.765 0.001 (0) -O(0) 2.826e-13 - O2 1.407e-13 1.410e-13 -12.852 -12.851 0.001 (0) - O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) +H(0) 7.761e-40 + H2 3.880e-40 3.887e-40 -39.411 -39.410 0.001 (0) +O(0) 5.509e-14 + O2 2.744e-14 2.748e-14 -13.562 -13.561 0.001 (0) + O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.028 -127.027 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.608 -125.607 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.914 -137.913 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.494 -136.493 0.001 (0) [14C](4) 8.511e-16 H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0) CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.876 -0.037 (0) - H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) - H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001 (0) [14C]O[18O] 5.949e-19 5.958e-19 -18.226 -18.225 0.001 (0) [14C]O3-2 4.083e-19 2.860e-19 -18.389 -18.544 -0.155 (0) CaH[14C]O2[18O]+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001 (0) + H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C]O[18O]2- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) H[14C][18O]2O- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) - H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) [14C]O2[18O]-2 2.444e-21 1.712e-21 -20.612 -20.767 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.626e-16 - O[18O] 5.615e-16 5.624e-16 -15.251 -15.250 0.001 (0) - [18O]2 5.602e-19 5.611e-19 -18.252 -18.251 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.097e-16 + O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) + [18O]2 1.092e-19 1.094e-19 -18.962 -18.961 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.17 -127.03 -2.86 [13C]H4 + [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -135.05 -137.91 -2.86 [14C]H4 + [14C]H4(g) -133.63 -136.49 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40811,14 +40801,14 @@ O(0) 2.826e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.79 -123.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40882,23 +40872,23 @@ Calcite 2.26e-02 R(18O) 1.99520e-03 -4.9893 permil R(13C) 1.11361e-02 -3.9432 permil - R(14C) 1.43168e-13 12.175 pmc + R(14C) 1.43169e-13 12.175 pmc R(18O) H2O(l) 1.99519e-03 -4.9908 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9908 permil R(13C) CO2(aq) 1.10564e-02 -11.072 permil - R(14C) CO2(aq) 1.41125e-13 12.002 pmc + R(14C) CO2(aq) 1.41126e-13 12.002 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9908 permil R(13C) HCO3- 1.11526e-02 -2.468 permil - R(14C) HCO3- 1.43591e-13 12.211 pmc + R(14C) HCO3- 1.43592e-13 12.211 pmc R(18O) CO3-2 1.99519e-03 -4.9908 permil R(13C) CO3-2 1.11366e-02 -3.8995 permil - R(14C) CO3-2 1.43179e-13 12.176 pmc + R(14C) CO3-2 1.43180e-13 12.176 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11747e-02 -0.49222 permil - R(14C) Calcite 1.44161e-13 12.26 pmc + R(14C) Calcite 1.44162e-13 12.26 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40908,12 +40898,12 @@ Calcite 2.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7017e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5783e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40933,14 +40923,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.329 Adjusted to redox equilibrium + pe = 11.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40955,14 +40945,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.141 -125.141 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.877 -123.876 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -40970,9 +40960,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -40980,50 +40970,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.292e-40 - H2 1.646e-40 1.649e-40 -39.784 -39.783 0.001 (0) -O(0) 3.062e-13 - O2 1.525e-13 1.527e-13 -12.817 -12.816 0.001 (0) - O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) +H(0) 6.815e-40 + H2 3.407e-40 3.413e-40 -39.468 -39.467 0.001 (0) +O(0) 7.145e-14 + O2 3.558e-14 3.564e-14 -13.449 -13.448 0.001 (0) + O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.098 -127.097 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.834 -125.833 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.992 -137.991 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.728 -136.727 0.001 (0) [14C](4) 8.361e-16 H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0) [14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0) CaH[14C]O3+ 1.426e-17 1.308e-17 -16.846 -16.883 -0.037 (0) - H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) - H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) - Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001 (0) - [14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0) + H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + Ca[14C]O3 7.819e-19 7.831e-19 -18.107 -18.106 0.001 (0) + [14C]O[18O] 5.844e-19 5.854e-19 -18.233 -18.233 0.001 (0) [14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0) CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) - CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001 (0) H[14C]O[18O]2- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) H[14C][18O]2O- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) @@ -41032,29 +41022,29 @@ O(0) 3.062e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.097e-16 - O[18O] 6.085e-16 6.095e-16 -15.216 -15.215 0.001 (0) - [18O]2 6.070e-19 6.080e-19 -18.217 -18.216 0.001 (0) +[18O](0) 1.423e-16 + O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) + [18O]2 1.416e-19 1.419e-19 -18.849 -18.848 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.24 -127.10 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -135.13 -137.99 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41068,14 +41058,14 @@ O(0) 3.062e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.28 -125.14 -2.86 CH4 + CH4(g) -121.02 -123.88 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.82 -2.89 O2 - O[18O](g) -12.62 -15.52 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41139,23 +41129,23 @@ Calcite 2.31e-02 R(18O) 1.99520e-03 -4.9891 permil R(13C) 1.11366e-02 -3.899 permil - R(14C) 1.40692e-13 11.965 pmc + R(14C) 1.40693e-13 11.965 pmc R(18O) H2O(l) 1.99519e-03 -4.9907 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9907 permil R(13C) CO2(aq) 1.10569e-02 -11.028 permil - R(14C) CO2(aq) 1.38684e-13 11.794 pmc + R(14C) CO2(aq) 1.38685e-13 11.794 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9907 permil R(13C) HCO3- 1.11531e-02 -2.4237 permil - R(14C) HCO3- 1.41107e-13 12 pmc + R(14C) HCO3- 1.41108e-13 12 pmc R(18O) CO3-2 1.99519e-03 -4.9907 permil R(13C) CO3-2 1.11371e-02 -3.8554 permil - R(14C) CO3-2 1.40703e-13 11.966 pmc + R(14C) CO3-2 1.40704e-13 11.966 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11752e-02 -0.44789 permil - R(14C) Calcite 1.41667e-13 12.048 pmc + R(14C) Calcite 1.41668e-13 12.048 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41165,12 +41155,12 @@ Calcite 2.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2797e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7417e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41190,14 +41180,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.327 Adjusted to redox equilibrium + pe = 11.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41212,24 +41202,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.131 -125.130 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.831 -123.830 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41237,23 +41227,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.311e-40 - H2 1.656e-40 1.658e-40 -39.781 -39.780 0.001 (0) -O(0) 3.027e-13 - O2 1.507e-13 1.510e-13 -12.822 -12.821 0.001 (0) - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) +H(0) 6.998e-40 + H2 3.499e-40 3.505e-40 -39.456 -39.455 0.001 (0) +O(0) 6.776e-14 + O2 3.375e-14 3.380e-14 -13.472 -13.471 0.001 (0) + O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.087 -127.087 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.788 -125.787 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) @@ -41262,56 +41252,56 @@ O(0) 3.027e-13 CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.989 -137.988 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.689 -136.688 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037 (0) - H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) - H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001 (0) [14C]O[18O] 5.743e-19 5.752e-19 -18.241 -18.240 0.001 (0) [14C]O3-2 3.941e-19 2.761e-19 -18.404 -18.559 -0.155 (0) CaH[14C]O2[18O]+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) - CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001 (0) - H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) + H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) [14C]O2[18O]-2 2.359e-21 1.653e-21 -20.627 -20.782 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.027e-16 - O[18O] 6.015e-16 6.025e-16 -15.221 -15.220 0.001 (0) - [18O]2 6.000e-19 6.010e-19 -18.222 -18.221 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.349e-16 + O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) + [18O]2 1.343e-19 1.346e-19 -18.872 -18.871 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.23 -127.09 -2.86 [13C]H4 + [13C]H4(g) -122.93 -125.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -135.13 -137.99 -2.86 [14C]H4 + [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -15.93 -18.22 -2.29 [18O]2 + [18O]2(g) -16.58 -18.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41325,14 +41315,14 @@ O(0) 3.027e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.27 -125.13 -2.86 CH4 + CH4(g) -120.97 -123.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.82 -2.89 O2 - O[18O](g) -12.63 -15.52 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41396,7 +41386,7 @@ Calcite 2.36e-02 R(18O) 1.99520e-03 -4.989 permil R(13C) 1.11371e-02 -3.8563 permil - R(14C) 1.38299e-13 11.761 pmc + R(14C) 1.38300e-13 11.761 pmc R(18O) H2O(l) 1.99519e-03 -4.9905 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.017 permil @@ -41406,13 +41396,13 @@ Calcite 2.36e-02 R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9905 permil R(13C) HCO3- 1.11536e-02 -2.381 permil - R(14C) HCO3- 1.38708e-13 11.796 pmc + R(14C) HCO3- 1.38709e-13 11.796 pmc R(18O) CO3-2 1.99519e-03 -4.9905 permil R(13C) CO3-2 1.11376e-02 -3.8127 permil - R(14C) CO3-2 1.38310e-13 11.762 pmc + R(14C) CO3-2 1.38311e-13 11.762 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11757e-02 -0.40507 permil - R(14C) Calcite 1.39258e-13 11.843 pmc + R(14C) Calcite 1.39259e-13 11.843 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41422,12 +41412,12 @@ Calcite 2.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41447,14 +41437,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.326 Adjusted to redox equilibrium + pe = 11.180 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41469,14 +41459,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.120 -125.119 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.954 -123.953 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -41484,9 +41474,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41494,81 +41484,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.333e-40 - H2 1.667e-40 1.669e-40 -39.778 -39.777 0.001 (0) -O(0) 2.987e-13 - O2 1.487e-13 1.490e-13 -12.828 -12.827 0.001 (0) - O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) +H(0) 6.520e-40 + H2 3.260e-40 3.265e-40 -39.487 -39.486 0.001 (0) +O(0) 7.806e-14 + O2 3.887e-14 3.894e-14 -13.410 -13.410 0.001 (0) + O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.076 -127.075 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.910 -125.910 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.985 -137.984 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.819 -136.819 0.001 (0) [14C](4) 8.077e-16 H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0) CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037 (0) - H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) - H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001 (0) [14C]O[18O] 5.645e-19 5.654e-19 -18.248 -18.248 0.001 (0) [14C]O3-2 3.874e-19 2.714e-19 -18.412 -18.566 -0.155 (0) CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) - CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001 (0) + H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) - H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) [14C]O2[18O]-2 2.319e-21 1.625e-21 -20.635 -20.789 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.947e-16 - O[18O] 5.935e-16 5.945e-16 -15.227 -15.226 0.001 (0) - [18O]2 5.921e-19 5.931e-19 -18.228 -18.227 0.001 (0) +[18O](0) 1.554e-16 + O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) + [18O]2 1.547e-19 1.550e-19 -18.810 -18.810 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.22 -127.08 -2.86 [13C]H4 + [13C]H4(g) -123.05 -125.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -135.12 -137.98 -2.86 [14C]H4 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.94 -18.23 -2.29 [18O]2 + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41582,14 +41572,14 @@ O(0) 2.987e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.26 -125.12 -2.86 CH4 + CH4(g) -121.09 -123.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.63 -39.78 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.93 -12.83 -2.89 O2 - O[18O](g) -12.63 -15.53 -2.89 O[18O] + O2(g) -10.52 -13.41 -2.89 O2 + O[18O](g) -13.22 -16.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41653,17 +41643,17 @@ Calcite 2.41e-02 R(18O) 1.99520e-03 -4.9889 permil R(13C) 1.11375e-02 -3.8151 permil - R(14C) 1.35987e-13 11.565 pmc + R(14C) 1.35988e-13 11.565 pmc R(18O) H2O(l) 1.99519e-03 -4.9904 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9904 permil R(13C) CO2(aq) 1.10578e-02 -10.944 permil - R(14C) CO2(aq) 1.34046e-13 11.4 pmc + R(14C) CO2(aq) 1.34047e-13 11.4 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9904 permil R(13C) HCO3- 1.11540e-02 -2.3397 permil - R(14C) HCO3- 1.36389e-13 11.599 pmc + R(14C) HCO3- 1.36390e-13 11.599 pmc R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11380e-02 -3.7714 permil R(14C) CO3-2 1.35998e-13 11.566 pmc @@ -41679,12 +41669,12 @@ Calcite 2.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5804e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41704,14 +41694,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.321 Adjusted to redox equilibrium + pe = 11.119 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41726,24 +41716,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.082 -125.081 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.462 -123.462 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -41751,50 +41741,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.406e-40 - H2 1.703e-40 1.706e-40 -39.769 -39.768 0.001 (0) -O(0) 2.860e-13 - O2 1.424e-13 1.426e-13 -12.846 -12.846 0.001 (0) - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) +H(0) 8.653e-40 + H2 4.326e-40 4.333e-40 -39.364 -39.363 0.001 (0) +O(0) 4.432e-14 + O2 2.207e-14 2.211e-14 -13.656 -13.655 0.001 (0) + O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.038 -127.037 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.419 -125.418 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.955 -137.954 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.335 -136.335 0.001 (0) [14C](4) 7.942e-16 H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0) CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.906 -0.037 (0) - H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) - H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001 (0) [14C]O[18O] 5.551e-19 5.560e-19 -18.256 -18.255 0.001 (0) [14C]O3-2 3.810e-19 2.669e-19 -18.419 -18.574 -0.155 (0) CaH[14C]O2[18O]+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) - CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001 (0) H[14C]O[18O]2- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) H[14C][18O]2O- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) @@ -41803,29 +41793,29 @@ O(0) 2.860e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.694e-16 - O[18O] 5.683e-16 5.692e-16 -15.245 -15.245 0.001 (0) - [18O]2 5.669e-19 5.678e-19 -18.246 -18.246 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.826e-17 + O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) + [18O]2 8.787e-20 8.802e-20 -19.056 -19.055 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.18 -127.04 -2.86 [13C]H4 + [13C]H4(g) -122.56 -125.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -135.09 -137.95 -2.86 [14C]H4 + [14C]H4(g) -133.47 -136.33 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41839,14 +41829,14 @@ O(0) 2.860e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.22 -125.08 -2.86 CH4 + CH4(g) -120.60 -123.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.62 -39.77 -3.15 H2 + H2(g) -36.21 -39.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.95 -12.85 -2.89 O2 - O[18O](g) -12.65 -15.55 -2.89 O[18O] + O2(g) -10.76 -13.66 -2.89 O2 + O[18O](g) -13.46 -16.36 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41910,23 +41900,23 @@ Calcite 2.46e-02 R(18O) 1.99520e-03 -4.9887 permil R(13C) 1.11380e-02 -3.7752 permil - R(14C) 1.33751e-13 11.374 pmc + R(14C) 1.33752e-13 11.375 pmc R(18O) H2O(l) 1.99519e-03 -4.9903 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9903 permil R(13C) CO2(aq) 1.10583e-02 -10.905 permil - R(14C) CO2(aq) 1.31842e-13 11.212 pmc + R(14C) CO2(aq) 1.31843e-13 11.212 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9903 permil R(13C) HCO3- 1.11545e-02 -2.2998 permil - R(14C) HCO3- 1.34146e-13 11.408 pmc + R(14C) HCO3- 1.34147e-13 11.408 pmc R(18O) CO3-2 1.99519e-03 -4.9903 permil R(13C) CO3-2 1.11385e-02 -3.7315 permil - R(14C) CO3-2 1.33761e-13 11.375 pmc + R(14C) CO3-2 1.33762e-13 11.375 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11766e-02 -0.32366 permil - R(14C) Calcite 1.34678e-13 11.453 pmc + R(14C) Calcite 1.34679e-13 11.453 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41936,12 +41926,12 @@ Calcite 2.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7435e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41961,14 +41951,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.331 Adjusted to redox equilibrium + pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.822e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41983,13 +41973,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.162 -125.162 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.978 -123.978 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -41998,9 +41988,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42008,23 +41998,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.252e-40 - H2 1.626e-40 1.629e-40 -39.789 -39.788 0.001 (0) -O(0) 3.137e-13 - O2 1.562e-13 1.565e-13 -12.806 -12.805 0.001 (0) - O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) +H(0) 6.429e-40 + H2 3.215e-40 3.220e-40 -39.493 -39.492 0.001 (0) +O(0) 8.028e-14 + O2 3.998e-14 4.004e-14 -13.398 -13.397 0.001 (0) + O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.119 -127.118 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.935 -125.934 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) @@ -42033,56 +42023,56 @@ O(0) 3.137e-13 CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.042 -138.042 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.858 -136.858 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) CaH[14C]O3+ 1.332e-17 1.222e-17 -16.875 -16.913 -0.037 (0) - H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001 (0) [14C]O[18O] 5.459e-19 5.468e-19 -18.263 -18.262 0.001 (0) [14C]O3-2 3.747e-19 2.625e-19 -18.426 -18.581 -0.155 (0) CaH[14C]O2[18O]+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) - CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001 (0) - H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]2O- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) H[14C][18O]O[18O]- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) + H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) [14C]O2[18O]-2 2.243e-21 1.571e-21 -20.649 -20.804 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.247e-16 - O[18O] 6.235e-16 6.245e-16 -15.205 -15.204 0.001 (0) - [18O]2 6.220e-19 6.230e-19 -18.206 -18.206 0.001 (0) +[18O](0) 1.598e-16 + O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) + [18O]2 1.591e-19 1.594e-19 -18.798 -18.797 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.26 -127.12 -2.86 [13C]H4 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -135.18 -138.04 -2.86 [14C]H4 + [14C]H4(g) -134.00 -136.86 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42096,14 +42086,14 @@ O(0) 3.137e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.30 -125.16 -2.86 CH4 + CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.91 -12.81 -2.89 O2 - O[18O](g) -12.61 -15.51 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42167,23 +42157,23 @@ Calcite 2.51e-02 R(18O) 1.99520e-03 -4.9886 permil R(13C) 1.11384e-02 -3.7366 permil - R(14C) 1.31587e-13 11.19 pmc + R(14C) 1.31588e-13 11.19 pmc R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10587e-02 -10.866 permil - R(14C) CO2(aq) 1.29709e-13 11.031 pmc + R(14C) CO2(aq) 1.29710e-13 11.031 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9901 permil R(13C) HCO3- 1.11549e-02 -2.2611 permil - R(14C) HCO3- 1.31975e-13 11.223 pmc + R(14C) HCO3- 1.31976e-13 11.224 pmc R(18O) CO3-2 1.99519e-03 -4.9901 permil R(13C) CO3-2 1.11389e-02 -3.6929 permil - R(14C) CO3-2 1.31597e-13 11.191 pmc + R(14C) CO3-2 1.31598e-13 11.191 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11770e-02 -0.28493 permil - R(14C) Calcite 1.32499e-13 11.268 pmc + R(14C) Calcite 1.32500e-13 11.268 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42193,12 +42183,12 @@ Calcite 2.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6366e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6487e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42218,14 +42208,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.330 Adjusted to redox equilibrium + pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42240,24 +42230,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.154 -125.154 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.079 -124.079 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42265,81 +42255,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.267e-40 - H2 1.634e-40 1.636e-40 -39.787 -39.786 0.001 (0) -O(0) 3.108e-13 - O2 1.548e-13 1.551e-13 -12.810 -12.810 0.001 (0) - O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) +H(0) 6.067e-40 + H2 3.033e-40 3.038e-40 -39.518 -39.517 0.001 (0) +O(0) 9.016e-14 + O2 4.490e-14 4.498e-14 -13.348 -13.347 0.001 (0) + O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.111 -127.110 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.036 -126.035 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.041 -138.041 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.966 -136.966 0.001 (0) [14C](4) 7.685e-16 H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) CaH[14C]O3+ 1.311e-17 1.202e-17 -16.882 -16.920 -0.037 (0) - H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) - H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001 (0) [14C]O[18O] 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0) [14C]O3-2 3.686e-19 2.582e-19 -18.433 -18.588 -0.155 (0) CaH[14C]O2[18O]+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) - CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001 (0) + H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) - H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) [14C]O2[18O]-2 2.206e-21 1.546e-21 -20.656 -20.811 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.189e-16 - O[18O] 6.177e-16 6.187e-16 -15.209 -15.209 0.001 (0) - [18O]2 6.162e-19 6.172e-19 -18.210 -18.210 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.795e-16 + O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) + [18O]2 1.787e-19 1.790e-19 -18.748 -18.747 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.25 -127.11 -2.86 [13C]H4 + [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -135.18 -138.04 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -15.92 -18.21 -2.29 [18O]2 + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42353,14 +42343,14 @@ O(0) 3.108e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.29 -125.15 -2.86 CH4 + CH4(g) -121.22 -124.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.64 -39.79 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.92 -12.81 -2.89 O2 - O[18O](g) -12.62 -15.51 -2.89 O[18O] + O2(g) -10.45 -13.35 -2.89 O2 + O[18O](g) -13.15 -16.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42424,7 +42414,7 @@ Calcite 2.56e-02 R(18O) 1.99520e-03 -4.9885 permil R(13C) 1.11388e-02 -3.6992 permil - R(14C) 1.29492e-13 11.012 pmc + R(14C) 1.29493e-13 11.012 pmc R(18O) H2O(l) 1.99519e-03 -4.99 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil @@ -42434,13 +42424,13 @@ Calcite 2.56e-02 R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.99 permil R(13C) HCO3- 1.11553e-02 -2.2237 permil - R(14C) HCO3- 1.29874e-13 11.045 pmc + R(14C) HCO3- 1.29875e-13 11.045 pmc R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11393e-02 -3.6556 permil - R(14C) CO3-2 1.29502e-13 11.013 pmc + R(14C) CO3-2 1.29503e-13 11.013 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11774e-02 -0.24743 permil - R(14C) Calcite 1.30389e-13 11.089 pmc + R(14C) Calcite 1.30390e-13 11.089 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42450,12 +42440,12 @@ Calcite 2.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7139e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7258e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42475,14 +42465,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.338 Adjusted to redox equilibrium + pe = 11.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42497,14 +42487,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.218 -125.218 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.103 -124.102 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -42512,9 +42502,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42522,50 +42512,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.149e-40 - H2 1.575e-40 1.577e-40 -39.803 -39.802 0.001 (0) -O(0) 3.346e-13 - O2 1.666e-13 1.669e-13 -12.778 -12.778 0.001 (0) - O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) +H(0) 5.985e-40 + H2 2.992e-40 2.997e-40 -39.524 -39.523 0.001 (0) +O(0) 9.265e-14 + O2 4.614e-14 4.622e-14 -13.336 -13.335 0.001 (0) + O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.174 -127.174 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.059 -126.058 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.112 -138.112 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.997 -136.996 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) CaH[14C]O3+ 1.290e-17 1.183e-17 -16.889 -16.927 -0.037 (0) - H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) - H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001 (0) [14C]O[18O] 5.286e-19 5.294e-19 -18.277 -18.276 0.001 (0) [14C]O3-2 3.628e-19 2.541e-19 -18.440 -18.595 -0.155 (0) CaH[14C]O2[18O]+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) - CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) H[14C]O[18O]2- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) H[14C][18O]2O- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) @@ -42574,29 +42564,29 @@ O(0) 3.346e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.662e-16 - O[18O] 6.649e-16 6.660e-16 -15.177 -15.177 0.001 (0) - [18O]2 6.633e-19 6.644e-19 -18.178 -18.178 0.001 (0) +[18O](0) 1.845e-16 + O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) + [18O]2 1.837e-19 1.840e-19 -18.736 -18.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.31 -127.17 -2.86 [13C]H4 + [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -135.25 -138.11 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.89 -18.18 -2.29 [18O]2 + [18O]2(g) -16.44 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42610,14 +42600,14 @@ O(0) 3.346e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.36 -125.22 -2.86 CH4 + CH4(g) -121.24 -124.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.65 -39.80 -3.15 H2 + H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.89 -12.78 -2.89 O2 - O[18O](g) -12.59 -15.48 -2.89 O[18O] + O2(g) -10.44 -13.34 -2.89 O2 + O[18O](g) -13.14 -16.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42681,23 +42671,23 @@ Calcite 2.61e-02 R(18O) 1.99520e-03 -4.9883 permil R(13C) 1.11392e-02 -3.663 permil - R(14C) 1.27462e-13 10.84 pmc + R(14C) 1.27463e-13 10.84 pmc R(18O) H2O(l) 1.99519e-03 -4.9898 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9898 permil R(13C) CO2(aq) 1.10595e-02 -10.793 permil - R(14C) CO2(aq) 1.25643e-13 10.685 pmc + R(14C) CO2(aq) 1.25644e-13 10.685 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9898 permil R(13C) HCO3- 1.11557e-02 -2.1874 permil - R(14C) HCO3- 1.27839e-13 10.872 pmc + R(14C) HCO3- 1.27840e-13 10.872 pmc R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11397e-02 -3.6194 permil - R(14C) CO3-2 1.27472e-13 10.841 pmc + R(14C) CO3-2 1.27473e-13 10.841 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11778e-02 -0.2111 permil - R(14C) Calcite 1.28346e-13 10.915 pmc + R(14C) Calcite 1.28347e-13 10.915 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42707,12 +42697,12 @@ Calcite 2.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7224e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42732,14 +42722,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.339 Adjusted to redox equilibrium + pe = 11.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42754,24 +42744,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.222 -125.222 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.976 -123.976 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -42779,23 +42769,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.142e-40 - H2 1.571e-40 1.574e-40 -39.804 -39.803 0.001 (0) -O(0) 3.361e-13 - O2 1.674e-13 1.677e-13 -12.776 -12.776 0.001 (0) - O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) +H(0) 6.437e-40 + H2 3.219e-40 3.224e-40 -39.492 -39.492 0.001 (0) +O(0) 8.008e-14 + O2 3.988e-14 3.995e-14 -13.399 -13.399 0.001 (0) + O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.179 -127.178 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.932 -125.932 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) @@ -42804,56 +42794,56 @@ O(0) 3.361e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -138.123 -138.122 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.877 -136.876 0.001 (0) [14C](4) 7.444e-16 H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0) CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037 (0) - H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) - H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001 (0) [14C]O[18O] 5.203e-19 5.211e-19 -18.284 -18.283 0.001 (0) [14C]O3-2 3.571e-19 2.501e-19 -18.447 -18.602 -0.155 (0) CaH[14C]O2[18O]+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) - CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001 (0) - H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]2O- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) H[14C][18O]O[18O]- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) + H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) [14C]O2[18O]-2 2.137e-21 1.497e-21 -20.670 -20.825 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.693e-16 - O[18O] 6.680e-16 6.691e-16 -15.175 -15.175 0.001 (0) - [18O]2 6.664e-19 6.675e-19 -18.176 -18.176 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.595e-16 + O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) + [18O]2 1.588e-19 1.590e-19 -18.799 -18.799 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.32 -127.18 -2.86 [13C]H4 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -135.26 -138.12 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -15.89 -18.18 -2.29 [18O]2 + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42867,14 +42857,14 @@ O(0) 3.361e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.36 -125.22 -2.86 CH4 + CH4(g) -121.12 -123.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.65 -39.80 -3.15 H2 + H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.88 -12.78 -2.89 O2 - O[18O](g) -12.58 -15.48 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42930,7 +42920,7 @@ Calcite 2.66e-02 Ca[14C]O3(s) 3.30e-15 1.14e-17 1.24e-13 Ca[14C]O2[18O](s) 2.03e-17 7.01e-20 7.65e-16 Ca[14C]O[18O]2(s) 4.17e-20 1.44e-22 1.57e-18 - Ca[14C][18O]3(s) 2.85e-23 9.84e-26 1.07e-21 + Ca[14C][18O]3(s) 2.85e-23 9.85e-26 1.07e-21 --------------------------------Isotope Ratios--------------------------------- @@ -42944,17 +42934,17 @@ Calcite 2.66e-02 R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9897 permil R(13C) CO2(aq) 1.10599e-02 -10.759 permil - R(14C) CO2(aq) 1.23704e-13 10.52 pmc + R(14C) CO2(aq) 1.23705e-13 10.52 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9897 permil R(13C) HCO3- 1.11561e-02 -2.1523 permil - R(14C) HCO3- 1.25866e-13 10.704 pmc + R(14C) HCO3- 1.25867e-13 10.704 pmc R(18O) CO3-2 1.99519e-03 -4.9897 permil R(13C) CO3-2 1.11401e-02 -3.5843 permil - R(14C) CO3-2 1.25505e-13 10.673 pmc + R(14C) CO3-2 1.25506e-13 10.673 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11782e-02 -0.1759 permil - R(14C) Calcite 1.26365e-13 10.746 pmc + R(14C) Calcite 1.26366e-13 10.746 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42964,12 +42954,12 @@ Calcite 2.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7211e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42989,14 +42979,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.319 Adjusted to redox equilibrium + pe = 11.067 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43011,14 +43001,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -125.067 -125.066 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.049 -123.048 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -43026,9 +43016,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43036,81 +43026,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.437e-40 - H2 1.718e-40 1.721e-40 -39.765 -39.764 0.001 (0) -O(0) 2.810e-13 - O2 1.399e-13 1.402e-13 -12.854 -12.853 0.001 (0) - O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) +H(0) 1.098e-39 + H2 5.489e-40 5.498e-40 -39.261 -39.260 0.001 (0) +O(0) 2.754e-14 + O2 1.371e-14 1.374e-14 -13.863 -13.862 0.001 (0) + O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -127.023 -127.022 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.005 -125.005 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.974 -137.973 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.957 -135.956 0.001 (0) [14C](4) 7.329e-16 H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.941 -0.037 (0) - H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0) - [14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0) + [14C]O[18O] 5.123e-19 5.131e-19 -18.291 -18.290 0.001 (0) [14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0) CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) - CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001 (0) + H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C]O[18O]2- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) H[14C][18O]2O- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) - H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) [14C]O2[18O]-2 2.104e-21 1.474e-21 -20.677 -20.831 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.595e-16 - O[18O] 5.584e-16 5.593e-16 -15.253 -15.252 0.001 (0) - [18O]2 5.570e-19 5.579e-19 -18.254 -18.253 0.001 (0) +[18O](0) 5.483e-17 + O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) + [18O]2 5.459e-20 5.468e-20 -19.263 -19.262 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.16 -127.02 -2.86 [13C]H4 + [13C]H4(g) -122.14 -125.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -135.11 -137.97 -2.86 [14C]H4 + [14C]H4(g) -133.10 -135.96 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -15.96 -18.25 -2.29 [18O]2 + [18O]2(g) -16.97 -19.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43124,14 +43114,14 @@ O(0) 2.810e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.21 -125.07 -2.86 CH4 + CH4(g) -120.19 -123.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.61 -39.76 -3.15 H2 + H2(g) -36.11 -39.26 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.96 -12.85 -2.89 O2 - O[18O](g) -12.66 -15.55 -2.89 O[18O] + O2(g) -10.97 -13.86 -2.89 O2 + O[18O](g) -13.67 -16.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43208,10 +43198,10 @@ Calcite 2.71e-02 R(14C) HCO3- 1.23954e-13 10.541 pmc R(18O) CO3-2 1.99519e-03 -4.9896 permil R(13C) CO3-2 1.11405e-02 -3.5503 permil - R(14C) CO3-2 1.23598e-13 10.511 pmc + R(14C) CO3-2 1.23599e-13 10.511 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11786e-02 -0.14176 permil - R(14C) Calcite 1.24445e-13 10.583 pmc + R(14C) Calcite 1.24446e-13 10.583 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43221,12 +43211,12 @@ Calcite 2.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2264e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6704e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5489e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43240,20 +43230,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.506e-05 6.487e-05 - [14C] 7.217e-16 7.196e-16 + [14C] 7.218e-16 7.196e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.303 Adjusted to redox equilibrium + pe = 10.853 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43268,24 +43258,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.937 -124.936 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.334 -121.333 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43293,50 +43283,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.703e-40 - H2 1.852e-40 1.855e-40 -39.732 -39.732 0.001 (0) -O(0) 2.419e-13 - O2 1.205e-13 1.207e-13 -12.919 -12.918 0.001 (0) - O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) +H(0) 2.946e-39 + H2 1.473e-39 1.475e-39 -38.832 -38.831 0.001 (0) +O(0) 3.823e-15 + O2 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) + O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.893 -126.892 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.290 -123.290 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.851 -137.850 0.001 (0) -[14C](4) 7.217e-16 + [14C]H4 0.000e+00 0.000e+00 -134.248 -134.248 0.001 (0) +[14C](4) 7.218e-16 H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0) CaH[14C]O3+ 1.231e-17 1.129e-17 -16.910 -16.947 -0.037 (0) - H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) - H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001 (0) [14C]O[18O] 5.045e-19 5.053e-19 -18.297 -18.296 0.001 (0) [14C]O3-2 3.462e-19 2.425e-19 -18.461 -18.615 -0.155 (0) CaH[14C]O2[18O]+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001 (0) H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) @@ -43345,29 +43335,29 @@ O(0) 2.419e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.817e-16 - O[18O] 4.808e-16 4.816e-16 -15.318 -15.317 0.001 (0) - [18O]2 4.796e-19 4.804e-19 -18.319 -18.318 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.613e-18 + O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) + [18O]2 7.580e-21 7.592e-21 -20.120 -20.120 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.03 -126.89 -2.86 [13C]H4 + [13C]H4(g) -120.43 -123.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.99 -137.85 -2.86 [14C]H4 + [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.03 -18.32 -2.29 [18O]2 + [18O]2(g) -17.83 -20.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43381,14 +43371,14 @@ O(0) 2.419e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.08 -124.94 -2.86 CH4 + CH4(g) -118.47 -121.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 + H2(g) -35.68 -38.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.92 -2.89 O2 - O[18O](g) -12.73 -15.62 -2.89 O[18O] + O2(g) -11.83 -14.72 -2.89 O2 + O[18O](g) -14.53 -17.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43458,17 +43448,17 @@ Calcite 2.76e-02 R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99520e-03 -4.9894 permil R(13C) CO2(aq) 1.10607e-02 -10.692 permil - R(14C) CO2(aq) 1.20001e-13 10.205 pmc + R(14C) CO2(aq) 1.20002e-13 10.205 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9894 permil R(13C) HCO3- 1.11569e-02 -2.0852 permil - R(14C) HCO3- 1.22098e-13 10.383 pmc + R(14C) HCO3- 1.22099e-13 10.384 pmc R(18O) CO3-2 1.99520e-03 -4.9894 permil R(13C) CO3-2 1.11409e-02 -3.5173 permil - R(14C) CO3-2 1.21748e-13 10.354 pmc + R(14C) CO3-2 1.21749e-13 10.354 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11790e-02 -0.10865 permil - R(14C) Calcite 1.22582e-13 10.425 pmc + R(14C) Calcite 1.22583e-13 10.425 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43478,12 +43468,12 @@ Calcite 2.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6396e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43503,14 +43493,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.297 Adjusted to redox equilibrium + pe = 11.471 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.126e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43525,13 +43515,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.886 -124.886 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.284 -126.283 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -43540,9 +43530,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43550,23 +43540,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.812e-40 - H2 1.906e-40 1.909e-40 -39.720 -39.719 0.001 (0) -O(0) 2.283e-13 - O2 1.137e-13 1.139e-13 -12.944 -12.944 0.001 (0) - O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.069 -40.068 0.001 (0) +O(0) 1.141e-12 + O2 5.681e-13 5.691e-13 -12.246 -12.245 0.001 (0) + O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.842 -126.842 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.240 -128.239 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -43575,56 +43565,56 @@ O(0) 2.283e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.807 -137.806 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.204 -139.204 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0) CaH[14C]O3+ 1.213e-17 1.112e-17 -16.916 -16.954 -0.037 (0) - H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) - H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001 (0) [14C]O[18O] 4.969e-19 4.977e-19 -18.304 -18.303 0.001 (0) [14C]O3-2 3.410e-19 2.389e-19 -18.467 -18.622 -0.155 (0) CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) - CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001 (0) - H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) + H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) [14C]O2[18O]-2 2.041e-21 1.430e-21 -20.690 -20.845 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.546e-16 - O[18O] 4.537e-16 4.545e-16 -15.343 -15.342 0.001 (0) - [18O]2 4.526e-19 4.534e-19 -18.344 -18.344 0.001 (0) +[18O](0) 2.272e-15 + O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) + [18O]2 2.262e-18 2.265e-18 -17.646 -17.645 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]H4(g) -125.38 -128.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.95 -137.81 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.05 -18.34 -2.29 [18O]2 + [18O]2(g) -15.35 -17.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43638,14 +43628,14 @@ O(0) 2.283e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.03 -124.89 -2.86 CH4 + CH4(g) -123.42 -126.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.94 -2.89 O2 - O[18O](g) -12.75 -15.64 -2.89 O[18O] + O2(g) -9.35 -12.24 -2.89 O2 + O[18O](g) -12.05 -14.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43709,13 +43699,13 @@ Calcite 2.81e-02 R(18O) 1.99520e-03 -4.9878 permil R(13C) 1.11407e-02 -3.5289 permil - R(14C) 1.19943e-13 10.2 pmc + R(14C) 1.19944e-13 10.2 pmc R(18O) H2O(l) 1.99520e-03 -4.9893 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9893 permil R(13C) CO2(aq) 1.10610e-02 -10.66 permil - R(14C) CO2(aq) 1.18231e-13 10.055 pmc + R(14C) CO2(aq) 1.18232e-13 10.055 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9893 permil R(13C) HCO3- 1.11572e-02 -2.0531 permil @@ -43735,12 +43725,12 @@ Calcite 2.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6709e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43760,14 +43750,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.306 Adjusted to redox equilibrium + pe = 11.472 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43782,24 +43772,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.963 -124.962 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.291 -126.290 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -43807,81 +43797,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.648e-40 - H2 1.824e-40 1.827e-40 -39.739 -39.738 0.001 (0) -O(0) 2.494e-13 - O2 1.242e-13 1.244e-13 -12.906 -12.905 0.001 (0) - O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.071 -40.070 0.001 (0) +O(0) 1.150e-12 + O2 5.728e-13 5.738e-13 -12.242 -12.241 0.001 (0) + O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.919 -126.918 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.247 -128.246 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.890 -137.890 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.218 -139.217 0.001 (0) [14C](4) 7.005e-16 H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0) CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037 (0) - H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) - H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001 (0) [14C]O[18O] 4.896e-19 4.904e-19 -18.310 -18.309 0.001 (0) [14C]O3-2 3.360e-19 2.354e-19 -18.474 -18.628 -0.155 (0) CaH[14C]O2[18O]+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) - CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001 (0) + H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) - H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) [14C]O2[18O]-2 2.011e-21 1.409e-21 -20.697 -20.851 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.966e-16 - O[18O] 4.956e-16 4.964e-16 -15.305 -15.304 0.001 (0) - [18O]2 4.944e-19 4.952e-19 -18.306 -18.305 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.290e-15 + O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) + [18O]2 2.280e-18 2.284e-18 -17.642 -17.641 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.06 -126.92 -2.86 [13C]H4 + [13C]H4(g) -125.39 -128.25 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -135.03 -137.89 -2.86 [14C]H4 + [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.01 -18.31 -2.29 [18O]2 + [18O]2(g) -15.35 -17.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43895,14 +43885,14 @@ O(0) 2.494e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.10 -124.96 -2.86 CH4 + CH4(g) -123.43 -126.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.59 -39.74 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.01 -12.91 -2.89 O2 - O[18O](g) -12.71 -15.61 -2.89 O[18O] + O2(g) -9.35 -12.24 -2.89 O2 + O[18O](g) -12.05 -14.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43966,23 +43956,23 @@ Calcite 2.86e-02 R(18O) 1.99520e-03 -4.9876 permil R(13C) 1.11411e-02 -3.4978 permil - R(14C) 1.18200e-13 10.052 pmc + R(14C) 1.18201e-13 10.052 pmc R(18O) H2O(l) 1.99520e-03 -4.9891 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9891 permil R(13C) CO2(aq) 1.10614e-02 -10.629 permil - R(14C) CO2(aq) 1.16513e-13 9.9085 pmc + R(14C) CO2(aq) 1.16514e-13 9.9086 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9891 permil R(13C) HCO3- 1.11576e-02 -2.022 permil - R(14C) HCO3- 1.18549e-13 10.082 pmc + R(14C) HCO3- 1.18550e-13 10.082 pmc R(18O) CO3-2 1.99520e-03 -4.9891 permil R(13C) CO3-2 1.11416e-02 -3.4541 permil - R(14C) CO3-2 1.18209e-13 10.053 pmc + R(14C) CO3-2 1.18210e-13 10.053 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.11797e-02 -0.045306 permil - R(14C) Calcite 1.19019e-13 10.122 pmc + R(13C) Calcite 1.11797e-02 -0.045305 permil + R(14C) Calcite 1.19020e-13 10.122 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43992,12 +43982,12 @@ Calcite 2.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7006e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6469e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44017,14 +44007,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium + pe = 11.470 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44039,14 +44029,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.835 -124.834 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.270 -126.269 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44054,9 +44044,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44064,50 +44054,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.927e-40 - H2 1.963e-40 1.967e-40 -39.707 -39.706 0.001 (0) -O(0) 2.152e-13 - O2 1.072e-13 1.073e-13 -12.970 -12.969 0.001 (0) - O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.066 -40.065 0.001 (0) +O(0) 1.123e-12 + O2 5.593e-13 5.602e-13 -12.252 -12.252 0.001 (0) + O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.226 -128.225 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.768 -137.768 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.204 -139.203 0.001 (0) [14C](4) 6.903e-16 H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0) CaH[14C]O3+ 1.177e-17 1.080e-17 -16.929 -16.967 -0.037 (0) - H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) - H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) [14C]O[18O] 4.825e-19 4.833e-19 -18.317 -18.316 0.001 (0) [14C]O3-2 3.311e-19 2.320e-19 -18.480 -18.635 -0.155 (0) CaH[14C]O2[18O]+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) - CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001 (0) H[14C]O[18O]2- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) H[14C][18O]2O- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) @@ -44116,29 +44106,29 @@ O(0) 2.152e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.285e-16 - O[18O] 4.276e-16 4.283e-16 -15.369 -15.368 0.001 (0) - [18O]2 4.266e-19 4.273e-19 -18.370 -18.369 0.001 (0) +[18O](0) 2.236e-15 + O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) + [18O]2 2.226e-18 2.230e-18 -17.652 -17.652 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]H4(g) -125.37 -128.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -134.91 -137.77 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + [18O]2(g) -15.36 -17.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44152,14 +44142,14 @@ O(0) 2.152e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 + CH4(g) -123.41 -126.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 + H2(g) -36.92 -40.07 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] + O2(g) -9.36 -12.25 -2.89 O2 + O[18O](g) -12.06 -14.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44223,23 +44213,23 @@ Calcite 2.91e-02 R(18O) 1.99520e-03 -4.9875 permil R(13C) 1.11414e-02 -3.4676 permil - R(14C) 1.16507e-13 9.908 pmc + R(14C) 1.16508e-13 9.9081 pmc R(18O) H2O(l) 1.99520e-03 -4.989 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.989 permil R(13C) CO2(aq) 1.10617e-02 -10.599 permil - R(14C) CO2(aq) 1.14844e-13 9.7666 pmc + R(14C) CO2(aq) 1.14845e-13 9.7667 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.989 permil R(13C) HCO3- 1.11579e-02 -1.9917 permil - R(14C) HCO3- 1.16851e-13 9.9373 pmc + R(14C) HCO3- 1.16852e-13 9.9373 pmc R(18O) CO3-2 1.99520e-03 -4.989 permil R(13C) CO3-2 1.11419e-02 -3.4239 permil - R(14C) CO3-2 1.16516e-13 9.9088 pmc + R(14C) CO3-2 1.16517e-13 9.9088 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.11800e-02 -0.014995 permil - R(14C) Calcite 1.17314e-13 9.9767 pmc + R(13C) Calcite 1.11800e-02 -0.014994 permil + R(14C) Calcite 1.17315e-13 9.9767 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44249,12 +44239,12 @@ Calcite 2.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6968e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44274,14 +44264,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.278 Adjusted to redox equilibrium + pe = 11.468 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44296,24 +44286,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.738 -124.738 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.258 -126.257 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44321,23 +44311,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.151e-40 - H2 2.076e-40 2.079e-40 -39.683 -39.682 0.001 (0) -O(0) 1.925e-13 - O2 9.589e-14 9.604e-14 -13.018 -13.018 0.001 (0) - O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.063 -40.062 0.001 (0) +O(0) 1.107e-12 + O2 5.515e-13 5.524e-13 -12.258 -12.258 0.001 (0) + O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.694 -126.694 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.214 -128.213 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -44346,56 +44336,56 @@ O(0) 1.925e-13 CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.678 -137.677 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.198 -139.197 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037 (0) - H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0) + H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + Ca[14C]O3 6.363e-19 6.373e-19 -18.196 -18.196 0.001 (0) [14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0) [14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0) CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) - CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001 (0) - H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) + H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) [14C]O2[18O]-2 1.954e-21 1.369e-21 -20.709 -20.864 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.834e-16 - O[18O] 3.826e-16 3.833e-16 -15.417 -15.417 0.001 (0) - [18O]2 3.817e-19 3.823e-19 -18.418 -18.418 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.205e-15 + O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) + [18O]2 2.195e-18 2.199e-18 -17.658 -17.658 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]H4(g) -125.35 -128.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -134.82 -137.68 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44409,14 +44399,14 @@ O(0) 1.925e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.88 -124.74 -2.86 CH4 + CH4(g) -123.40 -126.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44486,16 +44476,16 @@ Calcite 2.96e-02 R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9889 permil R(13C) CO2(aq) 1.10620e-02 -10.57 permil - R(14C) CO2(aq) 1.13222e-13 9.6287 pmc + R(14C) CO2(aq) 1.13223e-13 9.6287 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9889 permil R(13C) HCO3- 1.11583e-02 -1.9623 permil - R(14C) HCO3- 1.15201e-13 9.7969 pmc + R(14C) HCO3- 1.15202e-13 9.797 pmc R(18O) CO3-2 1.99520e-03 -4.9889 permil R(13C) CO3-2 1.11422e-02 -3.3946 permil - R(14C) CO3-2 1.14870e-13 9.7688 pmc + R(14C) CO3-2 1.14871e-13 9.7689 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11804e-02 0.014461 permil + R(13C) Calcite 1.11804e-02 0.014462 permil R(14C) Calcite 1.15658e-13 9.8358 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44506,12 +44496,12 @@ Calcite 2.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2553e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6654e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44531,14 +44521,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.274 Adjusted to redox equilibrium + pe = 11.469 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44553,14 +44543,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.701 -124.700 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.263 -126.262 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -44568,9 +44558,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44578,81 +44568,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.241e-40 - H2 2.121e-40 2.124e-40 -39.674 -39.673 0.001 (0) -O(0) 1.845e-13 - O2 9.188e-14 9.203e-14 -13.037 -13.036 0.001 (0) - O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.064 -40.063 0.001 (0) +O(0) 1.114e-12 + O2 5.546e-13 5.555e-13 -12.256 -12.255 0.001 (0) + O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.657 -126.657 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.219 -128.218 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.647 -137.646 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) [14C](4) 6.708e-16 - H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) + H[14C]O3- 5.419e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037 (0) - H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001 (0) [14C]O[18O] 4.688e-19 4.696e-19 -18.329 -18.328 0.001 (0) [14C]O3-2 3.218e-19 2.254e-19 -18.492 -18.647 -0.155 (0) CaH[14C]O2[18O]+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) - CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001 (0) + H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) - H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) [14C]O2[18O]-2 1.926e-21 1.349e-21 -20.715 -20.870 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.674e-16 - O[18O] 3.666e-16 3.672e-16 -15.436 -15.435 0.001 (0) - [18O]2 3.657e-19 3.663e-19 -18.437 -18.436 0.001 (0) +[18O](0) 2.217e-15 + O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) + [18O]2 2.208e-18 2.211e-18 -17.656 -17.655 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44666,14 +44656,14 @@ O(0) 1.845e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -123.40 -126.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] + O2(g) -9.36 -12.26 -2.89 O2 + O[18O](g) -12.06 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44737,7 +44727,7 @@ Calcite 3.01e-02 R(18O) 1.99520e-03 -4.9872 permil R(13C) 1.11421e-02 -3.4097 permil - R(14C) 1.13262e-13 9.632 pmc + R(14C) 1.13263e-13 9.6321 pmc R(18O) H2O(l) 1.99520e-03 -4.9887 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil @@ -44747,13 +44737,13 @@ Calcite 3.01e-02 R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9887 permil R(13C) HCO3- 1.11586e-02 -1.9337 permil - R(14C) HCO3- 1.13597e-13 9.6605 pmc + R(14C) HCO3- 1.13597e-13 9.6606 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11426e-02 -3.366 permil - R(14C) CO3-2 1.13271e-13 9.6328 pmc + R(14C) CO3-2 1.13272e-13 9.6329 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11807e-02 0.043097 permil - R(14C) Calcite 1.14047e-13 9.6988 pmc + R(14C) Calcite 1.14048e-13 9.6989 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44763,12 +44753,12 @@ Calcite 3.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2908e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6476e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44788,14 +44778,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium + pe = 11.467 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44810,24 +44800,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.646 -124.645 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.248 -126.247 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -44835,50 +44825,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.378e-40 - H2 2.189e-40 2.192e-40 -39.660 -39.659 0.001 (0) -O(0) 1.731e-13 - O2 8.623e-14 8.637e-14 -13.064 -13.064 0.001 (0) - O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.060 -40.060 0.001 (0) +O(0) 1.095e-12 + O2 5.454e-13 5.463e-13 -12.263 -12.263 0.001 (0) + O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.602 -126.601 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.204 -128.204 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.598 -137.597 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.200 -139.200 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) CaH[14C]O3+ 1.128e-17 1.035e-17 -16.948 -16.985 -0.037 (0) - H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001 (0) [14C]O[18O] 4.623e-19 4.631e-19 -18.335 -18.334 0.001 (0) [14C]O3-2 3.173e-19 2.223e-19 -18.499 -18.653 -0.155 (0) CaH[14C]O2[18O]+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001 (0) H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) @@ -44887,29 +44877,29 @@ O(0) 1.731e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.448e-16 - O[18O] 3.441e-16 3.447e-16 -15.463 -15.463 0.001 (0) - [18O]2 3.433e-19 3.438e-19 -18.464 -18.464 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.181e-15 + O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) + [18O]2 2.171e-18 2.175e-18 -17.663 -17.663 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 + [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44923,14 +44913,14 @@ O(0) 1.731e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 + CH4(g) -123.39 -126.25 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44994,23 +44984,23 @@ Calcite 3.06e-02 R(18O) 1.99520e-03 -4.9871 permil R(13C) 1.11424e-02 -3.382 permil - R(14C) 1.11706e-13 9.4998 pmc + R(14C) 1.11707e-13 9.4998 pmc R(18O) H2O(l) 1.99520e-03 -4.9886 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9886 permil R(13C) CO2(aq) 1.10626e-02 -10.514 permil - R(14C) CO2(aq) 1.10112e-13 9.3642 pmc + R(14C) CO2(aq) 1.10113e-13 9.3642 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9886 permil R(13C) HCO3- 1.11589e-02 -1.9059 permil - R(14C) HCO3- 1.12036e-13 9.5278 pmc + R(14C) HCO3- 1.12037e-13 9.5279 pmc R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11429e-02 -3.3383 permil - R(14C) CO3-2 1.11715e-13 9.5005 pmc + R(14C) CO3-2 1.11716e-13 9.5005 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11810e-02 0.070946 permil - R(14C) Calcite 1.12481e-13 9.5656 pmc + R(13C) Calcite 1.11810e-02 0.070947 permil + R(14C) Calcite 1.12481e-13 9.5657 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45020,12 +45010,12 @@ Calcite 3.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2807e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7109e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7243e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45045,14 +45035,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.277 Adjusted to redox equilibrium + pe = 11.469 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45067,13 +45057,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.728 -124.728 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.267 -126.267 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -45082,9 +45072,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45092,23 +45082,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.175e-40 - H2 2.087e-40 2.091e-40 -39.680 -39.680 0.001 (0) -O(0) 1.904e-13 - O2 9.481e-14 9.497e-14 -13.023 -13.022 0.001 (0) - O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.065 -40.064 0.001 (0) +O(0) 1.120e-12 + O2 5.575e-13 5.584e-13 -12.254 -12.253 0.001 (0) + O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.685 -126.684 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.223 -128.223 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) @@ -45117,56 +45107,56 @@ O(0) 1.904e-13 CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.687 -137.686 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.225 -139.225 0.001 (0) [14C](4) 6.524e-16 H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0) CaH[14C]O3+ 1.113e-17 1.021e-17 -16.954 -16.991 -0.037 (0) - H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) - H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001 (0) [14C]O[18O] 4.560e-19 4.567e-19 -18.341 -18.340 0.001 (0) [14C]O3-2 3.129e-19 2.192e-19 -18.505 -18.659 -0.155 (0) CaH[14C]O2[18O]+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) - CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001 (0) - H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]2O- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) H[14C][18O]O[18O]- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) + H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) [14C]O2[18O]-2 1.873e-21 1.312e-21 -20.727 -20.882 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.791e-16 - O[18O] 3.783e-16 3.790e-16 -15.422 -15.421 0.001 (0) - [18O]2 3.774e-19 3.780e-19 -18.423 -18.422 0.001 (0) +[18O](0) 2.229e-15 + O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) + [18O]2 2.219e-18 2.223e-18 -17.654 -17.653 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.82 -126.68 -2.86 [13C]H4 + [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -134.83 -137.69 -2.86 [14C]H4 + [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.36 -17.65 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45180,14 +45170,14 @@ O(0) 1.904e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 + CH4(g) -123.41 -126.27 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.36 -12.25 -2.89 O2 + O[18O](g) -12.06 -14.95 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45251,23 +45241,23 @@ Calcite 3.11e-02 R(18O) 1.99520e-03 -4.9869 permil R(13C) 1.11427e-02 -3.355 permil - R(14C) 1.10193e-13 9.371 pmc + R(14C) 1.10194e-13 9.3711 pmc R(18O) H2O(l) 1.99520e-03 -4.9885 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.9885 permil R(13C) CO2(aq) 1.10629e-02 -10.488 permil - R(14C) CO2(aq) 1.08620e-13 9.2373 pmc + R(14C) CO2(aq) 1.08621e-13 9.2374 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9885 permil R(13C) HCO3- 1.11592e-02 -1.8789 permil - R(14C) HCO3- 1.10518e-13 9.3987 pmc + R(14C) HCO3- 1.10519e-13 9.3988 pmc R(18O) CO3-2 1.99520e-03 -4.9885 permil R(13C) CO3-2 1.11432e-02 -3.3113 permil - R(14C) CO3-2 1.10201e-13 9.3718 pmc + R(14C) CO3-2 1.10202e-13 9.3718 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11813e-02 0.098041 permil - R(14C) Calcite 1.10957e-13 9.436 pmc + R(13C) Calcite 1.11813e-02 0.098042 permil + R(14C) Calcite 1.10957e-13 9.4361 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45277,12 +45267,12 @@ Calcite 3.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2308e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.675e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6884e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45302,14 +45292,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.467 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45324,24 +45314,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.625 -124.624 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.245 -126.244 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45349,81 +45339,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.432e-40 - H2 2.216e-40 2.220e-40 -39.654 -39.654 0.001 (0) -O(0) 1.689e-13 - O2 8.412e-14 8.426e-14 -13.075 -13.074 0.001 (0) - O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.059 -40.059 0.001 (0) +O(0) 1.091e-12 + O2 5.432e-13 5.441e-13 -12.265 -12.264 0.001 (0) + O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.581 -126.580 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.201 -128.200 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.589 -137.588 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) [14C](4) 6.435e-16 H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0) CaH[14C]O3+ 1.098e-17 1.007e-17 -16.960 -16.997 -0.037 (0) - H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) - H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001 (0) [14C]O[18O] 4.498e-19 4.505e-19 -18.347 -18.346 0.001 (0) [14C]O3-2 3.087e-19 2.163e-19 -18.510 -18.665 -0.155 (0) CaH[14C]O2[18O]+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) - CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001 (0) + H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) - H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) [14C]O2[18O]-2 1.848e-21 1.294e-21 -20.733 -20.888 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.363e-16 - O[18O] 3.357e-16 3.362e-16 -15.474 -15.473 0.001 (0) - [18O]2 3.349e-19 3.354e-19 -18.475 -18.474 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.172e-15 + O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) + [18O]2 2.162e-18 2.166e-18 -17.665 -17.664 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -134.73 -137.59 -2.86 [14C]H4 + [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -15.37 -17.66 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45437,14 +45427,14 @@ O(0) 1.689e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -123.38 -126.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.91 -40.06 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] + O2(g) -9.37 -12.26 -2.89 O2 + O[18O](g) -12.07 -14.96 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45508,23 +45498,23 @@ Calcite 3.16e-02 R(18O) 1.99520e-03 -4.9868 permil R(13C) 1.11430e-02 -3.3287 permil - R(14C) 1.08720e-13 9.2458 pmc + R(14C) 1.08721e-13 9.2458 pmc R(18O) H2O(l) 1.99520e-03 -4.9883 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9883 permil R(13C) CO2(aq) 1.10632e-02 -10.461 permil - R(14C) CO2(aq) 1.07168e-13 9.1138 pmc + R(14C) CO2(aq) 1.07169e-13 9.1139 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9883 permil R(13C) HCO3- 1.11595e-02 -1.8526 permil - R(14C) HCO3- 1.09041e-13 9.2731 pmc + R(14C) HCO3- 1.09042e-13 9.2731 pmc R(18O) CO3-2 1.99520e-03 -4.9883 permil R(13C) CO3-2 1.11435e-02 -3.285 permil - R(14C) CO3-2 1.08728e-13 9.2465 pmc + R(14C) CO3-2 1.08729e-13 9.2466 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11816e-02 0.12441 permil - R(14C) Calcite 1.09473e-13 9.3099 pmc + R(14C) Calcite 1.09474e-13 9.3099 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45534,12 +45524,12 @@ Calcite 3.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5177e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5287e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45559,14 +45549,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.273 Adjusted to redox equilibrium + pe = 11.464 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45581,14 +45571,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.222 -126.221 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -45596,9 +45586,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45606,50 +45596,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.251e-40 - H2 2.125e-40 2.129e-40 -39.673 -39.672 0.001 (0) -O(0) 1.836e-13 - O2 9.145e-14 9.160e-14 -13.039 -13.038 0.001 (0) - O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.054 -40.053 0.001 (0) +O(0) 1.063e-12 + O2 5.292e-13 5.301e-13 -12.276 -12.276 0.001 (0) + O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.653 -126.653 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.178 -128.177 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.667 -137.666 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.192 -139.191 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0) CaH[14C]O3+ 1.083e-17 9.935e-18 -16.965 -17.003 -0.037 (0) - H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) - H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001 (0) [14C]O[18O] 4.438e-19 4.445e-19 -18.353 -18.352 0.001 (0) [14C]O3-2 3.046e-19 2.134e-19 -18.516 -18.671 -0.155 (0) CaH[14C]O2[18O]+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) - CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001 (0) H[14C]O[18O]2- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) H[14C][18O]2O- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) @@ -45658,29 +45648,29 @@ O(0) 1.836e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.657e-16 - O[18O] 3.649e-16 3.655e-16 -15.438 -15.437 0.001 (0) - [18O]2 3.640e-19 3.646e-19 -18.439 -18.438 0.001 (0) +[18O](0) 2.116e-15 + O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) + [18O]2 2.107e-18 2.110e-18 -17.676 -17.676 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 + [13C]H4(g) -125.32 -128.18 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45694,14 +45684,14 @@ O(0) 1.836e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -123.36 -126.22 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.15 -13.04 -2.89 O2 - O[18O](g) -12.85 -15.74 -2.89 O[18O] + O2(g) -9.38 -12.28 -2.89 O2 + O[18O](g) -12.08 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45765,23 +45755,23 @@ Calcite 3.21e-02 R(18O) 1.99520e-03 -4.9867 permil R(13C) 1.11433e-02 -3.3031 permil - R(14C) 1.07286e-13 9.1238 pmc + R(14C) 1.07287e-13 9.1239 pmc R(18O) H2O(l) 1.99520e-03 -4.9882 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9882 permil R(13C) CO2(aq) 1.10635e-02 -10.436 permil - R(14C) CO2(aq) 1.05755e-13 8.9936 pmc + R(14C) CO2(aq) 1.05755e-13 8.9937 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9882 permil R(13C) HCO3- 1.11598e-02 -1.8269 permil R(14C) HCO3- 1.07603e-13 9.1508 pmc R(18O) CO3-2 1.99520e-03 -4.9882 permil R(13C) CO3-2 1.11438e-02 -3.2594 permil - R(14C) CO3-2 1.07294e-13 9.1245 pmc + R(14C) CO3-2 1.07295e-13 9.1246 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11819e-02 0.15009 permil - R(14C) Calcite 1.08029e-13 9.1871 pmc + R(14C) Calcite 1.08030e-13 9.1871 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45791,12 +45781,12 @@ Calcite 3.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6904e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45816,14 +45806,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.280 Adjusted to redox equilibrium + pe = 11.463 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45838,24 +45828,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.754 -124.753 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.215 -126.214 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -45863,23 +45853,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.115e-40 - H2 2.057e-40 2.061e-40 -39.687 -39.686 0.001 (0) -O(0) 1.960e-13 - O2 9.761e-14 9.777e-14 -13.010 -13.010 0.001 (0) - O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) +O(0) 1.054e-12 + O2 5.248e-13 5.256e-13 -12.280 -12.279 0.001 (0) + O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.710 -126.709 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.171 -128.170 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -45888,56 +45878,56 @@ O(0) 1.960e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.729 -137.729 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.190 -139.190 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0) CaH[14C]O3+ 1.069e-17 9.804e-18 -16.971 -17.009 -0.037 (0) - H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) - H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001 (0) [14C]O[18O] 4.379e-19 4.386e-19 -18.359 -18.358 0.001 (0) [14C]O3-2 3.006e-19 2.106e-19 -18.522 -18.677 -0.155 (0) CaH[14C]O2[18O]+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) - CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001 (0) - H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]2O- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) H[14C][18O]O[18O]- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) + H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) [14C]O2[18O]-2 1.799e-21 1.260e-21 -20.745 -20.900 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.903e-16 - O[18O] 3.895e-16 3.902e-16 -15.409 -15.409 0.001 (0) - [18O]2 3.886e-19 3.892e-19 -18.411 -18.410 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.098e-15 + O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) + [18O]2 2.089e-18 2.092e-18 -17.680 -17.679 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 + [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -134.87 -137.73 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + [18O]2(g) -15.39 -17.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45951,14 +45941,14 @@ O(0) 1.960e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 + CH4(g) -123.35 -126.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] + O2(g) -9.39 -12.28 -2.89 O2 + O[18O](g) -12.09 -14.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46022,23 +46012,23 @@ Calcite 3.26e-02 R(18O) 1.99520e-03 -4.9865 permil R(13C) 1.11435e-02 -3.2782 permil - R(14C) 1.05889e-13 9.005 pmc + R(14C) 1.05890e-13 9.0051 pmc R(18O) H2O(l) 1.99520e-03 -4.988 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.988 permil R(13C) CO2(aq) 1.10638e-02 -10.411 permil - R(14C) CO2(aq) 1.04378e-13 8.8765 pmc + R(14C) CO2(aq) 1.04378e-13 8.8766 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.988 permil R(13C) HCO3- 1.11601e-02 -1.802 permil - R(14C) HCO3- 1.06202e-13 9.0316 pmc + R(14C) HCO3- 1.06202e-13 9.0317 pmc R(18O) CO3-2 1.99520e-03 -4.988 permil R(13C) CO3-2 1.11440e-02 -3.2345 permil - R(14C) CO3-2 1.05897e-13 9.0057 pmc + R(14C) CO3-2 1.05898e-13 9.0058 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11822e-02 0.1751 permil - R(14C) Calcite 1.06623e-13 9.0674 pmc + R(14C) Calcite 1.06624e-13 9.0675 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46048,12 +46038,12 @@ Calcite 3.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5572e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46073,14 +46063,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46095,14 +46085,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.815 -124.814 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.197 -126.196 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -46110,9 +46100,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46120,81 +46110,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.972e-40 - H2 1.986e-40 1.989e-40 -39.702 -39.701 0.001 (0) -O(0) 2.103e-13 - O2 1.048e-13 1.049e-13 -12.980 -12.979 0.001 (0) - O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) +O(0) 1.032e-12 + O2 5.141e-13 5.150e-13 -12.289 -12.288 0.001 (0) + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.771 -126.770 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.153 -128.152 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.796 -137.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.178 -139.178 0.001 (0) [14C](4) 6.184e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0) [14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0) CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0) - H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C][18O]O2- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O2[18O]- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0) [14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0) [14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0) CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) - CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001 (0) + H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C]O[18O]2- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) H[14C][18O]2O- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) - H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) [14C]O2[18O]-2 1.776e-21 1.244e-21 -20.751 -20.905 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.188e-16 - O[18O] 4.180e-16 4.187e-16 -15.379 -15.378 0.001 (0) - [18O]2 4.170e-19 4.177e-19 -18.380 -18.379 0.001 (0) +[18O](0) 2.056e-15 + O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) + [18O]2 2.047e-18 2.050e-18 -17.689 -17.688 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46208,14 +46198,14 @@ O(0) 2.103e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.95 -124.81 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.09 -12.98 -2.89 O2 - O[18O](g) -12.79 -15.68 -2.89 O[18O] + O2(g) -9.40 -12.29 -2.89 O2 + O[18O](g) -12.10 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46279,23 +46269,23 @@ Calcite 3.31e-02 R(18O) 1.99520e-03 -4.9864 permil R(13C) 1.11438e-02 -3.2539 permil - R(14C) 1.04528e-13 8.8893 pmc + R(14C) 1.04529e-13 8.8894 pmc R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9879 permil R(13C) CO2(aq) 1.10641e-02 -10.387 permil - R(14C) CO2(aq) 1.03036e-13 8.7624 pmc + R(14C) CO2(aq) 1.03037e-13 8.7625 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9879 permil R(13C) HCO3- 1.11603e-02 -1.7777 permil - R(14C) HCO3- 1.04837e-13 8.9156 pmc + R(14C) HCO3- 1.04838e-13 8.9156 pmc R(18O) CO3-2 1.99520e-03 -4.9879 permil R(13C) CO3-2 1.11443e-02 -3.2102 permil - R(14C) CO3-2 1.04536e-13 8.89 pmc + R(14C) CO3-2 1.04537e-13 8.89 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11824e-02 0.19946 permil - R(14C) Calcite 1.05253e-13 8.9509 pmc + R(14C) Calcite 1.05253e-13 8.951 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46305,12 +46295,12 @@ Calcite 3.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.263e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46330,14 +46320,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.288 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46352,24 +46342,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.812 -124.811 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.178 -126.177 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46377,50 +46367,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.979e-40 - H2 1.989e-40 1.993e-40 -39.701 -39.701 0.001 (0) -O(0) 2.096e-13 - O2 1.044e-13 1.046e-13 -12.981 -12.981 0.001 (0) - O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.043 -40.042 0.001 (0) +O(0) 1.010e-12 + O2 5.031e-13 5.039e-13 -12.298 -12.298 0.001 (0) + O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.768 -126.768 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.134 -128.133 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.799 -137.798 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.165 -139.164 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) CaH[14C]O3+ 1.041e-17 9.552e-18 -16.982 -17.020 -0.037 (0) - H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001 (0) [14C]O[18O] 4.267e-19 4.274e-19 -18.370 -18.369 0.001 (0) [14C]O3-2 2.928e-19 2.051e-19 -18.533 -18.688 -0.155 (0) CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) - CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001 (0) H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) @@ -46429,29 +46419,29 @@ O(0) 2.096e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.174e-16 - O[18O] 4.166e-16 4.173e-16 -15.380 -15.380 0.001 (0) - [18O]2 4.156e-19 4.163e-19 -18.381 -18.381 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.011e-15 + O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) + [18O]2 2.003e-18 2.006e-18 -17.698 -17.698 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46465,14 +46455,14 @@ O(0) 2.096e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.95 -124.81 -2.86 CH4 + CH4(g) -123.32 -126.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.55 -39.70 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.09 -12.98 -2.89 O2 - O[18O](g) -12.79 -15.68 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46536,23 +46526,23 @@ Calcite 3.36e-02 R(18O) 1.99520e-03 -4.9862 permil R(13C) 1.11441e-02 -3.2302 permil - R(14C) 1.03202e-13 8.7765 pmc + R(14C) 1.03202e-13 8.7766 pmc R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9878 permil R(13C) CO2(aq) 1.10643e-02 -10.364 permil - R(14C) CO2(aq) 1.01729e-13 8.6512 pmc + R(14C) CO2(aq) 1.01730e-13 8.6513 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9878 permil R(13C) HCO3- 1.11606e-02 -1.754 permil - R(14C) HCO3- 1.03507e-13 8.8024 pmc + R(14C) HCO3- 1.03507e-13 8.8025 pmc R(18O) CO3-2 1.99520e-03 -4.9878 permil R(13C) CO3-2 1.11446e-02 -3.1865 permil R(14C) CO3-2 1.03210e-13 8.7772 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11827e-02 0.22321 permil - R(14C) Calcite 1.03917e-13 8.8373 pmc + R(14C) Calcite 1.03918e-13 8.8374 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46562,12 +46552,12 @@ Calcite 3.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.226e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4578e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46587,14 +46577,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.278 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46609,13 +46599,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.733 -124.732 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.174 -126.174 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -46624,9 +46614,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46634,23 +46624,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.165e-40 - H2 2.082e-40 2.086e-40 -39.681 -39.681 0.001 (0) -O(0) 1.913e-13 - O2 9.527e-14 9.543e-14 -13.021 -13.020 0.001 (0) - O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.006e-12 + O2 5.010e-13 5.018e-13 -12.300 -12.299 0.001 (0) + O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.689 -126.688 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.130 -128.130 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -46659,56 +46649,56 @@ O(0) 1.913e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.725 -137.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.167 -139.166 0.001 (0) [14C](4) 6.027e-16 H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) CaH[14C]O3+ 1.028e-17 9.431e-18 -16.988 -17.025 -0.037 (0) - H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) - H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001 (0) [14C]O[18O] 4.212e-19 4.219e-19 -18.375 -18.375 0.001 (0) [14C]O3-2 2.891e-19 2.025e-19 -18.539 -18.693 -0.155 (0) CaH[14C]O2[18O]+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) - CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001 (0) - H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) - [14C]O2[18O]-2 1.730e-21 1.212e-21 -20.762 -20.916 -0.155 (0) + H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) + [14C]O2[18O]-2 1.731e-21 1.212e-21 -20.762 -20.916 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.809e-16 - O[18O] 3.802e-16 3.808e-16 -15.420 -15.419 0.001 (0) - [18O]2 3.793e-19 3.799e-19 -18.421 -18.420 0.001 (0) +[18O](0) 2.003e-15 + O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) + [18O]2 1.994e-18 1.998e-18 -17.700 -17.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46722,14 +46712,14 @@ O(0) 1.913e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46793,23 +46783,23 @@ Calcite 3.41e-02 R(18O) 1.99520e-03 -4.9861 permil R(13C) 1.11443e-02 -3.2072 permil - R(14C) 1.01909e-13 8.6665 pmc + R(14C) 1.01909e-13 8.6666 pmc R(18O) H2O(l) 1.99520e-03 -4.9876 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9876 permil R(13C) CO2(aq) 1.10646e-02 -10.341 permil - R(14C) CO2(aq) 1.00454e-13 8.5428 pmc + R(14C) CO2(aq) 1.00455e-13 8.5429 pmc R(18O) CO2(aq) 2.07916e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9876 permil R(13C) HCO3- 1.11608e-02 -1.7309 permil - R(14C) HCO3- 1.02210e-13 8.6921 pmc + R(14C) HCO3- 1.02210e-13 8.6922 pmc R(18O) CO3-2 1.99520e-03 -4.9876 permil R(13C) CO3-2 1.11448e-02 -3.1635 permil - R(14C) CO3-2 1.01917e-13 8.6672 pmc + R(14C) CO3-2 1.01917e-13 8.6673 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11830e-02 0.24636 permil - R(14C) Calcite 1.02615e-13 8.7266 pmc + R(14C) Calcite 1.02616e-13 8.7267 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46819,12 +46809,12 @@ Calcite 3.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2292e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4329e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46844,14 +46834,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.276 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46866,24 +46856,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.720 -124.719 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.172 -126.171 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -46891,81 +46881,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.196e-40 - H2 2.098e-40 2.102e-40 -39.678 -39.677 0.001 (0) -O(0) 1.884e-13 - O2 9.385e-14 9.400e-14 -13.028 -13.027 0.001 (0) - O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.041 -40.041 0.001 (0) +O(0) 1.003e-12 + O2 4.996e-13 5.005e-13 -12.301 -12.301 0.001 (0) + O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.676 -126.675 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.128 -128.127 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.718 -137.717 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.170 -139.169 0.001 (0) [14C](4) 5.951e-16 H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) [14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) CaH[14C]O3+ 1.015e-17 9.313e-18 -16.993 -17.031 -0.037 (0) - H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) - H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001 (0) [14C]O[18O] 4.160e-19 4.167e-19 -18.381 -18.380 0.001 (0) [14C]O3-2 2.855e-19 2.000e-19 -18.544 -18.699 -0.155 (0) CaH[14C]O2[18O]+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) - CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001 (0) + H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C]O[18O]2- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) H[14C][18O]2O- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) - H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) [14C]O2[18O]-2 1.709e-21 1.197e-21 -20.767 -20.922 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.752e-16 - O[18O] 3.745e-16 3.751e-16 -15.427 -15.426 0.001 (0) - [18O]2 3.736e-19 3.742e-19 -18.428 -18.427 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.998e-15 + O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) + [18O]2 1.989e-18 1.992e-18 -17.701 -17.701 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.81 -126.67 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.14 -18.43 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46979,14 +46969,14 @@ O(0) 1.884e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.86 -124.72 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.03 -2.89 O2 - O[18O](g) -12.83 -15.73 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47056,17 +47046,17 @@ Calcite 3.46e-02 R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9875 permil R(13C) CO2(aq) 1.10648e-02 -10.318 permil - R(14C) CO2(aq) 9.92111e-14 8.4371 pmc + R(14C) CO2(aq) 9.92117e-14 8.4372 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9875 permil R(13C) HCO3- 1.11611e-02 -1.7083 permil R(14C) HCO3- 1.00945e-13 8.5846 pmc R(18O) CO3-2 1.99520e-03 -4.9875 permil R(13C) CO3-2 1.11451e-02 -3.141 permil - R(14C) CO3-2 1.00655e-13 8.5599 pmc + R(14C) CO3-2 1.00656e-13 8.56 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11832e-02 0.26894 permil - R(14C) Calcite 1.01345e-13 8.6186 pmc + R(14C) Calcite 1.01346e-13 8.6187 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47076,12 +47066,12 @@ Calcite 3.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2657e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.577e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7233e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47101,14 +47091,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.282 Adjusted to redox equilibrium + pe = 11.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47123,14 +47113,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.766 -124.765 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.199 -126.198 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47138,9 +47128,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47148,50 +47138,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.086e-40 - H2 2.043e-40 2.046e-40 -39.690 -39.689 0.001 (0) -O(0) 1.988e-13 - O2 9.901e-14 9.917e-14 -13.004 -13.004 0.001 (0) - O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) +O(0) 1.035e-12 + O2 5.155e-13 5.163e-13 -12.288 -12.287 0.001 (0) + O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.722 -126.721 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.155 -128.154 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.769 -137.769 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.203 -139.202 0.001 (0) [14C](4) 5.878e-16 H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0) - [14C]O2 9.879e-17 9.896e-17 -16.005 -16.005 0.001 (0) + [14C]O2 9.880e-17 9.896e-17 -16.005 -16.005 0.001 (0) CaH[14C]O3+ 1.003e-17 9.197e-18 -16.999 -17.036 -0.037 (0) - H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) - H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001 (0) [14C]O[18O] 4.108e-19 4.115e-19 -18.386 -18.386 0.001 (0) [14C]O3-2 2.820e-19 1.975e-19 -18.550 -18.704 -0.155 (0) CaH[14C]O2[18O]+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) - CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001 (0) H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) @@ -47200,29 +47190,29 @@ O(0) 1.988e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.959e-16 - O[18O] 3.951e-16 3.957e-16 -15.403 -15.403 0.001 (0) - [18O]2 3.941e-19 3.948e-19 -18.404 -18.404 0.001 (0) +[18O](0) 2.061e-15 + O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) + [18O]2 2.052e-18 2.055e-18 -17.688 -17.687 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 + [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -134.91 -137.77 -2.86 [14C]H4 + [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + [18O]2(g) -15.40 -17.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47236,14 +47226,14 @@ O(0) 1.988e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.91 -124.77 -2.86 CH4 + CH4(g) -123.34 -126.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.90 -40.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.00 -2.89 O2 - O[18O](g) -12.81 -15.70 -2.89 O[18O] + O2(g) -9.39 -12.29 -2.89 O2 + O[18O](g) -12.09 -14.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47307,23 +47297,23 @@ Calcite 3.51e-02 R(18O) 1.99520e-03 -4.9858 permil R(13C) 1.11448e-02 -3.1627 permil - R(14C) 9.94173e-14 8.4547 pmc + R(14C) 9.94179e-14 8.4547 pmc R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9873 permil R(13C) CO2(aq) 1.10651e-02 -10.297 permil - R(14C) CO2(aq) 9.79984e-14 8.334 pmc + R(14C) CO2(aq) 9.79990e-14 8.334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil R(13C) HCO3- 1.11613e-02 -1.6863 permil - R(14C) HCO3- 9.97109e-14 8.4796 pmc + R(14C) HCO3- 9.97116e-14 8.4797 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11453e-02 -3.119 permil - R(14C) CO3-2 9.94249e-14 8.4553 pmc + R(14C) CO3-2 9.94256e-14 8.4554 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11835e-02 0.29097 permil - R(14C) Calcite 1.00106e-13 8.5133 pmc + R(14C) Calcite 1.00107e-13 8.5133 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47333,12 +47323,12 @@ Calcite 3.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2934e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47358,14 +47348,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.265 Adjusted to redox equilibrium + pe = 11.457 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47380,24 +47370,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.632 -124.632 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.169 -126.168 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47405,23 +47395,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.412e-40 - H2 2.206e-40 2.210e-40 -39.656 -39.656 0.001 (0) -O(0) 1.704e-13 - O2 8.488e-14 8.502e-14 -13.071 -13.070 0.001 (0) - O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.040 -40.040 0.001 (0) +O(0) 9.995e-13 + O2 4.978e-13 4.986e-13 -12.303 -12.302 0.001 (0) + O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.588 -126.588 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.125 -128.124 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) @@ -47430,56 +47420,56 @@ O(0) 1.704e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.641 -137.640 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.178 -139.177 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0) CaH[14C]O3+ 9.904e-18 9.085e-18 -17.004 -17.042 -0.037 (0) - H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) - H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001 (0) [14C]O[18O] 4.058e-19 4.065e-19 -18.392 -18.391 0.001 (0) [14C]O3-2 2.785e-19 1.951e-19 -18.555 -18.710 -0.155 (0) CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) - CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001 (0) - H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) + H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) [14C]O2[18O]-2 1.667e-21 1.168e-21 -20.778 -20.933 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.394e-16 - O[18O] 3.387e-16 3.393e-16 -15.470 -15.469 0.001 (0) - [18O]2 3.379e-19 3.384e-19 -18.471 -18.471 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.990e-15 + O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) + [18O]2 1.981e-18 1.985e-18 -17.703 -17.702 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47493,14 +47483,14 @@ O(0) 1.704e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.77 -124.63 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47564,23 +47554,23 @@ Calcite 3.56e-02 R(18O) 1.99520e-03 -4.9857 permil R(13C) 1.11451e-02 -3.1413 permil - R(14C) 9.82167e-14 8.3526 pmc + R(14C) 9.82173e-14 8.3526 pmc R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9872 permil R(13C) CO2(aq) 1.10653e-02 -10.275 permil - R(14C) CO2(aq) 9.68149e-14 8.2333 pmc + R(14C) CO2(aq) 9.68155e-14 8.2334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9872 permil R(13C) HCO3- 1.11616e-02 -1.6649 permil - R(14C) HCO3- 9.85068e-14 8.3772 pmc + R(14C) HCO3- 9.85074e-14 8.3773 pmc R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11456e-02 -3.0976 permil - R(14C) CO3-2 9.82243e-14 8.3532 pmc + R(14C) CO3-2 9.82249e-14 8.3533 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11837e-02 0.31246 permil - R(14C) Calcite 9.88974e-14 8.4104 pmc + R(14C) Calcite 9.88980e-14 8.4105 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47590,12 +47580,12 @@ Calcite 3.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2893e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.803e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8134e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47615,14 +47605,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.455 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47637,14 +47627,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.605 -124.604 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.152 -126.151 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -47652,9 +47642,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47662,81 +47652,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.483e-40 - H2 2.242e-40 2.245e-40 -39.649 -39.649 0.001 (0) -O(0) 1.651e-13 - O2 8.222e-14 8.235e-14 -13.085 -13.084 0.001 (0) - O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.036 -40.035 0.001 (0) +O(0) 9.800e-13 + O2 4.881e-13 4.889e-13 -12.312 -12.311 0.001 (0) + O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.561 -126.560 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.108 -128.107 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.619 -137.618 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.166 -139.165 0.001 (0) [14C](4) 5.736e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0) CaH[14C]O3+ 9.784e-18 8.975e-18 -17.009 -17.047 -0.037 (0) - H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) - H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001 (0) [14C]O[18O] 4.009e-19 4.016e-19 -18.397 -18.396 0.001 (0) [14C]O3-2 2.751e-19 1.928e-19 -18.560 -18.715 -0.155 (0) CaH[14C]O2[18O]+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) - CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001 (0) + H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) - H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) [14C]O2[18O]-2 1.647e-21 1.154e-21 -20.783 -20.938 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.287e-16 - O[18O] 3.281e-16 3.286e-16 -15.484 -15.483 0.001 (0) - [18O]2 3.273e-19 3.278e-19 -18.485 -18.484 0.001 (0) +[18O](0) 1.951e-15 + O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) + [18O]2 1.943e-18 1.946e-18 -17.712 -17.711 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.76 -137.62 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47750,14 +47740,14 @@ O(0) 1.651e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.74 -124.60 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47821,23 +47811,23 @@ Calcite 3.61e-02 R(18O) 1.99520e-03 -4.9856 permil R(13C) 1.11453e-02 -3.1204 permil - R(14C) 9.70448e-14 8.2529 pmc + R(14C) 9.70454e-14 8.2529 pmc R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9871 permil R(13C) CO2(aq) 1.10656e-02 -10.255 permil - R(14C) CO2(aq) 9.56597e-14 8.1351 pmc + R(14C) CO2(aq) 9.56603e-14 8.1352 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9871 permil R(13C) HCO3- 1.11618e-02 -1.644 permil - R(14C) HCO3- 9.73314e-14 8.2773 pmc + R(14C) HCO3- 9.73320e-14 8.2773 pmc R(18O) CO3-2 1.99520e-03 -4.9871 permil R(13C) CO3-2 1.11458e-02 -3.0767 permil - R(14C) CO3-2 9.70523e-14 8.2535 pmc + R(14C) CO3-2 9.70529e-14 8.2536 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11839e-02 0.33345 permil - R(14C) Calcite 9.77174e-14 8.3101 pmc + R(14C) Calcite 9.77180e-14 8.3101 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47847,12 +47837,12 @@ Calcite 3.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7241e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47872,14 +47862,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47894,24 +47884,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.651 -124.650 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.141 -126.140 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -47919,50 +47909,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.366e-40 - H2 2.183e-40 2.187e-40 -39.661 -39.660 0.001 (0) -O(0) 1.740e-13 - O2 8.668e-14 8.682e-14 -13.062 -13.061 0.001 (0) - O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.033 0.001 (0) +O(0) 9.677e-13 + O2 4.819e-13 4.827e-13 -12.317 -12.316 0.001 (0) + O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.607 -126.606 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.097 -128.096 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.670 -137.669 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.160 -139.159 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) - [14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0) + [14C]O2 9.526e-17 9.542e-17 -16.021 -16.020 0.001 (0) CaH[14C]O3+ 9.667e-18 8.868e-18 -17.015 -17.052 -0.037 (0) - H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) - H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001 (0) [14C]O[18O] 3.961e-19 3.968e-19 -18.402 -18.401 0.001 (0) [14C]O3-2 2.719e-19 1.905e-19 -18.566 -18.720 -0.155 (0) CaH[14C]O2[18O]+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001 (0) H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) @@ -47971,29 +47961,29 @@ O(0) 1.740e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.466e-16 - O[18O] 3.459e-16 3.464e-16 -15.461 -15.460 0.001 (0) - [18O]2 3.450e-19 3.456e-19 -18.462 -18.461 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.927e-15 + O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) + [18O]2 1.918e-18 1.922e-18 -17.717 -17.716 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48007,14 +47997,14 @@ O(0) 1.740e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48078,23 +48068,23 @@ Calcite 3.66e-02 R(18O) 1.99520e-03 -4.9854 permil R(13C) 1.11455e-02 -3.1 permil - R(14C) 9.59005e-14 8.1556 pmc + R(14C) 9.59011e-14 8.1556 pmc R(18O) H2O(l) 1.99520e-03 -4.9869 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9869 permil R(13C) CO2(aq) 1.10658e-02 -10.234 permil - R(14C) CO2(aq) 9.45318e-14 8.0392 pmc + R(14C) CO2(aq) 9.45324e-14 8.0392 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9869 permil R(13C) HCO3- 1.11620e-02 -1.6235 permil - R(14C) HCO3- 9.61838e-14 8.1797 pmc + R(14C) HCO3- 9.61844e-14 8.1797 pmc R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11460e-02 -3.0563 permil - R(14C) CO3-2 9.59079e-14 8.1562 pmc + R(14C) CO3-2 9.59085e-14 8.1563 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11842e-02 0.35394 permil - R(14C) Calcite 9.65651e-14 8.2121 pmc + R(14C) Calcite 9.65658e-14 8.2122 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48104,12 +48094,12 @@ Calcite 3.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7204e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48123,20 +48113,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.600e-16 5.584e-16 + [14C] 5.601e-16 5.584e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48151,13 +48141,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.405 -124.404 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.121 -126.120 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -48166,9 +48156,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48176,23 +48166,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.029e-40 - H2 2.515e-40 2.519e-40 -39.600 -39.599 0.001 (0) -O(0) 1.312e-13 - O2 6.534e-14 6.544e-14 -13.185 -13.184 0.001 (0) - O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) +O(0) 9.460e-13 + O2 4.711e-13 4.719e-13 -12.327 -12.326 0.001 (0) + O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.361 -126.360 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.077 -128.076 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -48201,56 +48191,56 @@ O(0) 1.312e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.429 -137.429 0.001 (0) -[14C](4) 5.600e-16 + [14C]H4 0.000e+00 0.000e+00 -139.145 -139.145 0.001 (0) +[14C](4) 5.601e-16 H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0) [14C]O2 9.414e-17 9.429e-17 -16.026 -16.026 0.001 (0) - CaH[14C]O3+ 9.553e-18 8.763e-18 -17.020 -17.057 -0.037 (0) - H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) - H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + CaH[14C]O3+ 9.553e-18 8.764e-18 -17.020 -17.057 -0.037 (0) H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0) [14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0) [14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0) - CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) - CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O2[18O]+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O[18O]O+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0) - H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) + H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) [14C]O2[18O]-2 1.608e-21 1.127e-21 -20.794 -20.948 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.612e-16 - O[18O] 2.607e-16 2.612e-16 -15.584 -15.583 0.001 (0) - [18O]2 2.601e-19 2.605e-19 -18.585 -18.584 0.001 (0) +[18O](0) 1.884e-15 + O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) + [18O]2 1.875e-18 1.879e-18 -17.727 -17.726 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 + [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -134.57 -137.43 -2.86 [14C]H4 + [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -16.29 -18.58 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48264,14 +48254,14 @@ O(0) 1.312e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.54 -124.40 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] + O2(g) -9.43 -12.33 -2.89 O2 + O[18O](g) -12.13 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48327,7 +48317,7 @@ Calcite 3.71e-02 Ca[14C]O3(s) 3.48e-15 6.47e-18 9.38e-14 Ca[14C]O2[18O](s) 2.14e-17 3.98e-20 5.78e-16 Ca[14C]O[18O]2(s) 4.39e-20 8.18e-23 1.19e-18 - Ca[14C][18O]3(s) 3.01e-23 5.59e-26 8.11e-22 + Ca[14C][18O]3(s) 3.01e-23 5.60e-26 8.11e-22 --------------------------------Isotope Ratios--------------------------------- @@ -48335,23 +48325,23 @@ Calcite 3.71e-02 R(18O) 1.99520e-03 -4.9853 permil R(13C) 1.11458e-02 -3.08 permil - R(14C) 9.47829e-14 8.0605 pmc + R(14C) 9.47835e-14 8.0606 pmc R(18O) H2O(l) 1.99520e-03 -4.9868 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9868 permil R(13C) CO2(aq) 1.10660e-02 -10.215 permil - R(14C) CO2(aq) 9.34301e-14 7.9455 pmc + R(14C) CO2(aq) 9.34307e-14 7.9455 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil R(13C) HCO3- 1.11623e-02 -1.6035 permil - R(14C) HCO3- 9.50628e-14 8.0843 pmc + R(14C) HCO3- 9.50635e-14 8.0844 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11463e-02 -3.0363 permil - R(14C) CO3-2 9.47902e-14 8.0612 pmc + R(14C) CO3-2 9.47908e-14 8.0612 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11844e-02 0.37395 permil - R(14C) Calcite 9.54398e-14 8.1164 pmc + R(14C) Calcite 9.54404e-14 8.1165 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48361,12 +48351,12 @@ Calcite 3.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7387e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7508e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48386,14 +48376,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.233 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48408,24 +48398,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.378 -124.377 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48433,81 +48423,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.109e-40 - H2 2.555e-40 2.559e-40 -39.593 -39.592 0.001 (0) -O(0) 1.271e-13 - O2 6.331e-14 6.341e-14 -13.199 -13.198 0.001 (0) - O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.028 -40.027 0.001 (0) +O(0) 9.420e-13 + O2 4.691e-13 4.699e-13 -12.329 -12.328 0.001 (0) + O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.334 -126.333 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.073 -128.073 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.407 -137.406 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.147 -139.146 0.001 (0) [14C](4) 5.535e-16 H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) [14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0) CaH[14C]O3+ 9.442e-18 8.661e-18 -17.025 -17.062 -0.037 (0) - H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) - H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001 (0) [14C]O[18O] 3.869e-19 3.875e-19 -18.412 -18.412 0.001 (0) [14C]O3-2 2.655e-19 1.860e-19 -18.576 -18.730 -0.155 (0) CaH[14C]O2[18O]+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) - CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001 (0) + H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) - H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) [14C]O2[18O]-2 1.589e-21 1.113e-21 -20.799 -20.953 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.531e-16 - O[18O] 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) - [18O]2 2.520e-19 2.524e-19 -18.599 -18.598 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.876e-15 + O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) + [18O]2 1.867e-18 1.871e-18 -17.729 -17.728 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 + [13C]H4(g) -125.21 -128.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + [18O]2(g) -15.44 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48521,14 +48511,14 @@ O(0) 1.271e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.52 -124.38 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48592,23 +48582,23 @@ Calcite 3.76e-02 R(18O) 1.99520e-03 -4.9851 permil R(13C) 1.11460e-02 -3.0605 permil - R(14C) 9.36910e-14 7.9677 pmc + R(14C) 9.36916e-14 7.9677 pmc R(18O) H2O(l) 1.99520e-03 -4.9867 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9867 permil R(13C) CO2(aq) 1.10662e-02 -10.195 permil - R(14C) CO2(aq) 9.23538e-14 7.854 pmc + R(14C) CO2(aq) 9.23544e-14 7.854 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9867 permil R(13C) HCO3- 1.11625e-02 -1.584 permil - R(14C) HCO3- 9.39678e-14 7.9912 pmc + R(14C) HCO3- 9.39684e-14 7.9913 pmc R(18O) CO3-2 1.99520e-03 -4.9867 permil R(13C) CO3-2 1.11465e-02 -3.0168 permil - R(14C) CO3-2 9.36982e-14 7.9683 pmc + R(14C) CO3-2 9.36988e-14 7.9683 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11846e-02 0.3935 permil - R(14C) Calcite 9.43404e-14 8.0229 pmc + R(14C) Calcite 9.43410e-14 8.023 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48618,12 +48608,12 @@ Calcite 3.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2278e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6941e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48637,20 +48627,20 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 C 5.840e-03 5.823e-03 Ca 2.451e-03 2.444e-03 [13C] 6.509e-05 6.490e-05 - [14C] 5.471e-16 5.455e-16 + [14C] 5.471e-16 5.456e-16 [18O] 1.109e-01 1.106e-01 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.195 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48665,14 +48655,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.071 -124.071 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.095 -126.094 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -48680,9 +48670,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48690,50 +48680,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.094e-40 - H2 3.047e-40 3.052e-40 -39.516 -39.515 0.001 (0) -O(0) 8.935e-14 - O2 4.450e-14 4.457e-14 -13.352 -13.351 0.001 (0) - O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) +O(0) 9.183e-13 + O2 4.573e-13 4.581e-13 -12.340 -12.339 0.001 (0) + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.027 -126.027 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.051 -128.050 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.106 -137.105 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.130 -139.129 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0) CaH[14C]O3+ 9.333e-18 8.562e-18 -17.030 -17.067 -0.037 (0) - H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) - H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001 (0) [14C]O[18O] 3.824e-19 3.831e-19 -18.417 -18.417 0.001 (0) [14C]O3-2 2.625e-19 1.839e-19 -18.581 -18.735 -0.155 (0) CaH[14C]O2[18O]+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) - CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001 (0) H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) @@ -48742,29 +48732,29 @@ O(0) 8.935e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.779e-16 - O[18O] 1.776e-16 1.779e-16 -15.751 -15.750 0.001 (0) - [18O]2 1.771e-19 1.774e-19 -18.752 -18.751 0.001 (0) +[18O](0) 1.829e-15 + O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) + [18O]2 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48778,14 +48768,14 @@ O(0) 8.935e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48849,23 +48839,23 @@ Calcite 3.81e-02 R(18O) 1.99520e-03 -4.985 permil R(13C) 1.11462e-02 -3.0415 permil - R(14C) 9.26240e-14 7.8769 pmc + R(14C) 9.26246e-14 7.877 pmc R(18O) H2O(l) 1.99520e-03 -4.9865 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9865 permil R(13C) CO2(aq) 1.10664e-02 -10.176 permil - R(14C) CO2(aq) 9.13021e-14 7.7645 pmc + R(14C) CO2(aq) 9.13027e-14 7.7646 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9865 permil R(13C) HCO3- 1.11627e-02 -1.565 permil - R(14C) HCO3- 9.28976e-14 7.9002 pmc + R(14C) HCO3- 9.28982e-14 7.9003 pmc R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11467e-02 -2.9978 permil - R(14C) CO3-2 9.26312e-14 7.8776 pmc + R(14C) CO3-2 9.26318e-14 7.8776 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11848e-02 0.4126 permil - R(14C) Calcite 9.32660e-14 7.9315 pmc + R(14C) Calcite 9.32666e-14 7.9316 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48875,12 +48865,12 @@ Calcite 3.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2958e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48900,14 +48890,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.192 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48922,24 +48912,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.047 -124.047 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.100 -126.099 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -48947,23 +48937,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.180e-40 - H2 3.090e-40 3.095e-40 -39.510 -39.509 0.001 (0) -O(0) 8.690e-14 - O2 4.328e-14 4.335e-14 -13.364 -13.363 0.001 (0) - O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.023 -40.022 0.001 (0) +O(0) 9.231e-13 + O2 4.597e-13 4.605e-13 -12.337 -12.337 0.001 (0) + O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.003 -126.003 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.056 -128.055 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -48972,56 +48962,56 @@ O(0) 8.690e-14 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.087 -137.086 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.139 -139.139 0.001 (0) [14C](4) 5.409e-16 H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) [14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0) CaH[14C]O3+ 9.227e-18 8.464e-18 -17.035 -17.072 -0.037 (0) - H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) - H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001 (0) [14C]O[18O] 3.781e-19 3.787e-19 -18.422 -18.422 0.001 (0) [14C]O3-2 2.595e-19 1.818e-19 -18.586 -18.740 -0.155 (0) CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) - CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001 (0) - H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) + H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) [14C]O2[18O]-2 1.553e-21 1.088e-21 -20.809 -20.963 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.730e-16 - O[18O] 1.727e-16 1.730e-16 -15.763 -15.762 0.001 (0) - [18O]2 1.723e-19 1.726e-19 -18.764 -18.763 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.838e-15 + O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) + [18O]2 1.830e-18 1.833e-18 -17.738 -17.737 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.14 -126.00 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49035,14 +49025,14 @@ O(0) 8.690e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49106,23 +49096,23 @@ Calcite 3.86e-02 R(18O) 1.99520e-03 -4.9849 permil R(13C) 1.11464e-02 -3.0229 permil - R(14C) 9.15811e-14 7.7882 pmc + R(14C) 9.15817e-14 7.7883 pmc R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9864 permil R(13C) CO2(aq) 1.10666e-02 -10.158 permil - R(14C) CO2(aq) 9.02740e-14 7.6771 pmc + R(14C) CO2(aq) 9.02746e-14 7.6771 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9864 permil R(13C) HCO3- 1.11629e-02 -1.5463 permil - R(14C) HCO3- 9.18516e-14 7.8113 pmc + R(14C) HCO3- 9.18522e-14 7.8113 pmc R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11469e-02 -2.9792 permil - R(14C) CO3-2 9.15881e-14 7.7888 pmc + R(14C) CO3-2 9.15887e-14 7.7889 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11850e-02 0.43128 permil - R(14C) Calcite 9.22158e-14 7.8422 pmc + R(14C) Calcite 9.22164e-14 7.8423 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49132,12 +49122,12 @@ Calcite 3.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2342e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6167e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.763e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49157,14 +49147,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.177 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49179,14 +49169,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.928 -123.928 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.103 -126.102 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -49194,9 +49184,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49204,81 +49194,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.617e-40 - H2 3.308e-40 3.314e-40 -39.480 -39.480 0.001 (0) -O(0) 7.579e-14 - O2 3.774e-14 3.781e-14 -13.423 -13.422 0.001 (0) - O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) +O(0) 9.264e-13 + O2 4.614e-13 4.621e-13 -12.336 -12.335 0.001 (0) + O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.884 -125.884 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.059 -128.058 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.973 -136.972 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.147 -139.147 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0) [14C]O2 8.990e-17 9.004e-17 -16.046 -16.046 0.001 (0) CaH[14C]O3+ 9.123e-18 8.369e-18 -17.040 -17.077 -0.037 (0) - H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) - H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001 (0) [14C]O[18O] 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0) [14C]O3-2 2.566e-19 1.797e-19 -18.591 -18.745 -0.155 (0) CaH[14C]O2[18O]+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) - CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001 (0) + H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) - H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) [14C]O2[18O]-2 1.536e-21 1.076e-21 -20.814 -20.968 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.509e-16 - O[18O] 1.506e-16 1.509e-16 -15.822 -15.821 0.001 (0) - [18O]2 1.503e-19 1.505e-19 -18.823 -18.822 0.001 (0) +[18O](0) 1.845e-15 + O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) + [18O]2 1.837e-18 1.840e-18 -17.736 -17.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + [18O]2(g) -15.44 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49292,14 +49282,14 @@ O(0) 7.579e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.07 -123.93 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.53 -13.42 -2.89 O2 - O[18O](g) -13.23 -16.12 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49363,23 +49353,23 @@ Calcite 3.91e-02 R(18O) 1.99520e-03 -4.9847 permil R(13C) 1.11466e-02 -3.0047 permil - R(14C) 9.05613e-14 7.7015 pmc + R(14C) 9.05619e-14 7.7016 pmc R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9862 permil R(13C) CO2(aq) 1.10668e-02 -10.14 permil - R(14C) CO2(aq) 8.92688e-14 7.5916 pmc + R(14C) CO2(aq) 8.92694e-14 7.5917 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9862 permil R(13C) HCO3- 1.11631e-02 -1.5281 permil - R(14C) HCO3- 9.08288e-14 7.7243 pmc + R(14C) HCO3- 9.08294e-14 7.7243 pmc R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11471e-02 -2.961 permil - R(14C) CO3-2 9.05683e-14 7.7021 pmc + R(14C) CO3-2 9.05689e-14 7.7022 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11852e-02 0.44954 permil - R(14C) Calcite 9.11890e-14 7.7549 pmc + R(14C) Calcite 9.11896e-14 7.755 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49389,12 +49379,12 @@ Calcite 3.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2394e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6303e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7767e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49414,14 +49404,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.205 Adjusted to redox equilibrium + pe = 11.451 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49436,24 +49426,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.148 -124.147 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.123 -126.122 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49461,50 +49451,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.831e-40 - H2 2.915e-40 2.920e-40 -39.535 -39.535 0.001 (0) -O(0) 9.760e-14 - O2 4.861e-14 4.869e-14 -13.313 -13.313 0.001 (0) - O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) +O(0) 9.480e-13 + O2 4.721e-13 4.729e-13 -12.326 -12.325 0.001 (0) + O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.104 -126.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.079 -128.078 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.197 -137.197 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.172 -139.171 0.001 (0) [14C](4) 5.289e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0) CaH[14C]O3+ 9.021e-18 8.276e-18 -17.045 -17.082 -0.037 (0) - H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) - H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001 (0) [14C]O[18O] 3.697e-19 3.703e-19 -18.432 -18.431 0.001 (0) [14C]O3-2 2.537e-19 1.777e-19 -18.596 -18.750 -0.155 (0) CaH[14C]O2[18O]+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) - CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001 (0) H[14C]O[18O]2- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) H[14C][18O]2O- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) @@ -49513,29 +49503,29 @@ O(0) 9.760e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.943e-16 - O[18O] 1.940e-16 1.943e-16 -15.712 -15.712 0.001 (0) - [18O]2 1.935e-19 1.938e-19 -18.713 -18.713 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.888e-15 + O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) + [18O]2 1.879e-18 1.883e-18 -17.726 -17.725 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -15.43 -17.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49549,14 +49539,14 @@ O(0) 9.760e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.29 -124.15 -2.86 CH4 + CH4(g) -123.26 -126.12 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -9.43 -12.33 -2.89 O2 + O[18O](g) -12.13 -15.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49620,23 +49610,23 @@ Calcite 3.96e-02 R(18O) 1.99520e-03 -4.9846 permil R(13C) 1.11468e-02 -2.9869 permil - R(14C) 8.95640e-14 7.6167 pmc + R(14C) 8.95646e-14 7.6168 pmc R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10670e-02 -10.122 permil - R(14C) CO2(aq) 8.82858e-14 7.508 pmc + R(14C) CO2(aq) 8.82863e-14 7.5081 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil R(13C) HCO3- 1.11633e-02 -1.5103 permil - R(14C) HCO3- 8.98286e-14 7.6392 pmc + R(14C) HCO3- 8.98292e-14 7.6393 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11473e-02 -2.9432 permil - R(14C) CO3-2 8.95709e-14 7.6173 pmc + R(14C) CO3-2 8.95715e-14 7.6174 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11854e-02 0.4674 permil - R(14C) Calcite 9.01848e-14 7.6695 pmc + R(14C) Calcite 9.01854e-14 7.6696 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49646,12 +49636,12 @@ Calcite 3.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2653e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5974e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6083e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49671,14 +49661,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49693,13 +49683,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.174 -124.173 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.132 -126.131 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -49708,9 +49698,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49718,23 +49708,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.744e-40 - H2 2.872e-40 2.877e-40 -39.542 -39.541 0.001 (0) -O(0) 1.006e-13 - O2 5.008e-14 5.017e-14 -13.300 -13.300 0.001 (0) - O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.031 -40.031 0.001 (0) +O(0) 9.582e-13 + O2 4.772e-13 4.780e-13 -12.321 -12.321 0.001 (0) + O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.130 -126.129 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.088 -128.087 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -49743,56 +49733,56 @@ O(0) 1.006e-13 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.228 -137.228 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.186 -139.186 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0) CaH[14C]O3+ 8.922e-18 8.184e-18 -17.050 -17.087 -0.037 (0) - H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) - H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001 (0) [14C]O[18O] 3.656e-19 3.662e-19 -18.437 -18.436 0.001 (0) [14C]O3-2 2.509e-19 1.758e-19 -18.600 -18.755 -0.155 (0) CaH[14C]O2[18O]+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001 (0) - H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) + H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) [14C]O2[18O]-2 1.502e-21 1.052e-21 -20.823 -20.978 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.003e-16 - O[18O] 1.999e-16 2.002e-16 -15.699 -15.699 0.001 (0) - [18O]2 1.994e-19 1.997e-19 -18.700 -18.700 0.001 (0) +[18O](0) 1.908e-15 + O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) + [18O]2 1.900e-18 1.903e-18 -17.721 -17.721 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49806,14 +49796,14 @@ O(0) 1.006e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49877,23 +49867,23 @@ Calcite 4.01e-02 R(18O) 1.99521e-03 -4.9844 permil R(13C) 1.11470e-02 -2.9695 permil - R(14C) 8.85885e-14 7.5338 pmc + R(14C) 8.85891e-14 7.5338 pmc R(18O) H2O(l) 1.99520e-03 -4.986 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.986 permil R(13C) CO2(aq) 1.10672e-02 -10.105 permil - R(14C) CO2(aq) 8.73241e-14 7.4262 pmc + R(14C) CO2(aq) 8.73247e-14 7.4263 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.986 permil R(13C) HCO3- 1.11635e-02 -1.4928 permil - R(14C) HCO3- 8.88502e-14 7.556 pmc + R(14C) HCO3- 8.88507e-14 7.5561 pmc R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11475e-02 -2.9258 permil - R(14C) CO3-2 8.85953e-14 7.5343 pmc + R(14C) CO3-2 8.85959e-14 7.5344 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11856e-02 0.48487 permil - R(14C) Calcite 8.92025e-14 7.586 pmc + R(14C) Calcite 8.92030e-14 7.586 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49903,12 +49893,12 @@ Calcite 4.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2757e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6513e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -49928,14 +49918,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.144 Adjusted to redox equilibrium + pe = 11.448 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49950,24 +49940,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.660 -123.659 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.097 -126.096 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -49975,81 +49965,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.722e-40 - H2 3.861e-40 3.867e-40 -39.413 -39.413 0.001 (0) -O(0) 5.565e-14 - O2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) - O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.022 -40.022 0.001 (0) +O(0) 9.198e-13 + O2 4.581e-13 4.588e-13 -12.339 -12.338 0.001 (0) + O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.616 -125.615 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.053 -128.052 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.719 -136.718 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.155 -139.155 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) CaH[14C]O3+ 8.825e-18 8.095e-18 -17.054 -17.092 -0.037 (0) - H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001 (0) [14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) [14C]O3-2 2.482e-19 1.739e-19 -18.605 -18.760 -0.155 (0) CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001 (0) + H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C]O[18O]2- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) H[14C][18O]2O- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) - H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) [14C]O2[18O]-2 1.485e-21 1.041e-21 -20.828 -20.983 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.108e-16 - O[18O] 1.106e-16 1.108e-16 -15.956 -15.956 0.001 (0) - [18O]2 1.103e-19 1.105e-19 -18.957 -18.957 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.832e-15 + O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) + [18O]2 1.824e-18 1.827e-18 -17.739 -17.738 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50063,14 +50053,14 @@ O(0) 5.565e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.80 -123.66 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.66 -13.56 -2.89 O2 - O[18O](g) -13.36 -16.26 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50134,23 +50124,23 @@ Calcite 4.06e-02 R(18O) 1.99521e-03 -4.9843 permil R(13C) 1.11472e-02 -2.9524 permil - R(14C) 8.76340e-14 7.4526 pmc + R(14C) 8.76345e-14 7.4526 pmc R(18O) H2O(l) 1.99520e-03 -4.9858 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9858 permil R(13C) CO2(aq) 1.10674e-02 -10.088 permil - R(14C) CO2(aq) 8.63832e-14 7.3462 pmc + R(14C) CO2(aq) 8.63838e-14 7.3463 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9858 permil R(13C) HCO3- 1.11637e-02 -1.4758 permil - R(14C) HCO3- 8.78928e-14 7.4746 pmc + R(14C) HCO3- 8.78934e-14 7.4746 pmc R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11477e-02 -2.9087 permil - R(14C) CO3-2 8.76407e-14 7.4532 pmc + R(14C) CO3-2 8.76413e-14 7.4532 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11858e-02 0.50196 permil - R(14C) Calcite 8.82413e-14 7.5042 pmc + R(14C) Calcite 8.82419e-14 7.5043 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50160,12 +50150,12 @@ Calcite 4.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6868e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50185,14 +50175,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.121 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50207,14 +50197,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.483 -123.483 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.101 -126.100 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50222,9 +50212,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50232,50 +50222,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.549e-40 - H2 4.275e-40 4.282e-40 -39.369 -39.368 0.001 (0) -O(0) 4.540e-14 - O2 2.261e-14 2.265e-14 -13.646 -13.645 0.001 (0) - O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.023 -40.023 0.001 (0) +O(0) 9.243e-13 + O2 4.603e-13 4.611e-13 -12.337 -12.336 0.001 (0) + O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.439 -125.439 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.057 -128.056 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.547 -136.546 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) [14C](4) 5.118e-16 H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0) CaH[14C]O3+ 8.730e-18 8.008e-18 -17.059 -17.096 -0.037 (0) - H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) - H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001 (0) [14C]O[18O] 3.577e-19 3.583e-19 -18.446 -18.446 0.001 (0) [14C]O3-2 2.455e-19 1.720e-19 -18.610 -18.765 -0.155 (0) CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) - CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001 (0) H[14C]O[18O]2- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) H[14C][18O]2O- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) @@ -50284,29 +50274,29 @@ O(0) 4.540e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.041e-17 - O[18O] 9.023e-17 9.038e-17 -16.045 -16.044 0.001 (0) - [18O]2 9.001e-20 9.016e-20 -19.046 -19.045 0.001 (0) +[18O](0) 1.841e-15 + O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) + [18O]2 1.833e-18 1.836e-18 -17.737 -17.736 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.58 -125.44 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.69 -136.55 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50320,14 +50310,14 @@ O(0) 4.540e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.62 -123.48 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.75 -13.64 -2.89 O2 - O[18O](g) -13.45 -16.34 -2.89 O[18O] + O2(g) -9.44 -12.34 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50391,23 +50381,23 @@ Calcite 4.11e-02 R(18O) 1.99521e-03 -4.9842 permil R(13C) 1.11474e-02 -2.9358 permil - R(14C) 8.66998e-14 7.3731 pmc + R(14C) 8.67003e-14 7.3732 pmc R(18O) H2O(l) 1.99520e-03 -4.9857 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9857 permil R(13C) CO2(aq) 1.10676e-02 -10.071 permil - R(14C) CO2(aq) 8.54624e-14 7.2679 pmc + R(14C) CO2(aq) 8.54629e-14 7.2679 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9857 permil R(13C) HCO3- 1.11639e-02 -1.4591 permil - R(14C) HCO3- 8.69559e-14 7.3949 pmc + R(14C) HCO3- 8.69564e-14 7.395 pmc R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11479e-02 -2.8921 permil - R(14C) CO3-2 8.67065e-14 7.3737 pmc + R(14C) CO3-2 8.67070e-14 7.3738 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11860e-02 0.51869 permil - R(14C) Calcite 8.73007e-14 7.4242 pmc + R(14C) Calcite 8.73012e-14 7.4243 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50417,12 +50407,12 @@ Calcite 4.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2414e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6523e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5259e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50442,14 +50432,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50464,24 +50454,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.546 -123.545 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.091 -126.090 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50489,23 +50479,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.248e-40 - H2 4.124e-40 4.131e-40 -39.385 -39.384 0.001 (0) -O(0) 4.878e-14 - O2 2.429e-14 2.433e-14 -13.614 -13.614 0.001 (0) - O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) +O(0) 9.134e-13 + O2 4.549e-13 4.556e-13 -12.342 -12.341 0.001 (0) + O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.046 -128.046 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) @@ -50514,56 +50504,56 @@ O(0) 4.878e-14 CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.614 -136.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.159 -139.158 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0) CaH[14C]O3+ 8.637e-18 7.923e-18 -17.064 -17.101 -0.037 (0) - H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) - H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0) [14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) - [14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0) + [14C]O3-2 2.429e-19 1.702e-19 -18.615 -18.769 -0.155 (0) CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) - CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001 (0) - H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) + H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) [14C]O2[18O]-2 1.454e-21 1.018e-21 -20.837 -20.992 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.714e-17 - O[18O] 9.695e-17 9.711e-17 -16.013 -16.013 0.001 (0) - [18O]2 9.671e-20 9.687e-20 -19.015 -19.014 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.819e-15 + O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) + [18O]2 1.811e-18 1.814e-18 -17.742 -17.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50577,14 +50567,14 @@ O(0) 4.878e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.69 -123.55 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50648,23 +50638,23 @@ Calcite 4.16e-02 R(18O) 1.99521e-03 -4.984 permil R(13C) 1.11476e-02 -2.9195 permil - R(14C) 8.57853e-14 7.2954 pmc + R(14C) 8.57859e-14 7.2954 pmc R(18O) H2O(l) 1.99520e-03 -4.9856 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(18O) O2(aq) 1.99520e-03 -4.9856 permil R(13C) CO2(aq) 1.10678e-02 -10.055 permil - R(14C) CO2(aq) 8.45609e-14 7.1912 pmc + R(14C) CO2(aq) 8.45615e-14 7.1913 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9856 permil R(13C) HCO3- 1.11641e-02 -1.4427 permil - R(14C) HCO3- 8.60387e-14 7.3169 pmc + R(14C) HCO3- 8.60392e-14 7.317 pmc R(18O) CO3-2 1.99520e-03 -4.9856 permil R(13C) CO3-2 1.11480e-02 -2.8758 permil - R(14C) CO3-2 8.57919e-14 7.2959 pmc + R(14C) CO3-2 8.57925e-14 7.296 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11862e-02 0.53506 permil - R(14C) Calcite 8.63799e-14 7.3459 pmc + R(14C) Calcite 8.63804e-14 7.346 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50674,12 +50664,12 @@ Calcite 4.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6659e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50699,14 +50689,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.095 Adjusted to redox equilibrium + pe = 11.447 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50721,14 +50711,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.275 -123.275 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.092 -126.091 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -50736,9 +50726,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -50746,81 +50736,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.636e-40 - H2 4.818e-40 4.826e-40 -39.317 -39.316 0.001 (0) -O(0) 3.574e-14 - O2 1.780e-14 1.783e-14 -13.750 -13.749 0.001 (0) - O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) +O(0) 9.146e-13 + O2 4.555e-13 4.562e-13 -12.342 -12.341 0.001 (0) + O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.231 -125.231 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.048 -128.047 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.348 -136.348 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) [14C](4) 5.010e-16 H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0) CaH[14C]O3+ 8.546e-18 7.839e-18 -17.068 -17.106 -0.037 (0) - H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) - H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001 (0) [14C]O[18O] 3.502e-19 3.507e-19 -18.456 -18.455 0.001 (0) [14C]O3-2 2.403e-19 1.684e-19 -18.619 -18.774 -0.155 (0) CaH[14C]O2[18O]+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) - CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001 (0) + H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) - H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) [14C]O2[18O]-2 1.438e-21 1.008e-21 -20.842 -20.997 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.116e-17 - O[18O] 7.102e-17 7.114e-17 -16.149 -16.148 0.001 (0) - [18O]2 7.085e-20 7.097e-20 -19.150 -19.149 0.001 (0) +[18O](0) 1.821e-15 + O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) + [18O]2 1.813e-18 1.816e-18 -17.742 -17.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.37 -125.23 -2.86 [13C]H4 + [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 + [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -16.86 -19.15 -2.29 [18O]2 + [18O]2(g) -15.45 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50834,14 +50824,14 @@ O(0) 3.574e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.41 -123.27 -2.86 CH4 + CH4(g) -123.23 -126.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.17 -39.32 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.86 -13.75 -2.89 O2 - O[18O](g) -13.56 -16.45 -2.89 O[18O] + O2(g) -9.45 -12.34 -2.89 O2 + O[18O](g) -12.15 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50905,23 +50895,23 @@ Calcite 4.21e-02 R(18O) 1.99521e-03 -4.9839 permil R(13C) 1.11477e-02 -2.9035 permil - R(14C) 8.48899e-14 7.2192 pmc + R(14C) 8.48905e-14 7.2193 pmc R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10680e-02 -10.039 permil - R(14C) CO2(aq) 8.36783e-14 7.1162 pmc + R(14C) CO2(aq) 8.36789e-14 7.1162 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9854 permil R(13C) HCO3- 1.11642e-02 -1.4267 permil - R(14C) HCO3- 8.51407e-14 7.2405 pmc + R(14C) HCO3- 8.51412e-14 7.2406 pmc R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11482e-02 -2.8598 permil - R(14C) CO3-2 8.48965e-14 7.2198 pmc + R(14C) CO3-2 8.48970e-14 7.2198 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11864e-02 0.5511 permil - R(14C) Calcite 8.54783e-14 7.2693 pmc + R(14C) Calcite 8.54788e-14 7.2693 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50931,12 +50921,12 @@ Calcite 4.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6509e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6604e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -50956,14 +50946,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.029 Adjusted to redox equilibrium + pe = 11.446 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50978,24 +50968,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.741 -122.740 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51003,50 +50993,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.311e-39 - H2 6.555e-40 6.565e-40 -39.183 -39.183 0.001 (0) -O(0) 1.931e-14 - O2 9.616e-15 9.632e-15 -14.017 -14.016 0.001 (0) - O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.017 -40.017 0.001 (0) +O(0) 8.982e-13 + O2 4.473e-13 4.480e-13 -12.349 -12.349 0.001 (0) + O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.697 -124.696 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.032 -128.031 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.818 -135.817 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.153 -139.153 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0) - [14C]O2 8.333e-17 8.346e-17 -16.079 -16.079 0.001 (0) + [14C]O2 8.333e-17 8.346e-17 -16.079 -16.078 0.001 (0) CaH[14C]O3+ 8.456e-18 7.757e-18 -17.073 -17.110 -0.037 (0) - H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) - H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001 (0) [14C]O[18O] 3.465e-19 3.471e-19 -18.460 -18.460 0.001 (0) [14C]O3-2 2.378e-19 1.666e-19 -18.624 -18.778 -0.155 (0) CaH[14C]O2[18O]+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) - CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001 (0) H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) H[14C][18O]2O- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) @@ -51055,29 +51045,29 @@ O(0) 1.931e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.845e-17 - O[18O] 3.837e-17 3.843e-17 -16.416 -16.415 0.001 (0) - [18O]2 3.828e-20 3.834e-20 -19.417 -19.416 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.788e-15 + O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) + [18O]2 1.781e-18 1.784e-18 -17.749 -17.749 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.84 -124.70 -2.86 [13C]H4 + [13C]H4(g) -125.17 -128.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -132.96 -135.82 -2.86 [14C]H4 + [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.13 -19.42 -2.29 [18O]2 + [18O]2(g) -15.46 -17.75 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51091,14 +51081,14 @@ O(0) 1.931e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.88 -122.74 -2.86 CH4 + CH4(g) -123.22 -126.08 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.03 -39.18 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.12 -14.02 -2.89 O2 - O[18O](g) -13.82 -16.72 -2.89 O[18O] + O2(g) -9.46 -12.35 -2.89 O2 + O[18O](g) -12.16 -15.05 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51162,23 +51152,23 @@ Calcite 4.26e-02 R(18O) 1.99521e-03 -4.9838 permil R(13C) 1.11479e-02 -2.8878 permil - R(14C) 8.40130e-14 7.1446 pmc + R(14C) 8.40136e-14 7.1447 pmc R(18O) H2O(l) 1.99520e-03 -4.9853 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9853 permil R(13C) CO2(aq) 1.10681e-02 -10.024 permil - R(14C) CO2(aq) 8.28140e-14 7.0427 pmc + R(14C) CO2(aq) 8.28145e-14 7.0427 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9853 permil R(13C) HCO3- 1.11644e-02 -1.4111 permil - R(14C) HCO3- 8.42612e-14 7.1658 pmc + R(14C) HCO3- 8.42617e-14 7.1658 pmc R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11484e-02 -2.8441 permil - R(14C) CO3-2 8.40195e-14 7.1452 pmc + R(14C) CO3-2 8.40201e-14 7.1452 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11865e-02 0.5668 permil - R(14C) Calcite 8.45953e-14 7.1942 pmc + R(14C) Calcite 8.45958e-14 7.1942 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51188,12 +51178,12 @@ Calcite 4.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6671e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.61e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51213,14 +51203,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.142 Adjusted to redox equilibrium + pe = 11.449 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51235,13 +51225,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.649 -123.649 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -51250,9 +51240,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51260,23 +51250,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.770e-40 - H2 3.885e-40 3.891e-40 -39.411 -39.410 0.001 (0) -O(0) 5.497e-14 - O2 2.738e-14 2.742e-14 -13.563 -13.562 0.001 (0) - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) +O(0) 9.269e-13 + O2 4.616e-13 4.624e-13 -12.336 -12.335 0.001 (0) + O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.605 -125.605 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.059 -128.059 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -51285,56 +51275,56 @@ O(0) 5.497e-14 CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.731 -136.731 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.185 -139.185 0.001 (0) [14C](4) 4.906e-16 H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) [14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0) CaH[14C]O3+ 8.369e-18 7.677e-18 -17.077 -17.115 -0.037 (0) - H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) - H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) - Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001 (0) + H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + Ca[14C]O3 4.588e-19 4.596e-19 -18.338 -18.338 0.001 (0) [14C]O[18O] 3.429e-19 3.435e-19 -18.465 -18.464 0.001 (0) [14C]O3-2 2.354e-19 1.649e-19 -18.628 -18.783 -0.155 (0) CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) - CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001 (0) - H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]2O- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) H[14C][18O]O[18O]- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) + H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) [14C]O2[18O]-2 1.409e-21 9.869e-22 -20.851 -21.006 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.095e-16 - O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) - [18O]2 1.090e-19 1.092e-19 -18.963 -18.962 0.001 (0) +[18O](0) 1.846e-15 + O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) + [18O]2 1.838e-18 1.841e-18 -17.736 -17.735 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 + [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -15.44 -17.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51348,14 +51338,14 @@ O(0) 5.497e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 + CH4(g) -123.24 -126.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.87 -40.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] + O2(g) -9.44 -12.33 -2.89 O2 + O[18O](g) -12.14 -15.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51419,23 +51409,23 @@ Calcite 4.31e-02 R(18O) 1.99521e-03 -4.9836 permil R(13C) 1.11481e-02 -2.8725 permil - R(14C) 8.31541e-14 7.0716 pmc + R(14C) 8.31546e-14 7.0716 pmc R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9851 permil R(13C) CO2(aq) 1.10683e-02 -10.009 permil - R(14C) CO2(aq) 8.19673e-14 6.9707 pmc + R(14C) CO2(aq) 8.19678e-14 6.9707 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9851 permil R(13C) HCO3- 1.11646e-02 -1.3957 permil - R(14C) HCO3- 8.33997e-14 7.0925 pmc + R(14C) HCO3- 8.34002e-14 7.0925 pmc R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11486e-02 -2.8288 permil - R(14C) CO3-2 8.31605e-14 7.0721 pmc + R(14C) CO3-2 8.31610e-14 7.0722 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11867e-02 0.58218 permil - R(14C) Calcite 8.37304e-14 7.1206 pmc + R(14C) Calcite 8.37309e-14 7.1207 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51445,12 +51435,12 @@ Calcite 4.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7061e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6482e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51470,14 +51460,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.171 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51492,24 +51482,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.876 -123.876 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.144 -126.144 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51517,81 +51507,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.818e-40 - H2 3.409e-40 3.415e-40 -39.467 -39.467 0.001 (0) -O(0) 7.138e-14 - O2 3.555e-14 3.561e-14 -13.449 -13.448 0.001 (0) - O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.034 0.001 (0) +O(0) 9.718e-13 + O2 4.840e-13 4.848e-13 -12.315 -12.314 0.001 (0) + O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.832 -125.832 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.100 -128.100 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.963 -136.962 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.231 -139.230 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0) - CaH[14C]O3+ 8.283e-18 7.599e-18 -17.082 -17.119 -0.037 (0) - H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) - H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + CaH[14C]O3+ 8.284e-18 7.599e-18 -17.082 -17.119 -0.037 (0) H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) - Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001 (0) + H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + Ca[14C]O3 4.541e-19 4.549e-19 -18.343 -18.342 0.001 (0) [14C]O[18O] 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) [14C]O3-2 2.329e-19 1.632e-19 -18.633 -18.787 -0.155 (0) CaH[14C]O2[18O]+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) - CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001 (0) + H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C]O[18O]2- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) H[14C][18O]2O- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) - H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) [14C]O2[18O]-2 1.394e-21 9.768e-22 -20.856 -21.010 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.421e-16 - O[18O] 1.419e-16 1.421e-16 -15.848 -15.847 0.001 (0) - [18O]2 1.415e-19 1.417e-19 -18.849 -18.848 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.935e-15 + O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) + [18O]2 1.927e-18 1.930e-18 -17.715 -17.714 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]H4(g) -136.37 -139.23 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51605,14 +51595,14 @@ O(0) 7.138e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.02 -123.88 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51667,7 +51657,7 @@ Calcite 4.36e-02 Ca[13C][18O]3(s) 4.14e-12 4.76e-14 9.51e-11 Ca[14C]O3(s) 3.55e-15 4.87e-18 8.15e-14 Ca[14C]O2[18O](s) 2.18e-17 3.00e-20 5.02e-16 - Ca[14C]O[18O]2(s) 4.48e-20 6.16e-23 1.03e-18 + Ca[14C]O[18O]2(s) 4.49e-20 6.16e-23 1.03e-18 Ca[14C][18O]3(s) 3.07e-23 4.21e-26 7.05e-22 --------------------------------Isotope Ratios--------------------------------- @@ -51676,23 +51666,23 @@ Calcite 4.36e-02 R(18O) 1.99521e-03 -4.9835 permil R(13C) 1.11483e-02 -2.8575 permil - R(14C) 8.23125e-14 7 pmc + R(14C) 8.23130e-14 7.0001 pmc R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.985 permil R(13C) CO2(aq) 1.10685e-02 -9.9936 permil - R(14C) CO2(aq) 8.11377e-14 6.9001 pmc + R(14C) CO2(aq) 8.11382e-14 6.9002 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.985 permil R(13C) HCO3- 1.11648e-02 -1.3807 permil - R(14C) HCO3- 8.25556e-14 7.0207 pmc + R(14C) HCO3- 8.25562e-14 7.0208 pmc R(18O) CO3-2 1.99520e-03 -4.985 permil R(13C) CO3-2 1.11487e-02 -2.8138 permil - R(14C) CO3-2 8.23189e-14 7.0006 pmc + R(14C) CO3-2 8.23194e-14 7.0006 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11869e-02 0.59725 permil - R(14C) Calcite 8.28830e-14 7.0485 pmc + R(14C) Calcite 8.28835e-14 7.0486 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51702,12 +51692,12 @@ Calcite 4.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6365e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51727,14 +51717,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.174 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51749,14 +51739,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.907 -123.906 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -51764,9 +51754,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -51774,50 +51764,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.700e-40 - H2 3.350e-40 3.356e-40 -39.475 -39.474 0.001 (0) -O(0) 7.391e-14 - O2 3.681e-14 3.687e-14 -13.434 -13.433 0.001 (0) - O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.745e-13 + O2 4.853e-13 4.861e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.863 -125.862 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.997 -136.997 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0) CaH[14C]O3+ 8.200e-18 7.522e-18 -17.086 -17.124 -0.037 (0) - H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) - H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001 (0) [14C]O[18O] 3.360e-19 3.365e-19 -18.474 -18.473 0.001 (0) [14C]O3-2 2.306e-19 1.615e-19 -18.637 -18.792 -0.155 (0) CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) - CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001 (0) H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) @@ -51826,29 +51816,29 @@ O(0) 7.391e-14 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.472e-16 - O[18O] 1.469e-16 1.471e-16 -15.833 -15.832 0.001 (0) - [18O]2 1.465e-19 1.468e-19 -18.834 -18.833 0.001 (0) +[18O](0) 1.940e-15 + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51862,14 +51852,14 @@ O(0) 7.391e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51933,23 +51923,23 @@ Calcite 4.41e-02 R(18O) 1.99521e-03 -4.9833 permil R(13C) 1.11484e-02 -2.8428 permil - R(14C) 8.14878e-14 6.9299 pmc + R(14C) 8.14883e-14 6.9299 pmc R(18O) H2O(l) 1.99520e-03 -4.9849 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9849 permil R(13C) CO2(aq) 1.10686e-02 -9.979 permil - R(14C) CO2(aq) 8.03248e-14 6.831 pmc + R(14C) CO2(aq) 8.03253e-14 6.831 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9849 permil R(13C) HCO3- 1.11649e-02 -1.3659 permil - R(14C) HCO3- 8.17285e-14 6.9504 pmc + R(14C) HCO3- 8.17290e-14 6.9504 pmc R(18O) CO3-2 1.99520e-03 -4.9849 permil R(13C) CO3-2 1.11489e-02 -2.7991 permil - R(14C) CO3-2 8.14941e-14 6.9304 pmc + R(14C) CO3-2 8.14946e-14 6.9305 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11870e-02 0.61202 permil - R(14C) Calcite 8.20526e-14 6.9779 pmc + R(14C) Calcite 8.20531e-14 6.978 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51959,12 +51949,12 @@ Calcite 4.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6205e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.771e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -51984,14 +51974,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.128 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52006,24 +51996,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.535 -123.534 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.143 -126.142 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52031,23 +52021,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.298e-40 - H2 4.149e-40 4.156e-40 -39.382 -39.381 0.001 (0) -O(0) 4.819e-14 - O2 2.400e-14 2.404e-14 -13.620 -13.619 0.001 (0) - O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) +O(0) 9.700e-13 + O2 4.831e-13 4.839e-13 -12.316 -12.315 0.001 (0) + O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.491 -125.490 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.099 -128.098 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52056,56 +52046,56 @@ O(0) 4.819e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.630 -136.630 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) [14C](4) 4.759e-16 H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) [14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0) - CaH[14C]O3+ 8.117e-18 7.446e-18 -17.091 -17.128 -0.037 (0) - H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) - H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + CaH[14C]O3+ 8.118e-18 7.446e-18 -17.091 -17.128 -0.037 (0) H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) [14C]O[18O] 3.326e-19 3.332e-19 -18.478 -18.477 0.001 (0) [14C]O3-2 2.283e-19 1.599e-19 -18.642 -18.796 -0.155 (0) CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) - CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001 (0) - H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) + H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) [14C]O2[18O]-2 1.366e-21 9.572e-22 -20.864 -21.019 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.596e-17 - O[18O] 9.577e-17 9.593e-17 -16.019 -16.018 0.001 (0) - [18O]2 9.554e-20 9.570e-20 -19.020 -19.019 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.931e-15 + O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) + [18O]2 1.923e-18 1.926e-18 -17.716 -17.715 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52119,14 +52109,14 @@ O(0) 4.819e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] + O2(g) -9.42 -12.32 -2.89 O2 + O[18O](g) -12.12 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52190,23 +52180,23 @@ Calcite 4.46e-02 R(18O) 1.99521e-03 -4.9832 permil R(13C) 1.11486e-02 -2.8283 permil - R(14C) 8.06795e-14 6.8612 pmc + R(14C) 8.06800e-14 6.8612 pmc R(18O) H2O(l) 1.99520e-03 -4.9847 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9847 permil R(13C) CO2(aq) 1.10688e-02 -9.9647 permil - R(14C) CO2(aq) 7.95280e-14 6.7632 pmc + R(14C) CO2(aq) 7.95285e-14 6.7633 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9847 permil R(13C) HCO3- 1.11651e-02 -1.3515 permil - R(14C) HCO3- 8.09178e-14 6.8814 pmc + R(14C) HCO3- 8.09183e-14 6.8815 pmc R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11491e-02 -2.7846 permil - R(14C) CO3-2 8.06857e-14 6.8617 pmc + R(14C) CO3-2 8.06862e-14 6.8617 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11872e-02 0.6265 permil - R(14C) Calcite 8.12386e-14 6.9087 pmc + R(14C) Calcite 8.12391e-14 6.9088 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52216,12 +52206,12 @@ Calcite 4.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2682e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6822e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.56e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52241,14 +52231,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.131 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52263,14 +52253,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.558 -123.557 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.138 -126.137 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -52278,9 +52268,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52288,81 +52278,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.190e-40 - H2 4.095e-40 4.102e-40 -39.388 -39.387 0.001 (0) -O(0) 4.948e-14 - O2 2.464e-14 2.468e-14 -13.608 -13.608 0.001 (0) - O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) +O(0) 9.643e-13 + O2 4.802e-13 4.810e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.514 -125.513 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.094 -128.093 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.657 -136.657 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.237 -139.236 0.001 (0) [14C](4) 4.712e-16 H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0) CaH[14C]O3+ 8.037e-18 7.373e-18 -17.095 -17.132 -0.037 (0) - H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) - H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) [14C]O[18O] 3.293e-19 3.299e-19 -18.482 -18.482 0.001 (0) [14C]O3-2 2.260e-19 1.583e-19 -18.646 -18.800 -0.155 (0) CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) - CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001 (0) + H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) - H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) [14C]O2[18O]-2 1.353e-21 9.477e-22 -20.869 -21.023 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.852e-17 - O[18O] 9.832e-17 9.848e-17 -16.007 -16.007 0.001 (0) - [18O]2 9.809e-20 9.825e-20 -19.008 -19.008 0.001 (0) +[18O](0) 1.920e-15 + O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.912e-18 1.915e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.65 -125.51 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52376,14 +52366,14 @@ O(0) 4.948e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.70 -123.56 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52447,23 +52437,23 @@ Calcite 4.51e-02 R(18O) 1.99521e-03 -4.9831 permil R(13C) 1.11487e-02 -2.8142 permil - R(14C) 7.98870e-14 6.7938 pmc + R(14C) 7.98875e-14 6.7938 pmc R(18O) H2O(l) 1.99520e-03 -4.9846 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(18O) O2(aq) 1.99520e-03 -4.9846 permil R(13C) CO2(aq) 1.10690e-02 -9.9506 permil - R(14C) CO2(aq) 7.87468e-14 6.6968 pmc + R(14C) CO2(aq) 7.87473e-14 6.6968 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9846 permil R(13C) HCO3- 1.11652e-02 -1.3373 permil - R(14C) HCO3- 8.01230e-14 6.8138 pmc + R(14C) HCO3- 8.01235e-14 6.8139 pmc R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11492e-02 -2.7705 permil - R(14C) CO3-2 7.98932e-14 6.7943 pmc + R(14C) CO3-2 7.98937e-14 6.7943 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11874e-02 0.64069 permil - R(14C) Calcite 8.04407e-14 6.8408 pmc + R(14C) Calcite 8.04412e-14 6.8409 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52473,12 +52463,12 @@ Calcite 4.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2546e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7424e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7556e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52498,14 +52488,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52520,24 +52510,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.546 -123.546 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.137 -126.136 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52545,81 +52535,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.245e-40 - H2 4.123e-40 4.129e-40 -39.385 -39.384 0.001 (0) -O(0) 4.881e-14 - O2 2.431e-14 2.435e-14 -13.614 -13.614 0.001 (0) - O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) +O(0) 9.637e-13 + O2 4.799e-13 4.807e-13 -12.319 -12.318 0.001 (0) + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.502 -125.501 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.093 -128.092 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.650 -136.649 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.241 -139.240 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0) CaH[14C]O3+ 7.958e-18 7.300e-18 -17.099 -17.137 -0.037 (0) - H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) - H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001 (0) [14C]O[18O] 3.261e-19 3.266e-19 -18.487 -18.486 0.001 (0) [14C]O3-2 2.238e-19 1.568e-19 -18.650 -18.805 -0.155 (0) CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) - CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001 (0) - H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) - H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) - H[14C][18O]O[18O]- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) + H[14C]O[18O]2- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]2O- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]O[18O]- 1.500e-21 1.373e-21 -20.824 -20.862 -0.039 (0) [14C]O2[18O]-2 1.340e-21 9.384e-22 -20.873 -21.028 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.719e-17 - O[18O] 9.700e-17 9.716e-17 -16.013 -16.013 0.001 (0) - [18O]2 9.676e-20 9.692e-20 -19.014 -19.014 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.919e-15 + O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) + [18O]2 1.911e-18 1.914e-18 -17.719 -17.718 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52633,14 +52623,14 @@ O(0) 4.881e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.69 -123.55 -2.86 CH4 + CH4(g) -123.28 -126.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.61 -2.89 O2 - O[18O](g) -13.42 -16.31 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52704,23 +52694,23 @@ Calcite 4.56e-02 R(18O) 1.99521e-03 -4.9829 permil R(13C) 1.11489e-02 -2.8003 permil - R(14C) 7.91100e-14 6.7277 pmc + R(14C) 7.91105e-14 6.7277 pmc R(18O) H2O(l) 1.99521e-03 -4.9844 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9844 permil R(13C) CO2(aq) 1.10691e-02 -9.9369 permil - R(14C) CO2(aq) 7.79809e-14 6.6317 pmc + R(14C) CO2(aq) 7.79814e-14 6.6317 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9844 permil R(13C) HCO3- 1.11654e-02 -1.3234 permil - R(14C) HCO3- 7.93436e-14 6.7476 pmc + R(14C) HCO3- 7.93441e-14 6.7476 pmc R(18O) CO3-2 1.99521e-03 -4.9844 permil R(13C) CO3-2 1.11494e-02 -2.7566 permil - R(14C) CO3-2 7.91161e-14 6.7282 pmc + R(14C) CO3-2 7.91166e-14 6.7282 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11875e-02 0.6546 permil - R(14C) Calcite 7.96582e-14 6.7743 pmc + R(14C) Calcite 7.96587e-14 6.7743 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52730,12 +52720,12 @@ Calcite 4.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.236e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2219e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6663e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -52755,14 +52745,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.164 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52777,13 +52767,13 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.821 -123.820 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) @@ -52792,9 +52782,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -52802,23 +52792,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.039e-40 - H2 3.520e-40 3.525e-40 -39.454 -39.453 0.001 (0) -O(0) 6.697e-14 - O2 3.335e-14 3.341e-14 -13.477 -13.476 0.001 (0) - O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.746e-13 + O2 4.854e-13 4.862e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.777 -125.776 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -52827,56 +52817,56 @@ O(0) 6.697e-14 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.929 -136.928 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.255 -139.254 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0) CaH[14C]O3+ 7.881e-18 7.229e-18 -17.103 -17.141 -0.037 (0) - H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) - H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001 (0) [14C]O[18O] 3.229e-19 3.234e-19 -18.491 -18.490 0.001 (0) [14C]O3-2 2.216e-19 1.553e-19 -18.654 -18.809 -0.155 (0) CaH[14C]O2[18O]+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) - CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001 (0) - H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]2O- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) H[14C][18O]O[18O]- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) + H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) [14C]O2[18O]-2 1.327e-21 9.293e-22 -20.877 -21.032 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.333e-16 - O[18O] 1.331e-16 1.333e-16 -15.876 -15.875 0.001 (0) - [18O]2 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) +[18O](0) 1.941e-15 + O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 + [14C]H4(g) -136.39 -139.25 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52890,14 +52880,14 @@ O(0) 6.697e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.96 -123.82 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.58 -13.48 -2.89 O2 - O[18O](g) -13.28 -16.18 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52961,23 +52951,23 @@ Calcite 4.61e-02 R(18O) 1.99521e-03 -4.9828 permil R(13C) 1.11490e-02 -2.7867 permil - R(14C) 7.83479e-14 6.6629 pmc + R(14C) 7.83484e-14 6.6629 pmc R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9843 permil R(13C) CO2(aq) 1.10693e-02 -9.9234 permil - R(14C) CO2(aq) 7.72297e-14 6.5678 pmc + R(14C) CO2(aq) 7.72302e-14 6.5678 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9843 permil R(13C) HCO3- 1.11656e-02 -1.3098 permil - R(14C) HCO3- 7.85793e-14 6.6826 pmc + R(14C) HCO3- 7.85798e-14 6.6826 pmc R(18O) CO3-2 1.99521e-03 -4.9843 permil R(13C) CO3-2 1.11495e-02 -2.743 permil - R(14C) CO3-2 7.83539e-14 6.6634 pmc + R(14C) CO3-2 7.83544e-14 6.6634 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11877e-02 0.66825 permil - R(14C) Calcite 7.88909e-14 6.709 pmc + R(14C) Calcite 7.88914e-14 6.7091 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52987,12 +52977,12 @@ Calcite 4.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5463e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.697e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53012,14 +53002,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.219 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53034,24 +53024,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.260 -124.260 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53059,81 +53049,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.466e-40 - H2 2.733e-40 2.738e-40 -39.563 -39.563 0.001 (0) -O(0) 1.110e-13 - O2 5.530e-14 5.540e-14 -13.257 -13.257 0.001 (0) - O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) +O(0) 9.749e-13 + O2 4.855e-13 4.863e-13 -12.314 -12.313 0.001 (0) + O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.216 -126.215 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.372 -137.372 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.259 -139.259 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0) - CaH[14C]O3+ 7.805e-18 7.159e-18 -17.108 -17.145 -0.037 (0) - H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) - H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + CaH[14C]O3+ 7.805e-18 7.160e-18 -17.108 -17.145 -0.037 (0) H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001 (0) [14C]O[18O] 3.198e-19 3.203e-19 -18.495 -18.494 0.001 (0) [14C]O3-2 2.195e-19 1.538e-19 -18.659 -18.813 -0.155 (0) CaH[14C]O2[18O]+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) - CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001 (0) + H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) - H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) [14C]O2[18O]-2 1.314e-21 9.203e-22 -20.881 -21.036 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.211e-16 - O[18O] 2.207e-16 2.210e-16 -15.656 -15.656 0.001 (0) - [18O]2 2.202e-19 2.205e-19 -18.657 -18.657 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.941e-15 + O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) + [18O]2 1.933e-18 1.936e-18 -17.714 -17.713 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -134.51 -137.37 -2.86 [14C]H4 + [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53147,14 +53137,14 @@ O(0) 1.110e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.29 -126.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -9.42 -12.31 -2.89 O2 + O[18O](g) -12.12 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53218,23 +53208,23 @@ Calcite 4.66e-02 R(18O) 1.99521e-03 -4.9827 permil R(13C) 1.11492e-02 -2.7734 permil - R(14C) 7.76003e-14 6.5993 pmc + R(14C) 7.76008e-14 6.5993 pmc R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9842 permil R(13C) CO2(aq) 1.10694e-02 -9.9101 permil - R(14C) CO2(aq) 7.64928e-14 6.5051 pmc + R(14C) CO2(aq) 7.64933e-14 6.5052 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9842 permil R(13C) HCO3- 1.11657e-02 -1.2964 permil - R(14C) HCO3- 7.78295e-14 6.6188 pmc + R(14C) HCO3- 7.78300e-14 6.6188 pmc R(18O) CO3-2 1.99521e-03 -4.9842 permil R(13C) CO3-2 1.11497e-02 -2.7297 permil - R(14C) CO3-2 7.76063e-14 6.5998 pmc + R(14C) CO3-2 7.76068e-14 6.5998 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11878e-02 0.68164 permil - R(14C) Calcite 7.81382e-14 6.645 pmc + R(14C) Calcite 7.81387e-14 6.6451 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53244,12 +53234,12 @@ Calcite 4.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6187e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53269,14 +53259,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.245 Adjusted to redox equilibrium + pe = 11.458 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53291,14 +53281,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.471 -124.470 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.175 -126.174 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53306,9 +53296,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53316,50 +53306,50 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.842e-40 - H2 2.421e-40 2.425e-40 -39.616 -39.615 0.001 (0) -O(0) 1.415e-13 - O2 7.049e-14 7.060e-14 -13.152 -13.151 0.001 (0) - O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) +O(0) 1.006e-12 + O2 5.012e-13 5.020e-13 -12.300 -12.299 0.001 (0) + O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.427 -126.426 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.131 -128.130 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.587 -137.587 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.291 -139.290 0.001 (0) [14C](4) 4.532e-16 H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0) CaH[14C]O3+ 7.730e-18 7.091e-18 -17.112 -17.149 -0.037 (0) - H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) - H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001 (0) [14C]O[18O] 3.167e-19 3.173e-19 -18.499 -18.499 0.001 (0) [14C]O3-2 2.174e-19 1.523e-19 -18.663 -18.817 -0.155 (0) CaH[14C]O2[18O]+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) - CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001 (0) H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) H[14C][18O]2O- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) @@ -53368,29 +53358,29 @@ O(0) 1.415e-13 [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.818e-16 - O[18O] 2.813e-16 2.817e-16 -15.551 -15.550 0.001 (0) - [18O]2 2.806e-19 2.811e-19 -18.552 -18.551 0.001 (0) +[18O](0) 2.004e-15 + O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) + [18O]2 1.995e-18 1.998e-18 -17.700 -17.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 + [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.73 -137.59 -2.86 [14C]H4 + [14C]H4(g) -136.43 -139.29 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.26 -18.55 -2.29 [18O]2 + [18O]2(g) -15.41 -17.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53404,14 +53394,14 @@ O(0) 1.415e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.61 -124.47 -2.86 CH4 + CH4(g) -123.31 -126.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.15 -2.89 O2 - O[18O](g) -12.96 -15.85 -2.89 O[18O] + O2(g) -9.41 -12.30 -2.89 O2 + O[18O](g) -12.11 -15.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53475,23 +53465,23 @@ Calcite 4.71e-02 R(18O) 1.99521e-03 -4.9825 permil R(13C) 1.11493e-02 -2.7603 permil - R(14C) 7.68669e-14 6.5369 pmc + R(14C) 7.68674e-14 6.537 pmc R(18O) H2O(l) 1.99521e-03 -4.984 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.984 permil R(13C) CO2(aq) 1.10695e-02 -9.8971 permil - R(14C) CO2(aq) 7.57699e-14 6.4436 pmc + R(14C) CO2(aq) 7.57704e-14 6.4437 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.984 permil R(13C) HCO3- 1.11659e-02 -1.2833 permil - R(14C) HCO3- 7.70940e-14 6.5562 pmc + R(14C) HCO3- 7.70945e-14 6.5563 pmc R(18O) CO3-2 1.99521e-03 -4.984 permil R(13C) CO3-2 1.11498e-02 -2.7166 permil - R(14C) CO3-2 7.68729e-14 6.5374 pmc + R(14C) CO3-2 7.68734e-14 6.5375 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11880e-02 0.69477 permil - R(14C) Calcite 7.73997e-14 6.5822 pmc + R(14C) Calcite 7.74002e-14 6.5823 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53501,12 +53491,12 @@ Calcite 4.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2444e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2297e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8665e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7443e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53526,14 +53516,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium + pe = 11.453 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53548,24 +53538,24 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.259 -124.259 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.135 -126.135 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53573,23 +53563,23 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.469e-40 - H2 2.735e-40 2.739e-40 -39.563 -39.562 0.001 (0) -O(0) 1.109e-13 - O2 5.525e-14 5.534e-14 -13.258 -13.257 0.001 (0) - O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.032 -40.031 0.001 (0) +O(0) 9.617e-13 + O2 4.789e-13 4.797e-13 -12.320 -12.319 0.001 (0) + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.215 -126.215 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.091 -128.090 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) @@ -53598,56 +53588,56 @@ O(0) 1.109e-13 CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.380 -137.379 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.256 -139.255 0.001 (0) [14C](4) 4.489e-16 H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) [14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0) CaH[14C]O3+ 7.657e-18 7.024e-18 -17.116 -17.153 -0.037 (0) - H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) - H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) [14C]O[18O] 3.138e-19 3.143e-19 -18.503 -18.503 0.001 (0) [14C]O3-2 2.153e-19 1.509e-19 -18.667 -18.821 -0.155 (0) CaH[14C]O2[18O]+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) - CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001 (0) - H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) - H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) - H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C][18O]2O- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C][18O]O[18O]- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C]O[18O]2- 1.444e-21 1.321e-21 -20.841 -20.879 -0.039 (0) [14C]O2[18O]-2 1.289e-21 9.029e-22 -20.890 -21.044 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.209e-16 - O[18O] 2.205e-16 2.208e-16 -15.657 -15.656 0.001 (0) - [18O]2 2.199e-19 2.203e-19 -18.658 -18.657 0.001 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.915e-15 + O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) + [18O]2 1.907e-18 1.910e-18 -17.720 -17.719 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 + [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -15.43 -17.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53661,14 +53651,14 @@ O(0) 1.109e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -123.27 -126.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.88 -40.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -9.43 -12.32 -2.89 O2 + O[18O](g) -12.13 -15.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53732,23 +53722,23 @@ Calcite 4.76e-02 R(18O) 1.99521e-03 -4.9824 permil R(13C) 1.11495e-02 -2.7474 permil - R(14C) 7.61473e-14 6.4757 pmc + R(14C) 7.61478e-14 6.4758 pmc R(18O) H2O(l) 1.99521e-03 -4.9839 permil R(18O) OH- 1.92124e-03 -41.871 permil R(18O) H3O+ 2.04134e-03 18.024 permil R(18O) O2(aq) 1.99521e-03 -4.9839 permil R(13C) CO2(aq) 1.10697e-02 -9.8844 permil - R(14C) CO2(aq) 7.50605e-14 6.3833 pmc + R(14C) CO2(aq) 7.50609e-14 6.3833 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9839 permil R(13C) HCO3- 1.11660e-02 -1.2705 permil - R(14C) HCO3- 7.63722e-14 6.4949 pmc + R(14C) HCO3- 7.63727e-14 6.4949 pmc R(18O) CO3-2 1.99521e-03 -4.9839 permil R(13C) CO3-2 1.11500e-02 -2.7037 permil - R(14C) CO3-2 7.61531e-14 6.4762 pmc + R(14C) CO3-2 7.61536e-14 6.4763 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11881e-02 0.70766 permil - R(14C) Calcite 7.66750e-14 6.5206 pmc + R(14C) Calcite 7.66755e-14 6.5206 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53758,12 +53748,12 @@ Calcite 4.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2703e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6696e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6828e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -53783,14 +53773,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.264 Adjusted to redox equilibrium + pe = 11.456 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.821e-13 + Electrical balance (eq) = 3.125e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53805,14 +53795,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.621 -124.620 0.001 (0) + CH4 0.000e+00 0.000e+00 -126.160 -126.160 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) @@ -53820,9 +53810,9 @@ C(4) 5.840e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) - HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) Ca 2.451e-03 Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) @@ -53830,81 +53820,81 @@ Ca 2.451e-03 CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.442e-40 - H2 2.221e-40 2.225e-40 -39.653 -39.653 0.001 (0) -O(0) 1.682e-13 - O2 8.375e-14 8.388e-14 -13.077 -13.076 0.001 (0) - O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.038 -40.038 0.001 (0) +O(0) 9.897e-13 + O2 4.929e-13 4.937e-13 -12.307 -12.307 0.001 (0) + O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -128.116 -128.115 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) - H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.745 -137.745 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -139.285 -139.284 0.001 (0) [14C](4) 4.447e-16 H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) [14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0) - CaH[14C]O3+ 7.585e-18 6.958e-18 -17.120 -17.157 -0.037 (0) - H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) - H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + CaH[14C]O3+ 7.586e-18 6.958e-18 -17.120 -17.157 -0.037 (0) H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001 (0) [14C]O[18O] 3.108e-19 3.113e-19 -18.507 -18.507 0.001 (0) [14C]O3-2 2.133e-19 1.494e-19 -18.671 -18.826 -0.155 (0) CaH[14C]O2[18O]+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) - CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001 (0) + H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) - H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) [14C]O2[18O]-2 1.277e-21 8.945e-22 -20.894 -21.048 -0.155 (0) [18O](-2) 1.109e-01 H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.348e-16 - O[18O] 3.342e-16 3.347e-16 -15.476 -15.475 0.001 (0) - [18O]2 3.334e-19 3.339e-19 -18.477 -18.476 0.001 (0) +[18O](0) 1.971e-15 + O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) + [18O]2 1.962e-18 1.965e-18 -17.707 -17.707 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.88 -137.74 -2.86 [14C]H4 + [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -15.42 -17.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53918,14 +53908,14 @@ O(0) 1.682e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -123.30 -126.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.89 -40.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] + O2(g) -9.41 -12.31 -2.89 O2 + O[18O](g) -12.11 -15.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex21.out b/ex21.out index 44e054a0..c2413c73 100644 --- a/ex21.out +++ b/ex21.out @@ -1,4 +1,4 @@ - Input file: ex21 + Input file: ../examples/ex21 Output file: ex21.out Database file: ../database/phreeqc.dat @@ -20,7 +20,6 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 KNOBS tolerance 1e-16 @@ -110,15 +109,15 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 122 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 122 + Density (g/cm³) = 0.99708 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.417e-09 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.417e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -201,7 +200,7 @@ Reading input data for simulation 2. 120 por_clay = 0.159 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 151 correct_$ = ' false' 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' @@ -216,7 +215,7 @@ Reading input data for simulation 2. 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) - 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells @@ -437,8 +436,8 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 29068 - Density (g/cm³) = 1.01168 + Specific Conductance (µS/cm, 23°C) = 29068 + Density (g/cm³) = 1.01168 Volume (L) = 0.20146 Viscosity (mPa s) = 0.96933 Activity of water = 0.990 @@ -446,7 +445,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Mass of water (kg) = 2.000e-01 Total carbon (mol/kg) = 4.808e-04 Total CO2 (mol/kg) = 4.808e-04 - Temperature (°C) = 23.00 + Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Iterations = 6 diff --git a/ex22.out b/ex22.out index f5e62278..3ba17252 100644 --- a/ex22.out +++ b/ex22.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -243,11 +244,11 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance - pe = 14.674 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 171 + pe = 14.672 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 165 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 - Viscosity (mPa s) = 0.89000 + Viscosity (mPa s) = 0.89006 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.384e-04 Mass of water (kg) = 1.000e+00 @@ -270,22 +271,22 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.338 -120.338 0.000 35.47 + CH4 0.000e+00 0.000e+00 -120.321 -120.321 0.000 35.47 C(4) 4.161e-01 CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 - HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.55 - CO3-2 5.227e-11 4.755e-11 -10.282 -10.323 -0.041 -4.00 -H(0) 1.149e-39 - H2 5.743e-40 5.743e-40 -39.241 -39.241 0.000 28.60 -O(0) 2.429e-14 - O2 1.214e-14 1.214e-14 -13.916 -13.916 0.000 30.38 + HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.61 + CO3-2 5.227e-11 4.754e-11 -10.282 -10.323 -0.041 -3.86 +H(0) 1.160e-39 + H2 5.798e-40 5.798e-40 -39.237 -39.237 0.000 28.60 +O(0) 2.383e-14 + O2 1.191e-14 1.192e-14 -13.924 -13.924 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) - CH4(g) -117.53 -120.34 -2.81 CH4 + CH4(g) -117.51 -120.32 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 @@ -337,13 +338,13 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance - pe = 14.739 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 231 + pe = 14.793 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 218 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 - Viscosity (mPa s) = 0.88987 + Viscosity (mPa s) = 0.88995 Activity of water = 0.987 - Ionic strength (mol/kgw) = 5.902e-04 + Ionic strength (mol/kgw) = 5.901e-04 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.506e-01 @@ -360,30 +361,30 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.902e-04 5.747e-04 -3.229 -3.241 -0.012 0.00 - OH- 1.828e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 + H+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00 + OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.592 -119.592 0.000 35.49 + CH4 0.000e+00 0.000e+00 -120.022 -120.022 0.000 35.49 C(4) 7.506e-01 CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 - HCO3- 5.902e-04 5.742e-04 -3.229 -3.241 -0.012 24.57 - CO3-2 5.381e-11 4.824e-11 -10.269 -10.317 -0.047 -3.87 -H(0) 1.508e-39 - H2 7.538e-40 7.539e-40 -39.123 -39.123 0.000 28.59 -O(0) 1.357e-14 - O2 6.786e-15 6.787e-15 -14.168 -14.168 0.000 30.36 + HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.66 + CO3-2 5.380e-11 4.823e-11 -10.269 -10.317 -0.047 -3.73 +H(0) 1.177e-39 + H2 5.884e-40 5.885e-40 -39.230 -39.230 0.000 28.59 +O(0) 2.227e-14 + O2 1.114e-14 1.114e-14 -13.953 -13.953 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) - CH4(g) -116.77 -119.59 -2.82 CH4 + CH4(g) -117.20 -120.02 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 - H2(g) -36.01 -39.12 -3.11 H2 + H2(g) -36.12 -39.23 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 - O2(g) -11.26 -14.17 -2.91 O2 + O2(g) -11.05 -13.95 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -431,11 +432,11 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 2.399 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 267 + pe = 14.865 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 248 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 - Viscosity (mPa s) = 0.88974 + Viscosity (mPa s) = 0.88983 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 @@ -445,7 +446,7 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 Pressure (atm) = 37.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 28 Total H = 1.110073e+02 Total O = 5.750746e+01 @@ -454,30 +455,30 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.833e-04 6.642e-04 -3.165 -3.178 -0.012 0.00 + H+ 6.833e-04 6.641e-04 -3.165 -3.178 -0.012 0.00 OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 -C(-4) 5.646e-21 - CH4 5.646e-21 5.647e-21 -20.248 -20.248 0.000 35.51 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.972 -119.972 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 - HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.59 - CO3-2 5.495e-11 4.887e-11 -10.260 -10.311 -0.051 -3.76 -H(0) 9.525e-15 - H2 4.763e-15 4.763e-15 -14.322 -14.322 0.000 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.784 -63.784 0.000 30.35 + HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.70 + CO3-2 5.494e-11 4.887e-11 -10.260 -10.311 -0.051 -3.61 +H(0) 1.117e-39 + H2 5.584e-40 5.585e-40 -39.253 -39.253 0.000 28.59 +O(0) 2.393e-14 + O2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) - CH4(g) -17.42 -20.25 -2.82 CH4 + CH4(g) -117.15 -119.97 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 - H2(g) -11.20 -14.32 -3.12 H2 + H2(g) -36.13 -39.25 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 - O2(g) -60.87 -63.78 -2.91 O2 + O2(g) -11.01 -13.92 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -525,13 +526,13 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 2.323 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 290 + pe = 14.877 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 267 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 - Viscosity (mPa s) = 0.88964 + Viscosity (mPa s) = 0.88973 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.423e-04 + Ionic strength (mol/kgw) = 7.422e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.177e+00 @@ -548,30 +549,30 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.423e-04 7.207e-04 -3.129 -3.142 -0.013 0.00 + H+ 7.422e-04 7.206e-04 -3.129 -3.142 -0.013 0.00 OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 -C(-4) 5.128e-20 - CH4 5.128e-20 5.129e-20 -19.290 -19.290 0.000 35.52 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.727 -119.727 0.000 35.52 C(4) 1.177e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 - HCO3- 7.423e-04 7.201e-04 -3.129 -3.143 -0.013 24.61 - CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.66 -H(0) 1.576e-14 - H2 7.881e-15 7.882e-15 -14.103 -14.103 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.233 -64.233 0.000 30.33 + HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.73 + CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.52 +H(0) 1.226e-39 + H2 6.128e-40 6.130e-40 -39.213 -39.213 0.000 28.58 +O(0) 1.936e-14 + O2 9.678e-15 9.679e-15 -14.014 -14.014 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) - CH4(g) -16.46 -19.29 -2.83 CH4 + CH4(g) -116.90 -119.73 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 - H2(g) -10.98 -14.10 -3.12 H2 + H2(g) -36.09 -39.21 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 - O2(g) -61.32 -64.23 -2.92 O2 + O2(g) -11.10 -14.01 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -619,13 +620,13 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance - pe = 2.189 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 + pe = 14.890 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 278 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 - Viscosity (mPa s) = 0.88955 + Viscosity (mPa s) = 0.88965 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.784e-04 + Ionic strength (mol/kgw) = 7.783e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.288e+00 @@ -642,30 +643,30 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.784e-04 7.553e-04 -3.109 -3.122 -0.013 0.00 - OH- 1.420e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 + H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00 + OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 -C(-4) 9.496e-19 - CH4 9.496e-19 9.498e-19 -18.022 -18.022 0.000 35.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.53 C(4) 1.288e+00 CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 - HCO3- 7.784e-04 7.546e-04 -3.109 -3.122 -0.014 24.62 - CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.59 -H(0) 3.177e-14 - H2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.850 -64.850 0.000 30.32 + HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.76 + CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.44 +H(0) 1.260e-39 + H2 6.298e-40 6.299e-40 -39.201 -39.201 0.000 28.58 +O(0) 1.797e-14 + O2 8.983e-15 8.984e-15 -14.047 -14.047 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) - CH4(g) -15.19 -18.02 -2.84 CH4 + CH4(g) -116.79 -119.63 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 - H2(g) -10.67 -13.80 -3.13 H2 + H2(g) -36.07 -39.20 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 - O2(g) -61.93 -64.85 -2.92 O2 + O2(g) -11.13 -14.05 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -713,13 +714,13 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance - pe = 2.270 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 313 + pe = 14.943 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 284 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 - Viscosity (mPa s) = 0.88949 + Viscosity (mPa s) = 0.88959 Activity of water = 0.978 - Ionic strength (mol/kgw) = 7.990e-04 + Ionic strength (mol/kgw) = 7.989e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.352e+00 @@ -736,30 +737,30 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.990e-04 7.750e-04 -3.097 -3.111 -0.013 0.00 - OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89 + H+ 7.989e-04 7.748e-04 -3.098 -3.111 -0.013 0.00 + OH- 1.390e-11 1.347e-11 -10.857 -10.871 -0.014 -3.89 H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 -C(-4) 2.711e-19 - CH4 2.711e-19 2.712e-19 -18.567 -18.567 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.948 -119.948 0.000 35.54 C(4) 1.352e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 - HCO3- 7.990e-04 7.742e-04 -3.097 -3.111 -0.014 24.62 - CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.54 -H(0) 2.285e-14 - H2 1.142e-14 1.143e-14 -13.942 -13.942 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.570 -64.570 0.000 30.31 + HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.77 + CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.39 +H(0) 1.032e-39 + H2 5.158e-40 5.159e-40 -39.288 -39.287 0.000 28.58 +O(0) 2.643e-14 + O2 1.321e-14 1.322e-14 -13.879 -13.879 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) - CH4(g) -15.73 -18.57 -2.84 CH4 + CH4(g) -117.11 -119.95 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 - H2(g) -10.81 -13.94 -3.13 H2 + H2(g) -36.16 -39.29 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 - O2(g) -61.65 -64.57 -2.92 O2 + O2(g) -10.95 -13.88 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -807,13 +808,13 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 2.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.977 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 287 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 - Viscosity (mPa s) = 0.88945 + Viscosity (mPa s) = 0.88955 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.094e-04 + Ionic strength (mol/kgw) = 8.092e-04 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.384e+00 @@ -830,30 +831,30 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.094e-04 7.849e-04 -3.092 -3.105 -0.013 0.00 + H+ 8.092e-04 7.847e-04 -3.092 -3.105 -0.013 0.00 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.054e-19 - CH4 1.054e-19 1.055e-19 -18.977 -18.977 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.171 -120.171 0.000 35.54 C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 - HCO3- 8.094e-04 7.841e-04 -3.092 -3.106 -0.014 24.63 - CO3-2 5.715e-11 5.035e-11 -10.243 -10.298 -0.055 -3.51 -H(0) 1.789e-14 - H2 8.945e-15 8.947e-15 -14.048 -14.048 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.361 -64.361 0.000 30.31 + HCO3- 8.092e-04 7.839e-04 -3.092 -3.106 -0.014 24.78 + CO3-2 5.716e-11 5.035e-11 -10.243 -10.298 -0.055 -3.36 +H(0) 8.998e-40 + H2 4.499e-40 4.500e-40 -39.347 -39.347 0.000 28.58 +O(0) 3.445e-14 + O2 1.723e-14 1.723e-14 -13.764 -13.764 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) - CH4(g) -16.14 -18.98 -2.84 CH4 + CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 - H2(g) -10.92 -14.05 -3.13 H2 + H2(g) -36.21 -39.35 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 - O2(g) -61.43 -64.36 -2.93 O2 + O2(g) -10.84 -13.76 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -901,15 +902,15 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 2.504 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.980 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.132e-04 + Ionic strength (mol/kgw) = 8.131e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.395e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.04 @@ -924,30 +925,30 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.132e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 - OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H+ 8.131e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 4.274e-21 - CH4 4.274e-21 4.275e-21 -20.369 -20.369 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.173 -120.173 0.000 35.54 C(4) 1.395e+00 CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.132e-04 7.878e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 8.001e-15 - H2 4.001e-15 4.001e-15 -14.398 -14.398 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.663 -63.663 0.000 30.31 + HCO3- 8.131e-04 7.876e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 8.956e-40 + H2 4.478e-40 4.479e-40 -39.349 -39.349 0.000 28.58 +O(0) 3.466e-14 + O2 1.733e-14 1.733e-14 -13.761 -13.761 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -17.53 -20.37 -2.84 CH4 + CH4(g) -117.33 -120.17 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 - H2(g) -11.26 -14.40 -3.13 H2 + H2(g) -36.22 -39.35 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 - O2(g) -60.74 -63.66 -2.93 O2 + O2(g) -10.83 -13.76 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -995,21 +996,21 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 2.558 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.928 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.136e-04 + Ionic strength (mol/kgw) = 8.134e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.20 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 + Iterations = 44 Total H = 1.109899e+02 Total O = 5.828669e+01 @@ -1018,30 +1019,30 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.136e-04 7.889e-04 -3.090 -3.103 -0.013 0.00 - OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87 + H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.609e-21 - CH4 1.609e-21 1.610e-21 -20.793 -20.793 0.000 35.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.759 -119.759 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 - HCO3- 8.136e-04 7.881e-04 -3.090 -3.103 -0.014 24.63 - CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 6.266e-15 - H2 3.133e-15 3.134e-15 -14.504 -14.504 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.451 -63.451 0.000 30.31 + HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.79 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.136e-39 + H2 5.681e-40 5.682e-40 -39.246 -39.245 0.000 28.58 +O(0) 2.152e-14 + O2 1.076e-14 1.076e-14 -13.968 -13.968 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -17.95 -20.79 -2.84 CH4 + CH4(g) -116.92 -119.76 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -11.37 -14.50 -3.13 H2 + H2(g) -36.11 -39.25 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 - O2(g) -60.52 -63.45 -2.93 O2 + O2(g) -11.04 -13.97 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1089,21 +1090,21 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.740 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.901 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.134e-04 + Ionic strength (mol/kgw) = 8.133e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.396e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.19 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 + Iterations = 43 Total H = 1.109846e+02 Total O = 5.828280e+01 @@ -1112,30 +1113,30 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.134e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.133e-04 7.886e-04 -3.090 -3.103 -0.013 0.00 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -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 -118.250 -118.250 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.538 -119.538 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.63 - CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 2.709e-39 - H2 1.355e-39 1.355e-39 -38.868 -38.868 0.000 28.58 -O(0) 3.786e-15 - O2 1.893e-15 1.893e-15 -14.723 -14.723 0.000 30.31 + HCO3- 8.133e-04 7.878e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.291e-39 + H2 6.453e-40 6.454e-40 -39.190 -39.190 0.000 28.58 +O(0) 1.668e-14 + O2 8.341e-15 8.343e-15 -14.079 -14.079 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.41 -118.25 -2.84 CH4 + CH4(g) -116.70 -119.54 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -35.73 -38.87 -3.13 H2 + H2(g) -36.06 -39.19 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 - O2(g) -11.80 -14.72 -2.93 O2 + O2(g) -11.15 -14.08 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1183,21 +1184,21 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.912 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.638 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 289 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.130e-04 + Ionic strength (mol/kgw) = 8.129e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.394e+00 Temperature (°C) = 25.00 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 47 Total H = 1.109786e+02 Total O = 5.827687e+01 @@ -1206,30 +1207,30 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.130e-04 7.884e-04 -3.090 -3.103 -0.013 0.00 + H+ 8.129e-04 7.882e-04 -3.090 -3.103 -0.013 0.00 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -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 -119.630 -119.630 0.000 35.54 + CH4 0.000e+00 0.000e+00 -117.437 -117.437 0.000 35.54 C(4) 1.394e+00 CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 - HCO3- 8.130e-04 7.876e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 1.224e-39 - H2 6.122e-40 6.123e-40 -39.213 -39.213 0.000 28.58 -O(0) 1.854e-14 - O2 9.269e-15 9.271e-15 -14.033 -14.033 0.000 30.31 + HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 4.327e-39 + H2 2.163e-39 2.164e-39 -38.665 -38.665 0.000 28.58 +O(0) 1.484e-15 + O2 7.422e-16 7.423e-16 -15.129 -15.129 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.79 -119.63 -2.84 CH4 + CH4(g) -114.59 -117.44 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.08 -39.21 -3.13 H2 + H2(g) -35.53 -38.66 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 - O2(g) -11.11 -14.03 -2.93 O2 + O2(g) -12.20 -15.13 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1277,13 +1278,13 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.963 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 2.312 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.125e-04 + Ionic strength (mol/kgw) = 8.123e-04 Mass of water (kg) = 9.996e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.392e+00 @@ -1291,7 +1292,7 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 58 Total H = 1.109717e+02 Total O = 5.826914e+01 @@ -1300,30 +1301,30 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.125e-04 7.878e-04 -3.090 -3.104 -0.013 0.00 + H+ 8.123e-04 7.877e-04 -3.090 -3.104 -0.013 0.00 OH- 1.373e-11 1.329e-11 -10.862 -10.876 -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 -120.042 -120.042 0.000 35.54 +C(-4) 1.454e-19 + CH4 1.454e-19 1.455e-19 -18.837 -18.837 0.000 35.54 C(4) 1.392e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 - HCO3- 8.125e-04 7.871e-04 -3.090 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.664e-40 - H2 4.832e-40 4.833e-40 -39.316 -39.316 0.000 28.58 -O(0) 2.976e-14 - O2 1.488e-14 1.488e-14 -13.827 -13.827 0.000 30.31 + HCO3- 8.123e-04 7.869e-04 -3.090 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.933e-14 + H2 9.667e-15 9.669e-15 -14.015 -14.015 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.430 -64.430 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.20 -120.04 -2.84 CH4 + CH4(g) -15.99 -18.84 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 - H2(g) -36.18 -39.32 -3.13 H2 + H2(g) -10.88 -14.01 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 - O2(g) -10.90 -13.83 -2.93 O2 + O2(g) -61.50 -64.43 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1371,13 +1372,13 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.958 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 318 + pe = 14.806 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.118e-04 + Ionic strength (mol/kgw) = 8.116e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.390e+00 @@ -1385,7 +1386,7 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 60 Total H = 1.109639e+02 Total O = 5.826024e+01 @@ -1394,30 +1395,30 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.118e-04 7.872e-04 -3.091 -3.104 -0.013 0.00 - OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87 + H+ 8.116e-04 7.870e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.374e-11 1.331e-11 -10.862 -10.876 -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 -120.006 -120.006 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.793 -118.793 0.000 35.54 C(4) 1.390e+00 CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 - HCO3- 8.118e-04 7.864e-04 -3.091 -3.104 -0.014 24.63 - CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.870e-40 - H2 4.935e-40 4.936e-40 -39.307 -39.307 0.000 28.58 -O(0) 2.853e-14 - O2 1.427e-14 1.427e-14 -13.846 -13.846 0.000 30.31 + HCO3- 8.116e-04 7.863e-04 -3.091 -3.104 -0.014 24.79 + CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 1.984e-39 + H2 9.922e-40 9.923e-40 -39.003 -39.003 0.000 28.58 +O(0) 7.060e-15 + O2 3.530e-15 3.531e-15 -14.452 -14.452 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.16 -120.01 -2.84 CH4 + CH4(g) -115.95 -118.79 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.17 -39.31 -3.13 H2 + H2(g) -35.87 -39.00 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 - O2(g) -10.92 -13.85 -2.93 O2 + O2(g) -11.53 -14.45 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1465,13 +1466,13 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.718 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.112e-04 + Ionic strength (mol/kgw) = 8.110e-04 Mass of water (kg) = 9.995e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.387e+00 @@ -1488,30 +1489,30 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.112e-04 7.866e-04 -3.091 -3.104 -0.013 0.00 - OH- 1.375e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 + H+ 8.110e-04 7.864e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.375e-11 1.332e-11 -10.862 -10.876 -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 -120.273 -120.273 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.092 -118.092 0.000 35.54 C(4) 1.387e+00 CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 - HCO3- 8.112e-04 7.858e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 8.470e-40 - H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.58 -O(0) 3.876e-14 - O2 1.938e-14 1.938e-14 -13.713 -13.713 0.000 30.31 + HCO3- 8.110e-04 7.856e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 +H(0) 2.972e-39 + H2 1.486e-39 1.486e-39 -38.828 -38.828 0.000 28.58 +O(0) 3.147e-15 + O2 1.573e-15 1.574e-15 -14.803 -14.803 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.43 -120.27 -2.84 CH4 + CH4(g) -115.25 -118.09 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -36.24 -39.37 -3.13 H2 + H2(g) -35.69 -38.83 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 - O2(g) -10.79 -13.71 -2.93 O2 + O2(g) -11.88 -14.80 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1559,13 +1560,13 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.960 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.909 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 - Viscosity (mPa s) = 0.88943 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.106e-04 + Ionic strength (mol/kgw) = 8.105e-04 Mass of water (kg) = 9.994e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.386e+00 @@ -1582,30 +1583,30 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.106e-04 7.861e-04 -3.091 -3.105 -0.013 0.00 + H+ 8.105e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.031 -120.031 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.621 -119.621 0.000 35.54 C(4) 1.386e+00 CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 - HCO3- 8.106e-04 7.853e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 9.736e-40 - H2 4.868e-40 4.869e-40 -39.313 -39.313 0.000 28.58 -O(0) 2.933e-14 - O2 1.466e-14 1.467e-14 -13.834 -13.834 0.000 30.31 + HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 1.233e-39 + H2 6.164e-40 6.165e-40 -39.210 -39.210 0.000 28.58 +O(0) 1.829e-14 + O2 9.147e-15 9.149e-15 -14.039 -14.039 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.19 -120.03 -2.84 CH4 + CH4(g) -116.78 -119.62 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.18 -39.31 -3.13 H2 + H2(g) -36.08 -39.21 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 - O2(g) -10.91 -13.83 -2.93 O2 + O2(g) -11.11 -14.04 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1653,13 +1654,13 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.925 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 317 + pe = 14.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 1.01265 - Volume (L) = 1.04695 - Viscosity (mPa s) = 0.88943 + Volume (L) = 1.04696 + Viscosity (mPa s) = 0.88954 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.104e-04 + Ionic strength (mol/kgw) = 8.102e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.385e+00 @@ -1676,30 +1677,30 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.104e-04 7.859e-04 -3.091 -3.105 -0.013 0.00 - OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 + H+ 8.102e-04 7.857e-04 -3.091 -3.105 -0.013 0.00 + OH- 1.377e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.745 -119.744 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.54 C(4) 1.385e+00 CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 - HCO3- 8.104e-04 7.851e-04 -3.091 -3.105 -0.014 24.63 - CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.49 -H(0) 1.148e-39 - H2 5.742e-40 5.744e-40 -39.241 -39.241 0.000 28.58 -O(0) 2.108e-14 - O2 1.054e-14 1.054e-14 -13.977 -13.977 0.000 30.31 + HCO3- 8.102e-04 7.849e-04 -3.091 -3.105 -0.014 24.79 + CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 +H(0) 1.012e-39 + H2 5.058e-40 5.059e-40 -39.296 -39.296 0.000 28.58 +O(0) 2.717e-14 + O2 1.359e-14 1.359e-14 -13.867 -13.867 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.90 -119.74 -2.84 CH4 + CH4(g) -117.12 -119.96 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.11 -39.24 -3.13 H2 + H2(g) -36.16 -39.30 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 - O2(g) -11.05 -13.98 -2.93 O2 + O2(g) -10.94 -13.87 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1747,13 +1748,13 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 14.876 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 319 + pe = 14.961 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88937 + Viscosity (mPa s) = 0.88947 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.156e-04 + Ionic strength (mol/kgw) = 8.154e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.395e+00 @@ -1770,30 +1771,30 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.156e-04 7.909e-04 -3.089 -3.102 -0.013 0.00 - OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86 + H+ 8.154e-04 7.907e-04 -3.089 -3.102 -0.013 0.00 + OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.86 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.338 -119.338 0.000 35.55 + CH4 0.000e+00 0.000e+00 -120.015 -120.014 0.000 35.55 C(4) 1.395e+00 CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 - HCO3- 8.156e-04 7.901e-04 -3.089 -3.102 -0.014 24.64 - CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.45 -H(0) 1.443e-39 - H2 7.215e-40 7.216e-40 -39.142 -39.142 0.000 28.57 -O(0) 1.320e-14 - O2 6.601e-15 6.602e-15 -14.180 -14.180 0.000 30.30 + HCO3- 8.154e-04 7.899e-04 -3.089 -3.102 -0.014 24.81 + CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.30 +H(0) 9.773e-40 + H2 4.886e-40 4.887e-40 -39.311 -39.311 0.000 28.57 +O(0) 2.878e-14 + O2 1.439e-14 1.439e-14 -13.842 -13.842 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) - CH4(g) -116.49 -119.34 -2.85 CH4 + CH4(g) -117.17 -120.01 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 - H2(g) -36.01 -39.14 -3.14 H2 + H2(g) -36.17 -39.31 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 - O2(g) -11.25 -14.18 -2.93 O2 + O2(g) -10.91 -13.84 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1841,13 +1842,13 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 14.946 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 323 + pe = 14.914 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 293 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88926 + Viscosity (mPa s) = 0.88936 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.247e-04 + Ionic strength (mol/kgw) = 8.244e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.411e+00 @@ -1864,30 +1865,30 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.247e-04 7.995e-04 -3.084 -3.097 -0.013 0.00 + H+ 8.244e-04 7.993e-04 -3.084 -3.097 -0.013 0.00 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.859 -119.859 0.000 35.56 + CH4 0.000e+00 0.000e+00 -119.602 -119.602 0.000 35.56 C(4) 1.411e+00 CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 - HCO3- 8.247e-04 7.987e-04 -3.084 -3.098 -0.014 24.65 - CO3-2 5.829e-11 5.130e-11 -10.234 -10.290 -0.056 -3.36 -H(0) 1.058e-39 - H2 5.289e-40 5.290e-40 -39.277 -39.277 0.000 28.57 -O(0) 2.406e-14 - O2 1.203e-14 1.203e-14 -13.920 -13.920 0.000 30.29 + HCO3- 8.244e-04 7.985e-04 -3.084 -3.098 -0.014 24.84 + CO3-2 5.830e-11 5.130e-11 -10.234 -10.290 -0.056 -3.21 +H(0) 1.226e-39 + H2 6.131e-40 6.132e-40 -39.212 -39.212 0.000 28.57 +O(0) 1.790e-14 + O2 8.949e-15 8.951e-15 -14.048 -14.048 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) - CH4(g) -117.01 -119.86 -2.85 CH4 + CH4(g) -116.75 -119.60 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 - H2(g) -36.14 -39.28 -3.14 H2 + H2(g) -36.07 -39.21 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 - O2(g) -10.98 -13.92 -2.93 O2 + O2(g) -11.11 -14.05 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1935,13 +1936,13 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance - pe = 14.965 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 328 + pe = 14.977 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 297 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 - Viscosity (mPa s) = 0.88911 + Viscosity (mPa s) = 0.88921 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.371e-04 + Ionic strength (mol/kgw) = 8.368e-04 Mass of water (kg) = 9.989e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.432e+00 @@ -1958,30 +1959,30 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.371e-04 8.115e-04 -3.077 -3.091 -0.014 0.00 - OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77 + H+ 8.368e-04 8.111e-04 -3.077 -3.091 -0.014 0.00 + OH- 1.368e-11 1.324e-11 -10.864 -10.878 -0.014 -3.77 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.58 + CH4 0.000e+00 0.000e+00 -120.056 -120.056 0.000 35.58 C(4) 1.432e+00 CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 - HCO3- 8.371e-04 8.106e-04 -3.077 -3.091 -0.014 24.67 - CO3-2 5.927e-11 5.212e-11 -10.227 -10.283 -0.056 -3.23 -H(0) 9.805e-40 - H2 4.902e-40 4.903e-40 -39.310 -39.310 0.000 28.56 -O(0) 2.715e-14 - O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.26 + HCO3- 8.368e-04 8.103e-04 -3.077 -3.091 -0.014 24.89 + CO3-2 5.929e-11 5.213e-11 -10.227 -10.283 -0.056 -3.08 +H(0) 9.303e-40 + H2 4.651e-40 4.652e-40 -39.332 -39.332 0.000 28.56 +O(0) 3.016e-14 + O2 1.508e-14 1.508e-14 -13.822 -13.821 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) - CH4(g) -117.10 -119.96 -2.86 CH4 + CH4(g) -117.20 -120.06 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 - H2(g) -36.16 -39.31 -3.15 H2 + H2(g) -36.18 -39.33 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 - O2(g) -10.92 -13.87 -2.94 O2 + O2(g) -10.88 -13.82 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2028,14 +2029,14 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 ----------------------------Description of solution---------------------------- - pH = 3.082 Charge balance - pe = 15.021 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 334 + pH = 3.083 Charge balance + pe = 14.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 303 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 - Viscosity (mPa s) = 0.88890 + Viscosity (mPa s) = 0.88900 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.537e-04 + Ionic strength (mol/kgw) = 8.532e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.457e+00 @@ -2043,7 +2044,7 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 Pressure (atm) = 114.16 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 62 + Iterations = 61 Total H = 1.108839e+02 Total O = 5.835300e+01 @@ -2052,30 +2053,30 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.537e-04 8.273e-04 -3.069 -3.082 -0.014 0.00 - OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70 + H+ 8.532e-04 8.268e-04 -3.069 -3.083 -0.014 0.00 + OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.70 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.347 -120.347 0.000 35.61 + CH4 0.000e+00 0.000e+00 -119.713 -119.713 0.000 35.61 C(4) 1.457e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 - HCO3- 8.537e-04 8.264e-04 -3.069 -3.083 -0.014 24.69 - CO3-2 6.065e-11 5.326e-11 -10.217 -10.274 -0.056 -3.06 -H(0) 7.714e-40 - H2 3.857e-40 3.858e-40 -39.414 -39.414 0.000 28.55 -O(0) 4.206e-14 - O2 2.103e-14 2.103e-14 -13.677 -13.677 0.000 30.24 + HCO3- 8.532e-04 8.259e-04 -3.069 -3.083 -0.014 24.95 + CO3-2 6.067e-11 5.329e-11 -10.217 -10.273 -0.056 -2.90 +H(0) 1.111e-39 + H2 5.555e-40 5.556e-40 -39.255 -39.255 0.000 28.55 +O(0) 2.028e-14 + O2 1.014e-14 1.014e-14 -13.994 -13.994 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) - CH4(g) -117.47 -120.35 -2.87 CH4 + CH4(g) -116.84 -119.71 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 - H2(g) -36.26 -39.41 -3.16 H2 + H2(g) -36.10 -39.26 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 - O2(g) -10.72 -13.68 -2.95 O2 + O2(g) -11.04 -13.99 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2123,13 +2124,13 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance - pe = 15.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 343 + pe = 14.978 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 311 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 - Viscosity (mPa s) = 0.88865 + Viscosity (mPa s) = 0.88875 Activity of water = 0.975 - Ionic strength (mol/kgw) = 8.750e-04 + Ionic strength (mol/kgw) = 8.742e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.488e+00 @@ -2146,30 +2147,30 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.750e-04 8.477e-04 -3.058 -3.072 -0.014 0.00 - OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61 + H+ 8.742e-04 8.470e-04 -3.058 -3.072 -0.014 0.00 + OH- 1.363e-11 1.318e-11 -10.866 -10.880 -0.014 -3.61 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.580 -120.580 0.000 35.64 + CH4 0.000e+00 0.000e+00 -119.928 -119.928 0.000 35.64 C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 - HCO3- 8.750e-04 8.468e-04 -3.058 -3.072 -0.014 24.73 - CO3-2 6.251e-11 5.483e-11 -10.204 -10.261 -0.057 -2.83 -H(0) 6.571e-40 - H2 3.285e-40 3.286e-40 -39.483 -39.483 0.000 28.54 -O(0) 5.476e-14 - O2 2.738e-14 2.739e-14 -13.563 -13.562 0.000 30.20 + HCO3- 8.742e-04 8.461e-04 -3.058 -3.073 -0.014 25.03 + CO3-2 6.256e-11 5.487e-11 -10.204 -10.261 -0.057 -2.66 +H(0) 9.564e-40 + H2 4.782e-40 4.783e-40 -39.320 -39.320 0.000 28.54 +O(0) 2.585e-14 + O2 1.292e-14 1.293e-14 -13.889 -13.889 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) - CH4(g) -117.69 -120.58 -2.89 CH4 + CH4(g) -117.04 -119.93 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 - H2(g) -36.31 -39.48 -3.17 H2 + H2(g) -36.15 -39.32 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 - O2(g) -10.60 -13.56 -2.97 O2 + O2(g) -10.92 -13.89 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2224,21 +2225,21 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance - pe = 16.076 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 353 + pe = 15.552 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 320 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 - Viscosity (mPa s) = 0.88835 + Viscosity (mPa s) = 0.88844 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.022e-04 + Ionic strength (mol/kgw) = 9.010e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.523e+00 Temperature (°C) = 25.00 Pressure (atm) = 175.50 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 (141 overall) + Iterations = 48 (149 overall) Total H = 1.108565e+02 Total O = 5.846928e+01 @@ -2247,30 +2248,30 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.022e-04 8.736e-04 -3.045 -3.059 -0.014 0.00 - OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49 + H+ 9.010e-04 8.725e-04 -3.045 -3.059 -0.014 0.00 + OH- 1.363e-11 1.317e-11 -10.866 -10.880 -0.015 -3.49 H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.619 -128.619 0.000 35.68 + CH4 0.000e+00 0.000e+00 -124.435 -124.435 0.000 35.68 C(4) 1.523e+00 CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 - HCO3- 9.022e-04 8.727e-04 -3.045 -3.059 -0.014 24.77 - CO3-2 6.500e-11 5.692e-11 -10.187 -10.245 -0.058 -2.53 + HCO3- 9.010e-04 8.715e-04 -3.045 -3.060 -0.014 25.14 + CO3-2 6.509e-11 5.700e-11 -10.186 -10.244 -0.058 -2.36 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.508 -41.507 0.000 28.53 -O(0) 5.684e-10 - O2 2.842e-10 2.842e-10 -9.546 -9.546 0.000 30.15 + H2 0.000e+00 0.000e+00 -40.461 -40.461 0.000 28.53 +O(0) 4.595e-12 + O2 2.298e-12 2.298e-12 -11.639 -11.639 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) - CH4(g) -125.71 -128.62 -2.91 CH4 + CH4(g) -121.52 -124.43 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 - H2(g) -38.32 -41.51 -3.19 H2 + H2(g) -37.27 -40.46 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 - O2(g) -6.56 -9.55 -2.99 O2 + O2(g) -8.65 -11.64 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2324,54 +2325,54 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 ----------------------------Description of solution---------------------------- - pH = 3.043 Charge balance - pe = 16.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 367 + pH = 3.044 Charge balance + pe = 16.115 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 333 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 - Viscosity (mPa s) = 0.88802 + Viscosity (mPa s) = 0.88812 Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.364e-04 + Ionic strength (mol/kgw) = 9.345e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.562e+00 Temperature (°C) = 25.00 Pressure (atm) = 220.47 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 38 (139 overall) Total H = 1.108430e+02 - Total O = 5.854161e+01 + Total O = 5.854160e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00 - OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34 + H+ 9.345e-04 9.045e-04 -3.029 -3.044 -0.014 0.00 + OH- 1.365e-11 1.319e-11 -10.865 -10.880 -0.015 -3.34 H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.630 -128.630 0.000 35.73 + CH4 0.000e+00 0.000e+00 -128.831 -128.831 0.000 35.73 C(4) 1.562e+00 CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 - HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.82 - CO3-2 6.829e-11 5.967e-11 -10.166 -10.224 -0.059 -2.16 + HCO3- 9.345e-04 9.035e-04 -3.029 -3.044 -0.015 25.28 + CO3-2 6.845e-11 5.982e-11 -10.165 -10.223 -0.059 -1.98 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.528 -41.528 0.000 28.51 -O(0) 5.685e-10 - O2 2.842e-10 2.843e-10 -9.546 -9.546 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.579 -41.578 0.000 28.51 +O(0) 7.163e-10 + O2 3.582e-10 3.582e-10 -9.446 -9.446 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) - CH4(g) -125.69 -128.63 -2.94 CH4 + CH4(g) -125.89 -128.83 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 - H2(g) -38.32 -41.53 -3.21 H2 + H2(g) -38.37 -41.58 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 - O2(g) -6.54 -9.55 -3.01 O2 + O2(g) -6.44 -9.45 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2425,54 +2426,54 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 ----------------------------Description of solution---------------------------- - pH = 3.023 Charge balance - pe = 16.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 384 + pH = 3.025 Charge balance + pe = 16.133 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 349 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 - Viscosity (mPa s) = 0.88771 + Viscosity (mPa s) = 0.88780 Activity of water = 0.973 - Ionic strength (mol/kgw) = 9.794e-04 + Ionic strength (mol/kgw) = 9.763e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 25.00 Pressure (atm) = 277.89 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108300e+02 - Total O = 5.862319e+01 + Total O = 5.862318e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00 - OH- 1.366e-11 1.319e-11 -10.865 -10.880 -0.015 -3.15 + H+ 9.763e-04 9.444e-04 -3.010 -3.025 -0.014 0.00 + OH- 1.370e-11 1.323e-11 -10.863 -10.878 -0.015 -3.15 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 35.80 + CH4 0.000e+00 0.000e+00 -128.847 -128.846 0.000 35.80 C(4) 1.607e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 - HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.89 - CO3-2 7.261e-11 6.329e-11 -10.139 -10.199 -0.060 -1.70 + HCO3- 9.763e-04 9.433e-04 -3.010 -3.025 -0.015 25.45 + CO3-2 7.290e-11 6.355e-11 -10.137 -10.197 -0.060 -1.51 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.555 -41.555 0.000 28.48 -O(0) 5.685e-10 - O2 2.843e-10 2.843e-10 -9.546 -9.546 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.605 -41.605 0.000 28.48 +O(0) 7.164e-10 + O2 3.582e-10 3.583e-10 -9.446 -9.446 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 278 atm) - CH4(g) -125.67 -128.65 -2.98 CH4 + CH4(g) -125.87 -128.85 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 - H2(g) -38.31 -41.55 -3.24 H2 + H2(g) -38.36 -41.60 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 - O2(g) -6.51 -9.55 -3.04 O2 + O2(g) -6.41 -9.45 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2526,54 +2527,54 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 ----------------------------Description of solution---------------------------- - pH = 3.000 Charge balance - pe = 16.130 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 405 + pH = 3.003 Charge balance + pe = 16.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 368 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 - Viscosity (mPa s) = 0.88747 + Viscosity (mPa s) = 0.88755 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.033e-03 + Ionic strength (mol/kgw) = 1.028e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.655e+00 Temperature (°C) = 25.00 Pressure (atm) = 350.70 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 36 (137 overall) Total H = 1.108178e+02 - Total O = 5.871355e+01 + Total O = 5.871354e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.033e-03 9.990e-04 -2.986 -3.000 -0.015 0.00 - OH- 1.373e-11 1.325e-11 -10.862 -10.878 -0.016 -2.93 + H+ 1.028e-03 9.942e-04 -2.988 -3.003 -0.015 0.00 + OH- 1.380e-11 1.332e-11 -10.860 -10.876 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.668 -128.668 0.000 35.87 + CH4 0.000e+00 0.000e+00 -128.869 -128.869 0.000 35.87 C(4) 1.655e+00 CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 - HCO3- 1.033e-03 9.978e-04 -2.986 -3.001 -0.015 24.98 - CO3-2 7.829e-11 6.803e-11 -10.106 -10.167 -0.061 -1.13 + HCO3- 1.028e-03 9.930e-04 -2.988 -3.003 -0.015 25.66 + CO3-2 7.880e-11 6.850e-11 -10.103 -10.164 -0.061 -0.93 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.588 -41.588 0.000 28.46 -O(0) 5.686e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.46 +O(0) 7.165e-10 + O2 3.583e-10 3.583e-10 -9.446 -9.446 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 351 atm) - CH4(g) -125.64 -128.67 -3.02 CH4 + CH4(g) -125.84 -128.87 -3.02 CH4 CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 - H2(g) -38.31 -41.59 -3.28 H2 + H2(g) -38.36 -41.64 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 - O2(g) -6.47 -9.55 -3.08 O2 + O2(g) -6.37 -9.45 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2627,54 +2628,54 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 ----------------------------Description of solution---------------------------- - pH = 2.973 Charge balance - pe = 16.156 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 432 + pH = 2.976 Charge balance + pe = 16.178 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 393 Density (g/cm³) = 1.03147 - Volume (L) = 1.04040 - Viscosity (mPa s) = 0.88743 + Volume (L) = 1.04041 + Viscosity (mPa s) = 0.88750 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.102e-03 + Ionic strength (mol/kgw) = 1.094e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.707e+00 Temperature (°C) = 25.00 Pressure (atm) = 442.66 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108071e+02 - Total O = 5.881181e+01 + Total O = 5.881180e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.102e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 - OH- 1.385e-11 1.335e-11 -10.858 -10.874 -0.016 -2.66 + H+ 1.094e-03 1.056e-03 -2.961 -2.976 -0.015 0.00 + OH- 1.395e-11 1.345e-11 -10.855 -10.871 -0.016 -2.66 H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.699 -128.699 0.000 35.96 + CH4 0.000e+00 0.000e+00 -128.900 -128.899 0.000 35.96 C(4) 1.707e+00 CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 - HCO3- 1.102e-03 1.063e-03 -2.958 -2.974 -0.016 25.08 - CO3-2 8.579e-11 7.426e-11 -10.067 -10.129 -0.063 -0.45 + HCO3- 1.094e-03 1.055e-03 -2.961 -2.977 -0.016 25.91 + CO3-2 8.669e-11 7.509e-11 -10.062 -10.124 -0.062 -0.24 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.42 -O(0) 5.686e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.680 -41.680 0.000 28.42 +O(0) 7.166e-10 + O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 443 atm) - CH4(g) -125.61 -128.70 -3.08 CH4 + CH4(g) -125.82 -128.90 -3.08 CH4 CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 - H2(g) -38.31 -41.63 -3.32 H2 + H2(g) -38.36 -41.68 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 - O2(g) -6.42 -9.55 -3.13 O2 + O2(g) -6.32 -9.45 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2711,7 +2712,7 @@ Reaction 1. Total pressure: 558.75 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.95e-02 liters/mole - P * Vm / RT: 0.90094 (Compressibility Factor Z) + P * Vm / RT: 0.90095 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -2728,54 +2729,54 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 ----------------------------Description of solution---------------------------- - pH = 2.940 Charge balance - pe = 16.186 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 466 + pH = 2.945 Charge balance + pe = 16.206 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 425 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 - Viscosity (mPa s) = 0.88778 + Viscosity (mPa s) = 0.88783 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.189e-03 + Ionic strength (mol/kgw) = 1.176e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.762e+00 Temperature (°C) = 25.00 Pressure (atm) = 558.75 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 (133 overall) + Iterations = 37 (138 overall) Total H = 1.107982e+02 - Total O = 5.891647e+01 + Total O = 5.891645e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.189e-03 1.147e-03 -2.925 -2.940 -0.016 0.00 - OH- 1.403e-11 1.350e-11 -10.853 -10.870 -0.016 -2.33 + H+ 1.176e-03 1.135e-03 -2.930 -2.945 -0.015 0.00 + OH- 1.418e-11 1.366e-11 -10.848 -10.865 -0.016 -2.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.741 -128.741 0.000 36.07 + CH4 0.000e+00 0.000e+00 -128.942 -128.941 0.000 36.07 C(4) 1.762e+00 CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 - HCO3- 1.189e-03 1.146e-03 -2.925 -2.941 -0.016 25.21 - CO3-2 9.577e-11 8.253e-11 -10.019 -10.083 -0.065 0.35 + HCO3- 1.176e-03 1.133e-03 -2.930 -2.946 -0.016 26.21 + CO3-2 9.737e-11 8.398e-11 -10.012 -10.076 -0.064 0.59 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.683 -41.683 0.000 28.38 -O(0) 5.687e-10 - O2 2.843e-10 2.844e-10 -9.546 -9.546 0.000 29.70 + H2 0.000e+00 0.000e+00 -41.733 -41.733 0.000 28.38 +O(0) 7.167e-10 + O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 559 atm) - CH4(g) -125.58 -128.74 -3.16 CH4 + CH4(g) -125.78 -128.94 -3.16 CH4 CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 - H2(g) -38.30 -41.68 -3.38 H2 + H2(g) -38.35 -41.73 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 - O2(g) -6.36 -9.55 -3.19 O2 + O2(g) -6.26 -9.45 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2931,11 +2932,11 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance - pe = 12.494 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 207 + pe = 12.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 205 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 - Viscosity (mPa s) = 0.54697 + Viscosity (mPa s) = 0.54698 Activity of water = 0.995 Ionic strength (mol/kgw) = 4.059e-04 Mass of water (kg) = 9.999e-01 @@ -2958,16 +2959,16 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.546 -106.546 0.000 37.34 + CH4 0.000e+00 0.000e+00 -106.551 -106.551 0.000 37.34 C(4) 3.070e-01 CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 - HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.63 - CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.03 -H(0) 1.787e-35 - H2 8.933e-36 8.934e-36 -35.049 -35.049 0.000 28.58 -O(0) 2.783e-15 - O2 1.391e-15 1.391e-15 -14.857 -14.857 0.000 31.89 + HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.62 + CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 +H(0) 1.781e-35 + H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 +O(0) 2.799e-15 + O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 ------------------------------Saturation indices------------------------------- @@ -2977,7 +2978,7 @@ O(0) 2.783e-15 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 H2(g) -31.91 -35.05 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 - O2(g) -11.82 -14.86 -3.04 O2 + O2(g) -11.82 -14.85 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3026,11 +3027,11 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance - pe = 2.576 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 277 + pe = 2.454 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 270 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 - Viscosity (mPa s) = 0.54733 + Viscosity (mPa s) = 0.54734 Activity of water = 0.991 Ionic strength (mol/kgw) = 5.432e-04 Mass of water (kg) = 9.999e-01 @@ -3040,7 +3041,7 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 Pressure (atm) = 32.84 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 35 Total H = 1.109981e+02 Total O = 5.659456e+01 @@ -3052,27 +3053,27 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 1.084e-26 - CH4 1.084e-26 1.084e-26 -25.965 -25.965 0.000 37.35 +C(-4) 1.040e-25 + CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 C(4) 5.478e-01 CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 - HCO3- 5.432e-04 5.285e-04 -3.265 -3.277 -0.012 25.66 - CO3-2 7.725e-11 6.921e-11 -10.112 -10.160 -0.048 -2.85 -H(0) 2.140e-15 - H2 1.070e-15 1.070e-15 -14.971 -14.971 0.000 28.57 + HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.68 + CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 +H(0) 3.765e-15 + H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.030 -55.030 0.000 31.85 + O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) - CH4(g) -22.99 -25.96 -2.98 CH4 + CH4(g) -22.00 -24.98 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -11.82 -14.97 -3.15 H2 + H2(g) -11.57 -14.73 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -51.98 -55.03 -3.05 O2 + O2(g) -52.47 -55.52 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3121,11 +3122,11 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance - pe = 2.255 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 320 + pe = 2.643 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 308 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 - Viscosity (mPa s) = 0.54764 + Viscosity (mPa s) = 0.54765 Activity of water = 0.988 Ionic strength (mol/kgw) = 6.276e-04 Mass of water (kg) = 9.998e-01 @@ -3145,29 +3146,29 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 - OH- 9.490e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 + OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 -C(-4) 1.625e-23 - CH4 1.625e-23 1.625e-23 -22.789 -22.789 0.000 37.36 +C(-4) 1.291e-26 + CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 C(4) 7.286e-01 CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 - HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.69 - CO3-2 7.902e-11 7.024e-11 -10.102 -10.153 -0.051 -2.70 -H(0) 1.229e-14 - H2 6.145e-15 6.146e-15 -14.211 -14.211 0.000 28.57 + HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.74 + CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 +H(0) 2.063e-15 + H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.563 -56.563 0.000 31.82 + O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) - CH4(g) -19.80 -22.79 -2.99 CH4 + CH4(g) -22.90 -25.89 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -11.05 -14.21 -3.16 H2 + H2(g) -11.83 -14.99 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -53.51 -56.56 -3.05 O2 + O2(g) -51.96 -55.01 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3216,21 +3217,21 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 2.294 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 348 + pe = 12.681 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 333 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 - Viscosity (mPa s) = 0.54790 + Viscosity (mPa s) = 0.54791 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.589e-01 Temperature (°C) = 50.00 Pressure (atm) = 59.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 30 Total H = 1.109897e+02 Total O = 5.721235e+01 @@ -3239,30 +3240,30 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00 - OH- 8.811e-11 8.541e-11 -10.055 -10.069 -0.014 -3.87 + H+ 6.831e-04 6.630e-04 -3.166 -3.178 -0.013 0.00 + OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 -C(-4) 1.791e-23 - CH4 1.791e-23 1.791e-23 -22.747 -22.747 0.000 37.37 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.840 -105.840 0.000 37.37 C(4) 8.589e-01 CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 - HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.71 - CO3-2 8.042e-11 7.115e-11 -10.095 -10.148 -0.053 -2.57 -H(0) 1.199e-14 - H2 5.996e-15 5.997e-15 -14.222 -14.222 0.000 28.56 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.554 -56.554 0.000 31.79 + HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.79 + CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 +H(0) 2.022e-35 + H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 +O(0) 1.963e-15 + O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) - CH4(g) -19.75 -22.75 -2.99 CH4 + CH4(g) -102.84 -105.84 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -11.06 -14.22 -3.16 H2 + H2(g) -31.83 -35.00 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -53.49 -56.55 -3.06 O2 + O2(g) -11.95 -15.01 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3311,15 +3312,15 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 2.084 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 367 + pe = 12.723 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 349 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 - Viscosity (mPa s) = 0.54812 + Viscosity (mPa s) = 0.54813 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.203e-04 + Ionic strength (mol/kgw) = 7.202e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.501e-01 Temperature (°C) = 50.00 Pressure (atm) = 69.44 @@ -3334,30 +3335,30 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.203e-04 6.987e-04 -3.142 -3.156 -0.013 0.00 - OH- 8.428e-11 8.163e-11 -10.074 -10.088 -0.014 -3.88 + H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 + OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 -C(-4) 1.408e-21 - CH4 1.408e-21 1.408e-21 -20.851 -20.851 0.000 37.37 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.961 -105.961 0.000 37.37 C(4) 9.501e-01 CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 - HCO3- 7.203e-04 6.980e-04 -3.142 -3.156 -0.014 25.73 - CO3-2 8.154e-11 7.191e-11 -10.089 -10.143 -0.055 -2.47 -H(0) 3.459e-14 - H2 1.729e-14 1.730e-14 -13.762 -13.762 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.485 -57.485 0.000 31.77 + HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 + CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 +H(0) 1.826e-35 + H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 +O(0) 2.350e-15 + O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) - CH4(g) -17.85 -20.85 -3.00 CH4 + CH4(g) -102.96 -105.96 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -10.59 -13.76 -3.17 H2 + H2(g) -31.87 -35.04 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -54.42 -57.48 -3.07 O2 + O2(g) -11.86 -14.93 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3406,15 +3407,15 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 380 + pe = 12.654 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 359 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 - Viscosity (mPa s) = 0.54830 + Viscosity (mPa s) = 0.54831 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.455e-04 + Ionic strength (mol/kgw) = 7.453e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.013e+00 Temperature (°C) = 50.00 Pressure (atm) = 77.91 @@ -3429,30 +3430,30 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.455e-04 7.228e-04 -3.128 -3.141 -0.013 0.00 - OH- 8.201e-11 7.939e-11 -10.086 -10.100 -0.014 -3.89 + H+ 7.453e-04 7.226e-04 -3.128 -3.141 -0.013 0.00 + OH- 8.202e-11 7.941e-11 -10.086 -10.100 -0.014 -3.89 H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 -C(-4) 1.000e-20 - CH4 1.000e-20 1.000e-20 -20.000 -20.000 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.271 -105.271 0.000 37.38 C(4) 1.013e+00 CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 - HCO3- 7.455e-04 7.221e-04 -3.128 -3.141 -0.014 25.74 - CO3-2 8.242e-11 7.255e-11 -10.084 -10.139 -0.055 -2.38 -H(0) 5.526e-14 - H2 2.763e-14 2.763e-14 -13.559 -13.559 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.900 -57.900 0.000 31.75 + HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 + CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 +H(0) 2.659e-35 + H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 +O(0) 1.088e-15 + O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) - CH4(g) -16.99 -20.00 -3.01 CH4 + CH4(g) -102.26 -105.27 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 - H2(g) -10.39 -13.56 -3.17 H2 + H2(g) -31.70 -34.88 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 - O2(g) -54.83 -57.90 -3.07 O2 + O2(g) -12.19 -15.26 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3501,21 +3502,21 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance - pe = 1.992 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 389 + pe = 2.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 367 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 - Viscosity (mPa s) = 0.54845 + Viscosity (mPa s) = 0.54846 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.627e-04 + Ionic strength (mol/kgw) = 7.626e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.055e+00 Temperature (°C) = 50.00 Pressure (atm) = 84.81 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 43 Total H = 1.109687e+02 Total O = 5.759384e+01 @@ -3524,30 +3525,30 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.627e-04 7.393e-04 -3.118 -3.131 -0.014 0.00 - OH- 8.061e-11 7.801e-11 -10.094 -10.108 -0.014 -3.90 + H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 + OH- 8.063e-11 7.803e-11 -10.094 -10.108 -0.014 -3.90 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 -C(-4) 1.303e-20 - CH4 1.303e-20 1.303e-20 -19.885 -19.885 0.000 37.38 +C(-4) 6.907e-24 + CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 C(4) 1.055e+00 CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 - HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.76 - CO3-2 8.312e-11 7.306e-11 -10.080 -10.136 -0.056 -2.31 -H(0) 5.816e-14 - H2 2.908e-14 2.909e-14 -13.536 -13.536 0.000 28.55 + HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 + CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 +H(0) 8.826e-15 + H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.951 -57.951 0.000 31.74 + O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) - CH4(g) -16.87 -19.89 -3.01 CH4 + CH4(g) -20.15 -23.16 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -10.36 -13.54 -3.18 H2 + H2(g) -11.18 -14.36 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -54.88 -57.95 -3.07 O2 + O2(g) -53.24 -56.31 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3595,22 +3596,22 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 ----------------------------Description of solution---------------------------- - pH = 3.124 Charge balance - pe = 2.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 395 + pH = 3.125 Charge balance + pe = 12.650 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 372 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 - Viscosity (mPa s) = 0.54857 + Viscosity (mPa s) = 0.54858 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.749e-04 + Ionic strength (mol/kgw) = 7.747e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.085e+00 Temperature (°C) = 50.00 Pressure (atm) = 90.49 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 54 Total H = 1.109591e+02 Total O = 5.764790e+01 @@ -3619,30 +3620,30 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00 - OH- 7.972e-11 7.713e-11 -10.098 -10.113 -0.014 -3.90 + H+ 7.747e-04 7.507e-04 -3.111 -3.125 -0.014 0.00 + OH- 7.974e-11 7.715e-11 -10.098 -10.113 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 -C(-4) 1.431e-24 - CH4 1.431e-24 1.431e-24 -23.844 -23.844 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.082 -105.082 0.000 37.38 C(4) 1.085e+00 CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 - HCO3- 7.749e-04 7.502e-04 -3.111 -3.125 -0.014 25.77 - CO3-2 8.369e-11 7.349e-11 -10.077 -10.134 -0.056 -2.26 -H(0) 5.891e-15 - H2 2.945e-15 2.946e-15 -14.531 -14.531 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.967 -55.967 0.000 31.72 + HCO3- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 + CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 +H(0) 2.889e-35 + H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 +O(0) 8.968e-16 + O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) - CH4(g) -20.83 -23.84 -3.01 CH4 + CH4(g) -102.07 -105.08 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -11.35 -14.53 -3.18 H2 + H2(g) -31.66 -34.84 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -52.89 -55.97 -3.08 O2 + O2(g) -12.27 -15.35 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3690,22 +3691,22 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 ----------------------------Description of solution---------------------------- - pH = 3.119 Charge balance - pe = 12.633 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 399 + pH = 3.120 Charge balance + pe = 12.901 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 376 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 - Viscosity (mPa s) = 0.54867 + Viscosity (mPa s) = 0.54868 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.840e-04 + Ionic strength (mol/kgw) = 7.838e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.106e+00 Temperature (°C) = 50.00 Pressure (atm) = 95.32 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 34 Total H = 1.109481e+02 Total O = 5.768491e+01 @@ -3714,30 +3715,30 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.840e-04 7.596e-04 -3.106 -3.119 -0.014 0.00 - OH- 7.912e-11 7.653e-11 -10.102 -10.116 -0.014 -3.91 + H+ 7.838e-04 7.594e-04 -3.106 -3.120 -0.014 0.00 + OH- 7.914e-11 7.655e-11 -10.102 -10.116 -0.014 -3.91 H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.901 -104.901 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.050 -107.050 0.000 37.39 C(4) 1.106e+00 CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 - HCO3- 7.840e-04 7.588e-04 -3.106 -3.120 -0.014 25.77 - CO3-2 8.416e-11 7.386e-11 -10.075 -10.132 -0.057 -2.21 -H(0) 3.180e-35 - H2 1.590e-35 1.590e-35 -34.799 -34.799 0.000 28.54 -O(0) 7.327e-16 - O2 3.664e-16 3.664e-16 -15.436 -15.436 0.000 31.71 + HCO3- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 + CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 +H(0) 9.229e-36 + H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 +O(0) 8.699e-15 + O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) - CH4(g) -101.88 -104.90 -3.02 CH4 + CH4(g) -104.03 -107.05 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -31.62 -34.80 -3.18 H2 + H2(g) -32.16 -35.34 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -12.36 -15.44 -3.08 O2 + O2(g) -11.28 -14.36 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3785,22 +3786,22 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 ----------------------------Description of solution---------------------------- - pH = 3.115 Charge balance - pe = 12.589 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 403 + pH = 3.116 Charge balance + pe = 12.991 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 379 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 Viscosity (mPa s) = 0.54877 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.913e-04 + Ionic strength (mol/kgw) = 7.911e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.123e+00 Temperature (°C) = 50.00 Pressure (atm) = 99.75 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 34 Total H = 1.109356e+02 Total O = 5.771184e+01 @@ -3809,30 +3810,30 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.913e-04 7.666e-04 -3.102 -3.115 -0.014 0.00 - OH- 7.867e-11 7.609e-11 -10.104 -10.119 -0.014 -3.91 + H+ 7.911e-04 7.664e-04 -3.102 -3.116 -0.014 0.00 + OH- 7.869e-11 7.611e-11 -10.104 -10.119 -0.014 -3.91 H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.514 -104.514 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.730 -107.730 0.000 37.39 C(4) 1.123e+00 CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 - HCO3- 7.913e-04 7.658e-04 -3.102 -3.116 -0.014 25.78 - CO3-2 8.459e-11 7.419e-11 -10.073 -10.130 -0.057 -2.16 -H(0) 3.946e-35 - H2 1.973e-35 1.973e-35 -34.705 -34.705 0.000 28.54 -O(0) 4.714e-16 - O2 2.357e-16 2.358e-16 -15.628 -15.628 0.000 31.70 + HCO3- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 + CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 +H(0) 6.199e-36 + H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 +O(0) 1.910e-14 + O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) - CH4(g) -101.49 -104.51 -3.02 CH4 + CH4(g) -104.71 -107.73 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -31.52 -34.70 -3.18 H2 + H2(g) -32.33 -35.51 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -12.55 -15.63 -3.08 O2 + O2(g) -10.94 -14.02 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3881,13 +3882,13 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 2.168 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 406 + pe = 12.971 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 382 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 - Viscosity (mPa s) = 0.54886 + Viscosity (mPa s) = 0.54887 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.979e-04 + Ionic strength (mol/kgw) = 7.977e-04 Mass of water (kg) = 9.992e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.137e+00 @@ -3895,7 +3896,7 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 Pressure (atm) = 104.21 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 + Iterations = 34 Total H = 1.109216e+02 Total O = 5.773357e+01 @@ -3904,30 +3905,30 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 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- 7.831e-11 7.573e-11 -10.106 -10.121 -0.015 -3.92 + H+ 7.977e-04 7.726e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.834e-11 7.576e-11 -10.106 -10.121 -0.015 -3.92 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 -C(-4) 7.726e-22 - CH4 7.726e-22 7.728e-22 -21.112 -21.112 0.000 37.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.544 -107.544 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 - HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 - CO3-2 8.501e-11 7.453e-11 -10.071 -10.128 -0.057 -2.12 -H(0) 2.780e-14 - H2 1.390e-14 1.390e-14 -13.857 -13.857 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.327 -57.327 0.000 31.69 + HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 + CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 +H(0) 6.854e-36 + H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 +O(0) 1.548e-14 + O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) - CH4(g) -18.09 -21.11 -3.02 CH4 + CH4(g) -104.52 -107.54 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -10.67 -13.86 -3.18 H2 + H2(g) -32.28 -35.47 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -54.24 -57.33 -3.08 O2 + O2(g) -11.03 -14.11 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3975,14 +3976,14 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 ----------------------------Description of solution---------------------------- - pH = 3.108 Charge balance - pe = 2.138 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 409 + pH = 3.109 Charge balance + pe = 12.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 385 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 Viscosity (mPa s) = 0.54897 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.045e-04 + Ionic strength (mol/kgw) = 8.043e-04 Mass of water (kg) = 9.990e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.151e+00 @@ -3990,7 +3991,7 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 Pressure (atm) = 109.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 37 Total H = 1.109062e+02 Total O = 5.775348e+01 @@ -3999,30 +4000,30 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.045e-04 7.792e-04 -3.094 -3.108 -0.014 0.00 - OH- 7.799e-11 7.541e-11 -10.108 -10.123 -0.015 -3.92 + H+ 8.043e-04 7.789e-04 -3.095 -3.109 -0.014 0.00 + OH- 7.802e-11 7.544e-11 -10.108 -10.122 -0.015 -3.92 H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 -C(-4) 1.432e-21 - CH4 1.432e-21 1.433e-21 -20.844 -20.844 0.000 37.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.401 -106.401 0.000 37.39 C(4) 1.151e+00 CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 - HCO3- 8.045e-04 7.784e-04 -3.094 -3.109 -0.014 25.80 - CO3-2 8.549e-11 7.491e-11 -10.068 -10.125 -0.057 -2.07 -H(0) 3.223e-14 - H2 1.611e-14 1.612e-14 -13.793 -13.793 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.460 -57.460 0.000 31.68 + HCO3- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 + CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 +H(0) 1.315e-35 + H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 +O(0) 4.165e-15 + O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) - CH4(g) -17.82 -20.84 -3.03 CH4 + CH4(g) -103.38 -106.40 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -10.61 -13.79 -3.19 H2 + H2(g) -32.00 -35.18 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -54.37 -57.46 -3.09 O2 + O2(g) -11.60 -14.68 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4070,22 +4071,22 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 ----------------------------Description of solution---------------------------- - pH = 3.104 Charge balance - pe = 2.119 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 413 + pH = 3.105 Charge balance + pe = 12.852 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 388 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 - Viscosity (mPa s) = 0.54909 + Viscosity (mPa s) = 0.54910 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.118e-04 + Ionic strength (mol/kgw) = 8.115e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.166e+00 Temperature (°C) = 50.00 Pressure (atm) = 115.10 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 29 Total H = 1.108892e+02 Total O = 5.777398e+01 @@ -4094,30 +4095,30 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.118e-04 7.861e-04 -3.091 -3.104 -0.014 0.00 - OH- 7.768e-11 7.510e-11 -10.110 -10.124 -0.015 -3.93 + H+ 8.115e-04 7.858e-04 -3.091 -3.105 -0.014 0.00 + OH- 7.771e-11 7.513e-11 -10.110 -10.124 -0.015 -3.93 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 -C(-4) 2.169e-21 - CH4 2.169e-21 2.169e-21 -20.664 -20.664 0.000 37.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.526 -106.526 0.000 37.40 C(4) 1.166e+00 CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 - HCO3- 8.118e-04 7.853e-04 -3.091 -3.105 -0.014 25.81 - CO3-2 8.605e-11 7.536e-11 -10.065 -10.123 -0.058 -2.01 -H(0) 3.549e-14 - H2 1.774e-14 1.775e-14 -13.751 -13.751 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.549 -57.549 0.000 31.67 + HCO3- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 + CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 +H(0) 1.215e-35 + H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 +O(0) 4.819e-15 + O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) - CH4(g) -17.63 -20.66 -3.03 CH4 + CH4(g) -103.50 -106.53 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -10.56 -13.75 -3.19 H2 + H2(g) -32.03 -35.22 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -54.46 -57.55 -3.09 O2 + O2(g) -11.53 -14.62 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4166,19 +4167,19 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.015 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 417 + pe = 12.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 391 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.54925 + Viscosity (mPa s) = 0.54926 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.202e-04 + Ionic strength (mol/kgw) = 8.198e-04 Mass of water (kg) = 9.987e-01 Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.182e+00 Temperature (°C) = 50.00 Pressure (atm) = 122.58 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108709e+02 @@ -4189,30 +4190,30 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.202e-04 7.942e-04 -3.086 -3.100 -0.014 0.00 - OH- 7.736e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 + H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 + OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 -C(-4) 1.613e-20 - CH4 1.613e-20 1.613e-20 -19.792 -19.792 0.000 37.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 C(4) 1.182e+00 CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 - HCO3- 8.202e-04 7.933e-04 -3.086 -3.101 -0.014 25.82 - CO3-2 8.675e-11 7.593e-11 -10.062 -10.120 -0.058 -1.94 -H(0) 5.809e-14 - H2 2.905e-14 2.905e-14 -13.537 -13.537 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.984 -57.984 0.000 31.65 + HCO3- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 + CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 +H(0) 8.166e-36 + H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 +O(0) 1.051e-14 + O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) - CH4(g) -16.76 -19.79 -3.03 CH4 + CH4(g) -104.17 -107.20 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -10.34 -13.54 -3.19 H2 + H2(g) -32.20 -35.39 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -54.89 -57.98 -3.09 O2 + O2(g) -11.19 -14.28 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4261,19 +4262,19 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance - pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 422 + pe = 13.004 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 396 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 Viscosity (mPa s) = 0.54946 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.302e-04 + Ionic strength (mol/kgw) = 8.298e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 50.00 Pressure (atm) = 132.16 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 22 Total H = 1.108512e+02 @@ -4284,30 +4285,30 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00 - OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94 + H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 + OH- 7.709e-11 7.451e-11 -10.113 -10.128 -0.015 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 -C(-4) 6.483e-20 - CH4 6.483e-20 6.484e-20 -19.188 -19.188 0.000 37.41 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.663 -107.662 0.000 37.41 C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 - HCO3- 8.302e-04 8.029e-04 -3.081 -3.095 -0.015 25.84 - CO3-2 8.766e-11 7.667e-11 -10.057 -10.115 -0.058 -1.85 -H(0) 8.139e-14 - H2 4.070e-14 4.070e-14 -13.390 -13.390 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.285 -58.285 0.000 31.63 + HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 + CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 +H(0) 6.194e-36 + H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 +O(0) 1.790e-14 + O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) - CH4(g) -16.15 -19.19 -3.04 CH4 + CH4(g) -104.62 -107.66 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -10.19 -13.39 -3.20 H2 + H2(g) -32.31 -35.51 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -55.19 -58.29 -3.10 O2 + O2(g) -10.95 -14.05 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4356,19 +4357,19 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance - pe = 1.987 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 428 + pe = 13.053 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 401 Density (g/cm³) = 1.00438 - Volume (L) = 1.04744 + Volume (L) = 1.04745 Viscosity (mPa s) = 0.54972 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.423e-04 + Ionic strength (mol/kgw) = 8.417e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.221e+00 Temperature (°C) = 50.00 Pressure (atm) = 144.52 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 @@ -4379,30 +4380,30 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.423e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 - OH- 7.674e-11 7.415e-11 -10.115 -10.130 -0.015 -3.96 + H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.679e-11 7.420e-11 -10.115 -10.130 -0.015 -3.96 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 -C(-4) 3.329e-20 - CH4 3.329e-20 3.330e-20 -19.478 -19.478 0.000 37.41 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.005 -108.005 0.000 37.41 C(4) 1.221e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 - HCO3- 8.423e-04 8.144e-04 -3.075 -3.089 -0.015 25.86 - CO3-2 8.882e-11 7.762e-11 -10.051 -10.110 -0.059 -1.73 -H(0) 6.801e-14 - H2 3.401e-14 3.401e-14 -13.468 -13.468 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.140 -58.140 0.000 31.61 + HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 + CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 +H(0) 5.019e-36 + H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 +O(0) 2.659e-14 + O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) - CH4(g) -16.43 -19.48 -3.05 CH4 + CH4(g) -104.96 -108.01 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -10.26 -13.47 -3.20 H2 + H2(g) -32.40 -35.60 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -55.04 -58.14 -3.10 O2 + O2(g) -10.77 -13.88 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4450,22 +4451,22 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Description of solution---------------------------- - pH = 3.081 Charge balance - pe = 1.979 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 435 + pH = 3.082 Charge balance + pe = 12.930 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 408 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 Viscosity (mPa s) = 0.55006 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.568e-04 + Ionic strength (mol/kgw) = 8.561e-04 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.245e+00 Temperature (°C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 + Iterations = 43 Total H = 1.108085e+02 Total O = 5.789024e+01 @@ -4474,30 +4475,30 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00 - OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97 + H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 + OH- 7.651e-11 7.391e-11 -10.116 -10.131 -0.015 -3.97 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 -C(-4) 4.372e-20 - CH4 4.372e-20 4.373e-20 -19.359 -19.359 0.000 37.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.970 -106.970 0.000 37.42 C(4) 1.245e+00 CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 - HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.88 - CO3-2 9.032e-11 7.885e-11 -10.044 -10.103 -0.059 -1.58 -H(0) 7.165e-14 - H2 3.582e-14 3.583e-14 -13.446 -13.446 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.199 -58.199 0.000 31.58 + HCO3- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 + CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 +H(0) 8.964e-36 + H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 +O(0) 8.076e-15 + O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) - CH4(g) -16.30 -19.36 -3.06 CH4 + CH4(g) -103.91 -106.97 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -10.23 -13.45 -3.21 H2 + H2(g) -32.14 -35.35 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -55.09 -58.20 -3.11 O2 + O2(g) -11.28 -14.39 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4546,21 +4547,21 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance - pe = 1.992 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 444 + pe = 12.959 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 416 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.55050 + Viscosity (mPa s) = 0.55049 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.744e-04 + Ionic strength (mol/kgw) = 8.735e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.272e+00 Temperature (°C) = 50.00 Pressure (atm) = 180.60 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 + Iterations = 56 Total H = 1.107858e+02 Total O = 5.793238e+01 @@ -4569,30 +4570,30 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.744e-04 8.460e-04 -3.058 -3.073 -0.014 0.00 - OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99 + H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 + OH- 7.627e-11 7.366e-11 -10.118 -10.133 -0.015 -3.99 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 -C(-4) 4.061e-20 - CH4 4.061e-20 4.062e-20 -19.391 -19.391 0.000 37.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.134 -107.134 0.000 37.43 C(4) 1.272e+00 CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 - HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.92 - CO3-2 9.224e-11 8.043e-11 -10.035 -10.095 -0.059 -1.39 -H(0) 6.898e-14 - H2 3.449e-14 3.449e-14 -13.462 -13.462 0.000 28.51 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.184 -58.184 0.000 31.53 + HCO3- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 + CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 +H(0) 7.998e-36 + H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 +O(0) 9.740e-15 + O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) - CH4(g) -16.32 -19.39 -3.07 CH4 + CH4(g) -104.06 -107.13 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -10.24 -13.46 -3.22 H2 + H2(g) -32.18 -35.40 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 - O2(g) -55.06 -58.18 -3.12 O2 + O2(g) -11.19 -14.31 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4640,54 +4641,54 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Description of solution---------------------------- - pH = 3.062 Charge balance - pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 454 + pH = 3.063 Charge balance + pe = 13.006 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 425 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 - Viscosity (mPa s) = 0.55105 + Viscosity (mPa s) = 0.55104 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.957e-04 + Ionic strength (mol/kgw) = 8.944e-04 Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.303e+00 Temperature (°C) = 50.00 Pressure (atm) = 206.19 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 65 Total H = 1.107626e+02 - Total O = 5.798100e+01 + Total O = 5.798099e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.957e-04 8.662e-04 -3.048 -3.062 -0.015 0.00 - OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02 + H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 + OH- 7.611e-11 7.347e-11 -10.119 -10.134 -0.015 -4.02 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 -C(-4) 5.623e-21 - CH4 5.623e-21 5.624e-21 -20.250 -20.250 0.000 37.44 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.434 -107.434 0.000 37.44 C(4) 1.303e+00 CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 - HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96 - CO3-2 9.469e-11 8.246e-11 -10.024 -10.084 -0.060 -1.15 -H(0) 4.108e-14 - H2 2.054e-14 2.054e-14 -13.687 -13.687 0.000 28.49 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.756 -57.756 0.000 31.48 + HCO3- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 + CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 +H(0) 6.572e-36 + H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 +O(0) 1.370e-14 + O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) - CH4(g) -17.16 -20.25 -3.09 CH4 + CH4(g) -104.35 -107.43 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -10.46 -13.69 -3.23 H2 + H2(g) -32.25 -35.48 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -54.62 -57.76 -3.14 O2 + O2(g) -11.03 -14.16 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4735,22 +4736,22 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Description of solution---------------------------- - pH = 3.050 Charge balance - pe = 2.269 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 466 + pH = 3.051 Charge balance + pe = 13.077 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 437 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 - Viscosity (mPa s) = 0.55176 + Viscosity (mPa s) = 0.55174 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.213e-04 + Ionic strength (mol/kgw) = 9.196e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.337e+00 Temperature (°C) = 50.00 Pressure (atm) = 238.31 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 74 + Iterations = 75 Total H = 1.107392e+02 Total O = 5.803656e+01 @@ -4759,30 +4760,30 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.213e-04 8.907e-04 -3.036 -3.050 -0.015 0.00 - OH- 7.591e-11 7.326e-11 -10.120 -10.135 -0.015 -4.04 + H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 + OH- 7.605e-11 7.339e-11 -10.119 -10.134 -0.015 -4.04 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 -C(-4) 3.585e-22 - CH4 3.585e-22 3.586e-22 -21.445 -21.445 0.000 37.46 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.915 -107.915 0.000 37.46 C(4) 1.337e+00 CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 - HCO3- 9.213e-04 8.897e-04 -3.036 -3.051 -0.015 26.01 - CO3-2 9.780e-11 8.502e-11 -10.010 -10.070 -0.061 -0.86 -H(0) 2.005e-14 - H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.161 -57.161 0.000 31.42 + HCO3- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 + CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 +H(0) 4.838e-36 + H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 +O(0) 2.372e-14 + O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) - CH4(g) -18.34 -21.45 -3.10 CH4 + CH4(g) -104.81 -107.92 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -10.75 -14.00 -3.25 H2 + H2(g) -32.37 -35.62 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -54.01 -57.16 -3.15 O2 + O2(g) -10.77 -13.93 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4830,20 +4831,20 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Description of solution---------------------------- - pH = 3.036 Charge balance - pe = 2.093 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 481 + pH = 3.037 Charge balance + pe = 13.058 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 451 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 - Viscosity (mPa s) = 0.55265 + Viscosity (mPa s) = 0.55262 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.522e-04 + Ionic strength (mol/kgw) = 9.498e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.374e+00 Temperature (°C) = 50.00 Pressure (atm) = 278.39 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.107160e+02 @@ -4854,30 +4855,30 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.522e-04 9.202e-04 -3.021 -3.036 -0.015 0.00 - OH- 7.597e-11 7.328e-11 -10.119 -10.135 -0.016 -4.08 + H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 + OH- 7.616e-11 7.346e-11 -10.118 -10.134 -0.016 -4.08 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.157e-20 - CH4 1.157e-20 1.158e-20 -19.936 -19.936 0.000 37.48 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.667 -107.667 0.000 37.48 C(4) 1.374e+00 CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 - HCO3- 9.522e-04 9.191e-04 -3.021 -3.037 -0.015 26.08 - CO3-2 1.017e-10 8.828e-11 -9.993 -10.054 -0.062 -0.51 -H(0) 4.614e-14 - H2 2.307e-14 2.308e-14 -13.637 -13.637 0.000 28.46 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.919 -57.919 0.000 31.34 + HCO3- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 + CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 +H(0) 5.390e-36 + H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 +O(0) 1.765e-14 + O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) - CH4(g) -16.81 -19.94 -3.13 CH4 + CH4(g) -104.54 -107.67 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -10.37 -13.64 -3.27 H2 + H2(g) -32.30 -35.57 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -54.75 -57.92 -3.17 O2 + O2(g) -10.88 -14.05 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4891,18 +4892,6 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -4944,54 +4933,54 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 ----------------------------Description of solution---------------------------- - pH = 3.020 Charge balance - pe = 1.050 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 499 + pH = 3.021 Charge balance + pe = 14.519 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 467 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 - Viscosity (mPa s) = 0.55377 + Viscosity (mPa s) = 0.55373 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.895e-04 + Ionic strength (mol/kgw) = 9.860e-04 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.416e+00 Temperature (°C) = 50.00 Pressure (atm) = 328.12 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 (542 overall) + Iterations = 43 (144 overall) Total H = 1.106934e+02 - Total O = 5.816997e+01 + Total O = 5.816996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.895e-04 9.557e-04 -3.005 -3.020 -0.015 0.00 - OH- 7.624e-11 7.349e-11 -10.118 -10.134 -0.016 -4.12 + H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 + OH- 7.650e-11 7.375e-11 -10.116 -10.132 -0.016 -4.12 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 -C(-4) 3.320e-12 - CH4 3.320e-12 3.321e-12 -11.479 -11.479 0.000 37.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.243 -119.243 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 - HCO3- 9.895e-04 9.545e-04 -3.005 -3.020 -0.016 26.15 - CO3-2 1.067e-10 9.238e-11 -9.972 -10.034 -0.063 -0.08 -H(0) 5.756e-12 - H2 2.878e-12 2.879e-12 -11.541 -11.541 0.000 28.45 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.154 -62.154 0.000 31.25 + HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 + CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 +H(0) 6.592e-39 + H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 +O(0) 1.069e-08 + O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) - CH4(g) -8.32 -11.48 -3.16 CH4 + CH4(g) -116.08 -119.24 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -8.25 -11.54 -3.29 H2 + H2(g) -35.19 -38.48 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -58.96 -62.15 -3.20 O2 + O2(g) -5.07 -8.27 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5046,22 +5035,22 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Description of solution---------------------------- - pH = 3.001 Charge balance - pe = 1.065 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 520 + pH = 3.003 Charge balance + pe = 14.536 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 488 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 - Viscosity (mPa s) = 0.55518 + Viscosity (mPa s) = 0.55513 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.035e-03 + Ionic strength (mol/kgw) = 1.030e-03 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.461e+00 Temperature (°C) = 50.00 Pressure (atm) = 389.62 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 35 (136 overall) Total H = 1.106719e+02 Total O = 5.824829e+01 @@ -5070,30 +5059,30 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.035e-03 9.987e-04 -2.985 -3.001 -0.015 0.00 - OH- 7.679e-11 7.398e-11 -10.115 -10.131 -0.016 -4.17 + H+ 1.030e-03 9.938e-04 -2.987 -3.003 -0.015 0.00 + OH- 7.716e-11 7.434e-11 -10.113 -10.129 -0.016 -4.17 H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 -C(-4) 3.353e-12 - CH4 3.353e-12 3.354e-12 -11.475 -11.474 0.000 37.52 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.260 -119.260 0.000 37.52 C(4) 1.461e+00 CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 - HCO3- 1.035e-03 9.974e-04 -2.985 -3.001 -0.016 26.25 - CO3-2 1.130e-10 9.757e-11 -9.947 -10.011 -0.064 0.44 -H(0) 5.483e-12 - H2 2.741e-12 2.742e-12 -11.562 -11.562 0.000 28.42 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.165 -62.165 0.000 31.14 + HCO3- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 + CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 +H(0) 6.203e-39 + H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 +O(0) 1.069e-08 + O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) - CH4(g) -8.28 -11.47 -3.20 CH4 + CH4(g) -116.06 -119.26 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -8.24 -11.56 -3.32 H2 + H2(g) -35.19 -38.51 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -58.94 -62.16 -3.23 O2 + O2(g) -5.04 -8.27 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5148,54 +5137,54 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 ----------------------------Description of solution---------------------------- - pH = 2.978 Charge balance - pe = 1.082 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 546 + pH = 2.981 Charge balance + pe = 14.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 512 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 - Viscosity (mPa s) = 0.55696 + Viscosity (mPa s) = 0.55689 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.090e-03 + Ionic strength (mol/kgw) = 1.082e-03 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.509e+00 Temperature (°C) = 50.00 Pressure (atm) = 465.50 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106523e+02 - Total O = 5.833443e+01 + Total O = 5.833442e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.090e-03 1.051e-03 -2.963 -2.978 -0.016 0.00 - OH- 7.774e-11 7.483e-11 -10.109 -10.126 -0.017 -4.22 + H+ 1.082e-03 1.044e-03 -2.966 -2.981 -0.016 0.00 + OH- 7.827e-11 7.534e-11 -10.106 -10.123 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 -C(-4) 3.393e-12 - CH4 3.393e-12 3.394e-12 -11.469 -11.469 0.000 37.55 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.283 -119.283 0.000 37.55 C(4) 1.509e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 - HCO3- 1.090e-03 1.050e-03 -2.963 -2.979 -0.016 26.36 - CO3-2 1.210e-10 1.041e-10 -9.917 -9.982 -0.065 1.04 -H(0) 5.171e-12 - H2 2.586e-12 2.586e-12 -11.587 -11.587 0.000 28.39 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.179 -62.179 0.000 31.01 + HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 + CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 +H(0) 5.756e-39 + H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 +O(0) 1.069e-08 + O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 466 atm) - CH4(g) -8.22 -11.47 -3.25 CH4 + CH4(g) -116.04 -119.28 -3.25 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 - H2(g) -8.23 -11.59 -3.35 H2 + H2(g) -35.19 -38.54 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 - O2(g) -58.91 -62.18 -3.27 O2 + O2(g) -5.01 -8.27 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5230,7 +5219,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 559.08 atmospheres (Peng-Robinson calculation) +Total pressure: 559.09 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 4.23e-02 liters/mole P * Vm / RT: 0.89211 (Compressibility Factor Z) @@ -5240,7 +5229,7 @@ Total pressure: 559.08 atmospheres (Peng-Robinson calculation) Component log P P phi Initial Final Delta CO2(g) 2.74 5.546e+02 0.274 2.250e+01 2.344e+01 9.489e-01 -H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 +H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 -----------------------------Solution composition------------------------------ @@ -5250,54 +5239,54 @@ H2O(g) 0.65 4.462e+00 0.039 1.801e-01 1.886e-01 8.574e-03 ----------------------------Description of solution---------------------------- - pH = 2.953 Charge balance - pe = 1.102 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 578 - Density (g/cm³) = 1.02396 - Volume (L) = 1.04013 - Viscosity (mPa s) = 0.55922 + pH = 2.957 Charge balance + pe = 14.579 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 542 + Density (g/cm³) = 1.02395 + Volume (L) = 1.04014 + Viscosity (mPa s) = 0.55913 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.157e-03 + Ionic strength (mol/kgw) = 1.146e-03 Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.561e+00 Temperature (°C) = 50.00 - Pressure (atm) = 559.08 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 559.09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106352e+02 - Total O = 5.842815e+01 + Total O = 5.842814e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.157e-03 1.115e-03 -2.937 -2.953 -0.016 0.00 - OH- 7.922e-11 7.618e-11 -10.101 -10.118 -0.017 -4.28 + H+ 1.146e-03 1.104e-03 -2.941 -2.957 -0.016 0.00 + OH- 7.998e-11 7.693e-11 -10.097 -10.114 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 -C(-4) 3.438e-12 - CH4 3.438e-12 3.439e-12 -11.464 -11.464 0.000 37.58 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.314 -119.314 0.000 37.58 C(4) 1.561e+00 CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 - HCO3- 1.157e-03 1.113e-03 -2.937 -2.953 -0.017 26.49 - CO3-2 1.311e-10 1.125e-10 -9.882 -9.949 -0.067 1.76 -H(0) 4.818e-12 - H2 2.409e-12 2.410e-12 -11.618 -11.618 0.000 28.36 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.197 -62.197 0.000 30.85 + HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 + CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 +H(0) 5.251e-39 + H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 +O(0) 1.069e-08 + O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 559 atm) - CH4(g) -8.16 -11.46 -3.30 CH4 + CH4(g) -116.01 -119.31 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 - H2(g) -8.22 -11.62 -3.40 H2 + H2(g) -35.19 -38.58 -3.40 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 - O2(g) -58.88 -62.20 -3.31 O2 + O2(g) -4.96 -8.27 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5352,54 +5341,54 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 ----------------------------Description of solution---------------------------- - pH = 2.923 Charge balance - pe = 1.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 616 + pH = 2.929 Charge balance + pe = 14.605 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 579 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 - Viscosity (mPa s) = 0.56211 + Viscosity (mPa s) = 0.56199 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.240e-03 + Ionic strength (mol/kgw) = 1.223e-03 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.615e+00 Temperature (°C) = 50.00 Pressure (atm) = 674.65 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106213e+02 - Total O = 5.852889e+01 + Total O = 5.852887e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.240e-03 1.194e-03 -2.907 -2.923 -0.016 0.00 - OH- 8.146e-11 7.825e-11 -10.089 -10.107 -0.017 -4.35 + H+ 1.223e-03 1.178e-03 -2.913 -2.929 -0.016 0.00 + OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 -C(-4) 3.488e-12 - CH4 3.488e-12 3.489e-12 -11.457 -11.457 0.000 37.61 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 C(4) 1.615e+00 CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 - HCO3- 1.240e-03 1.192e-03 -2.907 -2.924 -0.017 26.65 - CO3-2 1.441e-10 1.231e-10 -9.841 -9.910 -0.068 2.59 -H(0) 4.421e-12 - H2 2.211e-12 2.211e-12 -11.655 -11.655 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.221 -62.220 0.000 30.67 + HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 + CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 +H(0) 4.690e-39 + H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 +O(0) 1.069e-08 + O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 675 atm) - CH4(g) -8.08 -11.46 -3.37 CH4 + CH4(g) -115.98 -119.35 -3.37 CH4 CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 - H2(g) -8.21 -11.66 -3.45 H2 + H2(g) -35.18 -38.63 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 - O2(g) -58.85 -62.22 -3.37 O2 + O2(g) -4.90 -8.27 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5434,7 +5423,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 817.85 atmospheres (Peng-Robinson calculation) +Total pressure: 817.86 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole P * Vm / RT: 1.20781 (Compressibility Factor Z) @@ -5443,7 +5432,7 @@ Total pressure: 817.85 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.442e-01 +CO2(g) 2.91 8.114e+02 0.278 2.439e+01 2.534e+01 9.443e-01 H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 -----------------------------Solution composition------------------------------ @@ -5454,54 +5443,54 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 ----------------------------Description of solution---------------------------- - pH = 2.888 Charge balance - pe = 1.148 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 663 - Density (g/cm³) = 1.03469 - Volume (L) = 1.03380 - Viscosity (mPa s) = 0.56583 + pH = 2.897 Charge balance + pe = 14.634 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 623 + Density (g/cm³) = 1.03468 + Volume (L) = 1.03381 + Viscosity (mPa s) = 0.56567 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.344e-03 + Ionic strength (mol/kgw) = 1.318e-03 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.671e+00 Temperature (°C) = 50.00 - Pressure (atm) = 817.85 - Electrical balance (eq) = -1.213e-09 + Pressure (atm) = 817.86 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106117e+02 - Total O = 5.863558e+01 + Total O = 5.863555e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.344e-03 1.293e-03 -2.872 -2.888 -0.017 0.00 - OH- 8.475e-11 8.130e-11 -10.072 -10.090 -0.018 -4.42 + H+ 1.318e-03 1.268e-03 -2.880 -2.897 -0.017 0.00 + OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 -C(-4) 3.540e-12 - CH4 3.540e-12 3.541e-12 -11.451 -11.451 0.000 37.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 C(4) 1.671e+00 CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 - HCO3- 1.344e-03 1.291e-03 -2.872 -2.889 -0.018 26.83 - CO3-2 1.610e-10 1.368e-10 -9.793 -9.864 -0.071 3.56 -H(0) 3.980e-12 - H2 1.990e-12 1.991e-12 -11.701 -11.701 0.000 28.28 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.250 -62.250 0.000 30.47 + HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 + CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 +H(0) 4.080e-39 + H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 +O(0) 1.070e-08 + O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 818 atm) - CH4(g) -7.99 -11.45 -3.46 CH4 + CH4(g) -115.94 -119.41 -3.46 CH4 CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 - H2(g) -8.19 -11.70 -3.51 H2 + H2(g) -35.18 -38.69 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 - O2(g) -58.81 -62.25 -3.44 O2 + O2(g) -4.83 -8.27 -3.44 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5657,11 +5646,11 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 ----------------------------Description of solution---------------------------- pH = 3.465 Charge balance - pe = 10.794 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 217 + pe = 10.797 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 215 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 - Viscosity (mPa s) = 0.37807 + Viscosity (mPa s) = 0.37804 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 @@ -5680,30 +5669,30 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00 + H+ 3.505e-04 3.426e-04 -3.455 -3.465 -0.010 0.00 OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.500 -96.500 0.000 39.08 + CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08 C(4) 2.500e-01 CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 - HCO3- 3.505e-04 3.424e-04 -3.455 -3.466 -0.010 25.37 - CO3-2 8.397e-11 7.644e-11 -10.076 -10.117 -0.041 -4.45 -H(0) 2.746e-32 - H2 1.373e-32 1.373e-32 -31.862 -31.862 0.000 28.57 -O(0) 2.786e-15 - O2 1.393e-15 1.393e-15 -14.856 -14.856 0.000 32.93 + HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25 + CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80 +H(0) 2.704e-32 + H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57 +O(0) 2.875e-15 + O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) - CH4(g) -93.48 -96.50 -3.02 CH4 + CH4(g) -93.50 -96.53 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 - H2(g) -28.72 -31.86 -3.14 H2 + H2(g) -28.73 -31.87 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 - O2(g) -11.75 -14.86 -3.11 O2 + O2(g) -11.73 -14.84 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5752,21 +5741,21 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 11.044 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 290 + pe = 2.019 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 285 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 - Viscosity (mPa s) = 0.37860 + Viscosity (mPa s) = 0.37856 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.703e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.496e-01 Temperature (°C) = 75.00 Pressure (atm) = 38.71 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 35 Total H = 1.109719e+02 Total O = 5.638485e+01 @@ -5776,29 +5765,29 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 Species Molality Activity Molality Activity Gamma cm³/mol H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 - OH- 4.713e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 + OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.254 -97.254 0.000 39.07 +C(-4) 8.775e-26 + CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 - HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.42 - CO3-2 8.679e-11 7.788e-11 -10.062 -10.109 -0.047 -4.22 -H(0) 1.524e-32 - H2 7.619e-33 7.619e-33 -32.118 -32.118 0.000 28.56 -O(0) 8.689e-15 - O2 4.345e-15 4.345e-15 -14.362 -14.362 0.000 32.88 + HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 + CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 +H(0) 1.707e-14 + H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) - CH4(g) -94.22 -97.25 -3.04 CH4 + CH4(g) -22.02 -25.06 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 - H2(g) -28.97 -32.12 -3.15 H2 + 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) -11.25 -14.36 -3.12 O2 + O2(g) -47.34 -50.46 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5847,15 +5836,15 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance - pe = 11.156 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 337 + pe = 1.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 327 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 - Viscosity (mPa s) = 0.37908 + Viscosity (mPa s) = 0.37903 Activity of water = 0.990 - Ionic strength (mol/kgw) = 5.461e-04 + Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 6.050e-01 Temperature (°C) = 75.00 Pressure (atm) = 55.38 @@ -5873,27 +5862,27 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.526 -97.525 0.000 39.07 +C(-4) 5.788e-25 + CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 C(4) 6.050e-01 CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 - HCO3- 5.461e-04 5.305e-04 -3.263 -3.275 -0.013 25.47 - CO3-2 8.897e-11 7.921e-11 -10.051 -10.101 -0.050 -4.01 -H(0) 1.200e-32 - H2 6.002e-33 6.003e-33 -32.222 -32.222 0.000 28.55 -O(0) 1.351e-14 - O2 6.753e-15 6.754e-15 -14.171 -14.170 0.000 32.83 + HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 + CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 +H(0) 2.520e-14 + H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) - CH4(g) -94.48 -97.53 -3.05 CH4 + CH4(g) -21.19 -24.24 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -29.07 -32.22 -3.16 H2 + H2(g) -10.74 -13.90 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -11.05 -14.17 -3.13 O2 + O2(g) -47.69 -50.81 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5942,15 +5931,15 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 11.195 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 369 + pe = 2.005 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 356 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 - Viscosity (mPa s) = 0.37950 + Viscosity (mPa s) = 0.37944 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.986e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.238e-01 Temperature (°C) = 75.00 Pressure (atm) = 70.32 @@ -5968,27 +5957,27 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.456 -97.456 0.000 39.07 +C(-4) 1.164e-24 + CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 C(4) 7.238e-01 CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 - HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.51 - CO3-2 9.078e-11 8.041e-11 -10.042 -10.095 -0.053 -3.83 -H(0) 1.185e-32 - H2 5.925e-33 5.926e-33 -32.227 -32.227 0.000 28.54 -O(0) 1.343e-14 - O2 6.714e-15 6.715e-15 -14.173 -14.173 0.000 32.79 + HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 + CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 +H(0) 2.847e-14 + H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) - CH4(g) -94.40 -97.46 -3.05 CH4 + CH4(g) -20.88 -23.93 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -29.06 -32.23 -3.16 H2 + H2(g) -10.68 -13.85 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -11.04 -14.17 -3.13 O2 + O2(g) -47.80 -50.93 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6037,13 +6026,13 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Description of solution---------------------------- pH = 3.209 Charge balance - pe = 11.161 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 392 + pe = 1.984 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 376 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 - Viscosity (mPa s) = 0.37987 + Viscosity (mPa s) = 0.37980 Activity of water = 0.987 - Ionic strength (mol/kgw) = 6.365e-04 + Ionic strength (mol/kgw) = 6.364e-04 Mass of water (kg) = 9.993e-01 Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 8.142e-01 @@ -6051,7 +6040,7 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 Pressure (atm) = 83.65 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 20 Total H = 1.109381e+02 Total O = 5.709630e+01 @@ -6060,30 +6049,30 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.365e-04 6.175e-04 -3.196 -3.209 -0.013 0.00 + H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.935 -96.935 0.000 39.07 +C(-4) 3.073e-24 + CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 C(4) 8.142e-01 CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 - HCO3- 6.365e-04 6.169e-04 -3.196 -3.210 -0.014 25.54 - CO3-2 9.231e-11 8.148e-11 -10.035 -10.089 -0.054 -3.68 -H(0) 1.543e-32 - H2 7.713e-33 7.715e-33 -32.113 -32.113 0.000 28.54 -O(0) 7.708e-15 - O2 3.854e-15 3.855e-15 -14.414 -14.414 0.000 32.75 + HCO3- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 + CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 +H(0) 3.498e-14 + H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) - CH4(g) -93.87 -96.93 -3.06 CH4 + CH4(g) -20.45 -23.51 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -28.94 -32.11 -3.17 H2 + H2(g) -10.59 -13.76 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -11.27 -14.41 -3.14 O2 + O2(g) -47.99 -51.13 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6132,11 +6121,11 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance - pe = 11.265 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 409 + pe = 1.945 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 391 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 - Viscosity (mPa s) = 0.38019 + Viscosity (mPa s) = 0.38013 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 @@ -6155,30 +6144,30 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.648e-04 6.446e-04 -3.177 -3.191 -0.013 0.00 + H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.585 -97.585 0.000 39.06 +C(-4) 9.441e-24 + CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 C(4) 8.833e-01 CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 - HCO3- 6.648e-04 6.440e-04 -3.177 -3.191 -0.014 25.57 - CO3-2 9.364e-11 8.245e-11 -10.029 -10.084 -0.055 -3.54 -H(0) 1.032e-32 - H2 5.162e-33 5.163e-33 -32.287 -32.287 0.000 28.53 -O(0) 1.680e-14 - O2 8.400e-15 8.401e-15 -14.076 -14.076 0.000 32.72 + HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 + CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 +H(0) 4.508e-14 + H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -94.52 -97.59 -3.07 CH4 + CH4(g) -19.96 -23.02 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -29.11 -32.29 -3.17 H2 + H2(g) -10.47 -13.65 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -10.93 -14.08 -3.15 O2 + O2(g) -48.21 -51.36 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6227,15 +6216,15 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 11.228 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 422 + pe = 1.879 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 402 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 - Viscosity (mPa s) = 0.38049 + Viscosity (mPa s) = 0.38042 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.868e-04 + Ionic strength (mol/kgw) = 6.867e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.370e-01 Temperature (°C) = 75.00 Pressure (atm) = 106.37 @@ -6250,30 +6239,30 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.868e-04 6.656e-04 -3.163 -3.177 -0.014 0.00 + H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.164 -97.164 0.000 39.06 +C(-4) 4.230e-23 + CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 C(4) 9.370e-01 CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 - HCO3- 6.868e-04 6.650e-04 -3.163 -3.177 -0.014 25.60 - CO3-2 9.483e-11 8.333e-11 -10.023 -10.079 -0.056 -3.41 -H(0) 1.288e-32 - H2 6.442e-33 6.443e-33 -32.191 -32.191 0.000 28.53 -O(0) 1.056e-14 - O2 5.278e-15 5.279e-15 -14.278 -14.277 0.000 32.69 + HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 + CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 +H(0) 6.421e-14 + H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -94.09 -97.16 -3.08 CH4 + CH4(g) -19.30 -22.37 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -29.01 -32.19 -3.18 H2 + H2(g) -10.31 -13.49 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -11.13 -14.28 -3.15 O2 + O2(g) -48.52 -51.67 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6322,13 +6311,13 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 11.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 432 + pe = 1.968 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 411 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 - Viscosity (mPa s) = 0.38077 + Viscosity (mPa s) = 0.38069 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.046e-04 + Ionic strength (mol/kgw) = 7.045e-04 Mass of water (kg) = 9.988e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 9.802e-01 @@ -6336,7 +6325,7 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 Pressure (atm) = 116.43 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 26 Total H = 1.108851e+02 Total O = 5.740062e+01 @@ -6345,30 +6334,30 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.046e-04 6.826e-04 -3.152 -3.166 -0.014 0.00 - OH- 3.360e-10 3.250e-10 -9.474 -9.488 -0.014 -4.84 + H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 + OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -95.851 -95.851 0.000 39.06 +C(-4) 1.039e-23 + CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 - HCO3- 7.046e-04 6.820e-04 -3.152 -3.166 -0.014 25.62 - CO3-2 9.591e-11 8.415e-11 -10.018 -10.075 -0.057 -3.30 -H(0) 2.697e-32 - H2 1.348e-32 1.349e-32 -31.870 -31.870 0.000 28.52 -O(0) 2.362e-15 - O2 1.181e-15 1.181e-15 -14.928 -14.928 0.000 32.67 + HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 + CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 +H(0) 4.444e-14 + H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -92.77 -95.85 -3.08 CH4 + CH4(g) -19.90 -22.98 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -28.69 -31.87 -3.18 H2 + H2(g) -10.47 -13.65 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -11.77 -14.93 -3.16 O2 + O2(g) -48.21 -51.36 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6417,13 +6406,13 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 441 + pe = 2.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 419 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 - Viscosity (mPa s) = 0.38103 + Viscosity (mPa s) = 0.38095 Activity of water = 0.984 - Ionic strength (mol/kgw) = 7.198e-04 + Ionic strength (mol/kgw) = 7.197e-04 Mass of water (kg) = 9.986e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.016e+00 @@ -6440,30 +6429,30 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.198e-04 6.971e-04 -3.143 -3.157 -0.014 0.00 - OH- 3.316e-10 3.206e-10 -9.479 -9.494 -0.015 -4.87 + H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.316e-10 3.207e-10 -9.479 -9.494 -0.015 -4.87 H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.431 -96.431 0.000 39.06 +C(-4) 4.141e-25 + CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 C(4) 1.016e+00 CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 - HCO3- 7.198e-04 6.965e-04 -3.143 -3.157 -0.014 25.64 - CO3-2 9.693e-11 8.495e-11 -10.014 -10.071 -0.057 -3.19 -H(0) 1.903e-32 - H2 9.513e-33 9.515e-33 -32.022 -32.022 0.000 28.52 -O(0) 4.655e-15 - O2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 32.64 + HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 + CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 +H(0) 1.956e-14 + H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -93.34 -96.43 -3.09 CH4 + CH4(g) -21.30 -24.38 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -28.83 -32.02 -3.19 H2 + H2(g) -10.82 -14.01 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -11.47 -14.63 -3.16 O2 + O2(g) -47.50 -50.66 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6512,13 +6501,13 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance - pe = 11.245 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 449 + pe = 2.246 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 426 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 - Viscosity (mPa s) = 0.38130 + Viscosity (mPa s) = 0.38121 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.335e-04 + Ionic strength (mol/kgw) = 7.333e-04 Mass of water (kg) = 9.984e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.048e+00 @@ -6535,30 +6524,30 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.335e-04 7.102e-04 -3.135 -3.149 -0.014 0.00 - OH- 3.280e-10 3.171e-10 -9.484 -9.499 -0.015 -4.90 + H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.281e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.045 -97.045 0.000 39.06 +C(-4) 8.872e-26 + CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 C(4) 1.048e+00 CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 - HCO3- 7.335e-04 7.095e-04 -3.135 -3.149 -0.014 25.67 - CO3-2 9.796e-11 8.575e-11 -10.009 -10.067 -0.058 -3.08 -H(0) 1.318e-32 - H2 6.592e-33 6.593e-33 -32.181 -32.181 0.000 28.51 -O(0) 9.514e-15 - O2 4.757e-15 4.758e-15 -14.323 -14.323 0.000 32.62 + HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 + CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 +H(0) 1.313e-14 + H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -93.95 -97.04 -3.09 CH4 + CH4(g) -21.96 -25.05 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -28.99 -32.18 -3.19 H2 + H2(g) -10.99 -14.18 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -11.16 -14.32 -3.16 O2 + O2(g) -47.15 -50.32 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6607,21 +6596,21 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 2.150 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 457 + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 433 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 - Viscosity (mPa s) = 0.38157 + Viscosity (mPa s) = 0.38149 Activity of water = 0.983 - Ionic strength (mol/kgw) = 7.465e-04 + Ionic strength (mol/kgw) = 7.462e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.077e+00 Temperature (°C) = 75.00 Pressure (atm) = 146.06 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 22 Total H = 1.108116e+02 Total O = 5.755578e+01 @@ -6630,30 +6619,30 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.465e-04 7.226e-04 -3.127 -3.141 -0.014 0.00 - OH- 3.251e-10 3.142e-10 -9.488 -9.503 -0.015 -4.94 + H+ 7.462e-04 7.224e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 -C(-4) 6.055e-25 - CH4 6.055e-25 6.057e-25 -24.218 -24.218 0.000 39.05 +C(-4) 3.179e-24 + CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 C(4) 1.077e+00 CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 - HCO3- 7.465e-04 7.219e-04 -3.127 -3.142 -0.015 25.69 - CO3-2 9.903e-11 8.660e-11 -10.004 -10.063 -0.058 -2.97 -H(0) 2.095e-14 - H2 1.047e-14 1.048e-14 -13.980 -13.980 0.000 28.51 + HCO3- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 + CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 +H(0) 3.171e-14 + H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.733 -50.733 0.000 32.59 + O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -21.12 -24.22 -3.10 CH4 + CH4(g) -20.40 -23.50 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -10.78 -13.98 -3.20 H2 + H2(g) -10.60 -13.80 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -47.56 -50.73 -3.17 O2 + O2(g) -47.92 -51.09 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6702,15 +6691,15 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance - pe = 2.173 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 465 + pe = 1.950 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 440 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 - Viscosity (mPa s) = 0.38188 + Viscosity (mPa s) = 0.38179 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.595e-04 + Ionic strength (mol/kgw) = 7.592e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.105e+00 Temperature (°C) = 75.00 Pressure (atm) = 157.24 @@ -6725,30 +6714,30 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.595e-04 7.350e-04 -3.119 -3.134 -0.014 0.00 - OH- 3.225e-10 3.116e-10 -9.491 -9.506 -0.015 -4.97 + H+ 7.591e-04 7.347e-04 -3.120 -3.134 -0.014 0.00 + OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 -C(-4) 4.549e-25 - CH4 4.549e-25 4.549e-25 -24.342 -24.342 0.000 39.05 +C(-4) 2.777e-23 + CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 C(4) 1.105e+00 CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 - HCO3- 7.595e-04 7.342e-04 -3.119 -3.134 -0.015 25.72 - CO3-2 1.002e-10 8.752e-11 -9.999 -10.058 -0.059 -2.84 -H(0) 1.924e-14 - H2 9.621e-15 9.623e-15 -14.017 -14.017 0.000 28.50 + HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 + CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 +H(0) 5.378e-14 + H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.669 -50.669 0.000 32.56 + O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -21.24 -24.34 -3.11 CH4 + CH4(g) -19.45 -22.56 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -10.82 -14.02 -3.20 H2 + H2(g) -10.37 -13.57 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -47.49 -50.67 -3.18 O2 + O2(g) -48.39 -51.56 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6797,53 +6786,53 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance - pe = 2.127 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 472 + pe = 1.990 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 447 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 - Viscosity (mPa s) = 0.38222 + Viscosity (mPa s) = 0.38213 Activity of water = 0.982 - Ionic strength (mol/kgw) = 7.730e-04 + Ionic strength (mol/kgw) = 7.726e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.133e+00 Temperature (°C) = 75.00 Pressure (atm) = 169.89 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107517e+02 - Total O = 5.763696e+01 + Total O = 5.763695e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.730e-04 7.479e-04 -3.112 -3.126 -0.014 0.00 - OH- 3.202e-10 3.093e-10 -9.495 -9.510 -0.015 -5.01 + H+ 7.726e-04 7.475e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 -C(-4) 1.231e-24 - CH4 1.231e-24 1.231e-24 -23.910 -23.910 0.000 39.05 +C(-4) 1.540e-23 + CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 C(4) 1.133e+00 CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 - HCO3- 7.730e-04 7.471e-04 -3.112 -3.127 -0.015 25.75 - CO3-2 1.015e-10 8.858e-11 -9.994 -10.053 -0.059 -2.70 -H(0) 2.433e-14 - H2 1.217e-14 1.217e-14 -13.915 -13.915 0.000 28.50 + HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 + CO3-2 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 +H(0) 4.576e-14 + H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.883 -50.883 0.000 32.53 + O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -20.80 -23.91 -3.11 CH4 + CH4(g) -19.70 -22.81 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -10.71 -13.91 -3.21 H2 + H2(g) -10.43 -13.64 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -47.70 -50.88 -3.18 O2 + O2(g) -48.25 -51.43 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6893,12 +6882,12 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 pH = 3.118 Charge balance pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 481 + Specific Conductance (µS/cm, 75°C) = 454 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38262 + Viscosity (mPa s) = 0.38252 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.876e-04 + Ionic strength (mol/kgw) = 7.871e-04 Mass of water (kg) = 9.973e-01 Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.162e+00 @@ -6915,20 +6904,20 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.876e-04 7.619e-04 -3.104 -3.118 -0.014 0.00 - OH- 3.182e-10 3.072e-10 -9.497 -9.513 -0.015 -5.05 + H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.184e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 -C(-4) 1.999e-24 - CH4 1.999e-24 1.999e-24 -23.699 -23.699 0.000 39.05 +C(-4) 1.984e-24 + CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 C(4) 1.162e+00 CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 - HCO3- 7.876e-04 7.611e-04 -3.104 -3.119 -0.015 25.78 - CO3-2 1.030e-10 8.981e-11 -9.987 -10.047 -0.060 -2.54 -H(0) 2.704e-14 - H2 1.352e-14 1.352e-14 -13.869 -13.869 0.000 28.49 + HCO3- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 + CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 +H(0) 2.699e-14 + H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.987 -50.987 0.000 32.49 + O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 ------------------------------Saturation indices------------------------------- @@ -6986,22 +6975,22 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Description of solution---------------------------- - pH = 3.109 Charge balance - pe = 2.165 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 490 + pH = 3.110 Charge balance + pe = 2.181 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 462 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38309 + Viscosity (mPa s) = 0.38298 Activity of water = 0.981 - Ionic strength (mol/kgw) = 8.038e-04 + Ionic strength (mol/kgw) = 8.031e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.193e+00 Temperature (°C) = 75.00 Pressure (atm) = 201.89 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 30 Total H = 1.106846e+02 Total O = 5.772096e+01 @@ -7010,30 +6999,30 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.038e-04 7.773e-04 -3.095 -3.109 -0.015 0.00 - OH- 3.163e-10 3.054e-10 -9.500 -9.515 -0.015 -5.11 + H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 + OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 8.347e-25 - CH4 8.347e-25 8.349e-25 -24.078 -24.078 0.000 39.04 +C(-4) 6.179e-25 + CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 - HCO3- 8.038e-04 7.764e-04 -3.095 -3.110 -0.015 25.82 - CO3-2 1.048e-10 9.127e-11 -9.980 -10.040 -0.060 -2.36 -H(0) 2.137e-14 - H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.49 + HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 + CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 +H(0) 1.982e-14 + H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.797 -50.797 0.000 32.45 + O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -20.95 -24.08 -3.13 CH4 + CH4(g) -21.08 -24.21 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -10.75 -13.97 -3.22 H2 + H2(g) -10.78 -14.00 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -47.60 -50.80 -3.20 O2 + O2(g) -47.53 -50.73 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7082,19 +7071,19 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.388 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 500 + pe = 2.157 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 472 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 - Viscosity (mPa s) = 0.38364 + Viscosity (mPa s) = 0.38353 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.219e-04 + Ionic strength (mol/kgw) = 8.210e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.226e+00 Temperature (°C) = 75.00 Pressure (atm) = 222.54 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.106489e+02 @@ -7105,30 +7094,30 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.219e-04 7.945e-04 -3.085 -3.100 -0.015 0.00 - OH- 3.148e-10 3.038e-10 -9.502 -9.517 -0.015 -5.17 + H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 + OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.620e-26 - CH4 1.620e-26 1.620e-26 -25.791 -25.790 0.000 39.04 +C(-4) 1.149e-24 + CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 - HCO3- 8.219e-04 7.937e-04 -3.085 -3.100 -0.015 25.87 - CO3-2 1.070e-10 9.302e-11 -9.971 -10.031 -0.061 -2.14 -H(0) 7.819e-15 - H2 3.909e-15 3.910e-15 -14.408 -14.408 0.000 28.48 + HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 + CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 +H(0) 2.269e-14 + H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.940 -49.940 0.000 32.40 + O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -22.65 -25.79 -3.14 CH4 + CH4(g) -20.80 -23.94 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -11.18 -14.41 -3.23 H2 + H2(g) -10.72 -13.95 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -46.73 -49.94 -3.21 O2 + O2(g) -47.66 -50.87 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7176,22 +7165,22 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 ----------------------------Description of solution---------------------------- - pH = 3.089 Charge balance - pe = 2.277 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 512 + pH = 3.090 Charge balance + pe = 2.124 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 482 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 - Viscosity (mPa s) = 0.38431 + Viscosity (mPa s) = 0.38420 Activity of water = 0.980 - Ionic strength (mol/kgw) = 8.425e-04 + Ionic strength (mol/kgw) = 8.413e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.261e+00 Temperature (°C) = 75.00 Pressure (atm) = 247.32 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 59 + Iterations = 60 Total H = 1.106123e+02 Total O = 5.781815e+01 @@ -7200,30 +7189,30 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.425e-04 8.142e-04 -3.074 -3.089 -0.015 0.00 - OH- 3.136e-10 3.025e-10 -9.504 -9.519 -0.016 -5.24 + H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 + OH- 3.140e-10 3.030e-10 -9.503 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 -C(-4) 1.512e-25 - CH4 1.512e-25 1.512e-25 -24.820 -24.820 0.000 39.03 +C(-4) 2.508e-24 + CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 - HCO3- 8.425e-04 8.133e-04 -3.074 -3.090 -0.015 25.93 - CO3-2 1.096e-10 9.514e-11 -9.960 -10.022 -0.061 -1.88 -H(0) 1.336e-14 - H2 6.679e-15 6.681e-15 -14.175 -14.175 0.000 28.47 + HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 + CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 +H(0) 2.696e-14 + H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.426 -50.426 0.000 32.34 + O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -21.66 -24.82 -3.16 CH4 + CH4(g) -20.44 -23.60 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -10.94 -14.18 -3.24 H2 + H2(g) -10.63 -13.87 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -47.21 -50.43 -3.22 O2 + O2(g) -47.82 -51.04 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7271,20 +7260,20 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Description of solution---------------------------- - pH = 3.077 Charge balance - pe = 2.243 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 525 + pH = 3.078 Charge balance + pe = 2.151 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 495 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 - Viscosity (mPa s) = 0.38512 + Viscosity (mPa s) = 0.38499 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.662e-04 + Ionic strength (mol/kgw) = 8.646e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.298e+00 Temperature (°C) = 75.00 Pressure (atm) = 277.14 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.105752e+02 @@ -7295,30 +7284,30 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.662e-04 8.368e-04 -3.062 -3.077 -0.015 0.00 - OH- 3.129e-10 3.017e-10 -9.505 -9.520 -0.016 -5.33 + H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 + OH- 3.134e-10 3.023e-10 -9.504 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 -C(-4) 3.510e-25 - CH4 3.510e-25 3.510e-25 -24.455 -24.455 0.000 39.03 +C(-4) 1.866e-24 + CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 C(4) 1.298e+00 CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 - HCO3- 8.662e-04 8.358e-04 -3.062 -3.078 -0.016 25.99 - CO3-2 1.127e-10 9.771e-11 -9.948 -10.010 -0.062 -1.57 -H(0) 1.606e-14 - H2 8.030e-15 8.032e-15 -14.095 -14.095 0.000 28.45 + HCO3- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 + CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 +H(0) 2.439e-14 + H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.610 -50.610 0.000 32.27 + O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -21.28 -24.45 -3.18 CH4 + CH4(g) -20.55 -23.73 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -10.84 -14.10 -3.25 H2 + H2(g) -10.66 -13.91 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -47.38 -50.61 -3.23 O2 + O2(g) -47.74 -50.97 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7366,22 +7355,22 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Description of solution---------------------------- - pH = 3.064 Charge balance - pe = 2.155 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 541 + pH = 3.065 Charge balance + pe = 2.230 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 509 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 - Viscosity (mPa s) = 0.38609 + Viscosity (mPa s) = 0.38595 Activity of water = 0.979 - Ionic strength (mol/kgw) = 8.935e-04 + Ionic strength (mol/kgw) = 8.914e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.339e+00 Temperature (°C) = 75.00 Pressure (atm) = 313.08 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 + Iterations = 76 Total H = 1.105382e+02 Total O = 5.793600e+01 @@ -7390,30 +7379,30 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.935e-04 8.628e-04 -3.049 -3.064 -0.015 0.00 - OH- 3.128e-10 3.015e-10 -9.505 -9.521 -0.016 -5.43 + H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 + OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 2.221e-24 - CH4 2.221e-24 2.221e-24 -23.654 -23.653 0.000 39.02 +C(-4) 5.452e-25 + CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 C(4) 1.339e+00 CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 - HCO3- 8.935e-04 8.618e-04 -3.049 -3.065 -0.016 26.07 - CO3-2 1.165e-10 1.008e-10 -9.934 -9.996 -0.063 -1.21 -H(0) 2.471e-14 - H2 1.235e-14 1.236e-14 -13.908 -13.908 0.000 28.44 + HCO3- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 + CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 +H(0) 1.739e-14 + H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.013 -51.013 0.000 32.18 + O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -20.46 -23.65 -3.20 CH4 + CH4(g) -21.07 -24.26 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -10.64 -13.91 -3.27 H2 + H2(g) -10.79 -14.06 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -47.76 -51.01 -3.25 O2 + O2(g) -47.46 -50.71 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7461,60 +7450,67 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 ----------------------------Description of solution---------------------------- - pH = 3.049 Charge balance - pe = 2.101 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 558 + pH = 3.050 Charge balance + pe = 2.295 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 525 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 - Viscosity (mPa s) = 0.38726 + Viscosity (mPa s) = 0.38711 Activity of water = 0.978 - Ionic strength (mol/kgw) = 9.254e-04 + Ionic strength (mol/kgw) = 9.224e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 75.00 Pressure (atm) = 356.38 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 84 + Iterations = 86 Total H = 1.105018e+02 - Total O = 5.800455e+01 + Total O = 5.800454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.254e-04 8.931e-04 -3.034 -3.049 -0.015 0.00 - OH- 3.135e-10 3.020e-10 -9.504 -9.520 -0.016 -5.54 + H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 + OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 7.616e-24 - CH4 7.616e-24 7.618e-24 -23.118 -23.118 0.000 39.01 +C(-4) 2.089e-25 + CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 C(4) 1.383e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 - HCO3- 9.254e-04 8.920e-04 -3.034 -3.050 -0.016 26.16 - CO3-2 1.212e-10 1.047e-10 -9.916 -9.980 -0.064 -0.79 -H(0) 3.244e-14 - H2 1.622e-14 1.622e-14 -13.790 -13.790 0.000 28.42 + HCO3- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 + CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 +H(0) 1.320e-14 + H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.285 -51.285 0.000 32.08 + O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -19.89 -23.12 -3.22 CH4 + CH4(g) -21.46 -24.68 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -10.50 -13.79 -3.29 H2 + H2(g) -10.89 -14.18 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -48.01 -51.28 -3.27 O2 + O2(g) -47.23 -50.50 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + Using solution 1. Using gas phase 1. Using temperature 3. @@ -7556,22 +7552,22 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 ----------------------------Description of solution---------------------------- - pH = 3.032 Charge balance - pe = 2.336 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 578 + pH = 3.034 Charge balance + pe = 12.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 544 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 - Viscosity (mPa s) = 0.38867 + Viscosity (mPa s) = 0.38850 Activity of water = 0.977 - Ionic strength (mol/kgw) = 9.626e-04 + Ionic strength (mol/kgw) = 9.585e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.431e+00 Temperature (°C) = 75.00 Pressure (atm) = 408.56 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 + Iterations = 122 (223 overall) Total H = 1.104668e+02 Total O = 5.808036e+01 @@ -7580,30 +7576,30 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.626e-04 9.286e-04 -3.017 -3.032 -0.016 0.00 - OH- 3.153e-10 3.035e-10 -9.501 -9.518 -0.016 -5.68 + H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 + OH- 3.166e-10 3.048e-10 -9.500 -9.516 -0.016 -5.68 H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 -C(-4) 1.331e-25 - CH4 1.331e-25 1.332e-25 -24.876 -24.876 0.000 39.00 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.932 -104.932 0.000 39.00 C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 - HCO3- 9.626e-04 9.274e-04 -3.017 -3.033 -0.016 26.27 - CO3-2 1.269e-10 1.093e-10 -9.897 -9.961 -0.065 -0.29 -H(0) 1.131e-14 - H2 5.657e-15 5.659e-15 -14.247 -14.247 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.412 -50.412 0.000 31.97 + HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 + CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 +H(0) 1.096e-34 + H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 +O(0) 8.268e-11 + O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -21.62 -24.88 -3.25 CH4 + CH4(g) -101.68 -104.93 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 - H2(g) -10.94 -14.25 -3.31 H2 + H2(g) -30.95 -34.26 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -47.12 -50.41 -3.30 O2 + O2(g) -7.09 -10.38 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7658,54 +7654,54 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 ----------------------------Description of solution---------------------------- - pH = 3.013 Charge balance - pe = 2.768 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 602 + pH = 3.016 Charge balance + pe = 12.359 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 567 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 - Viscosity (mPa s) = 0.39037 + Viscosity (mPa s) = 0.39018 Activity of water = 0.977 - Ionic strength (mol/kgw) = 1.006e-03 + Ionic strength (mol/kgw) = 1.001e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.481e+00 Temperature (°C) = 75.00 Pressure (atm) = 471.44 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 146 (247 overall) + Iterations = 35 (136 overall) Total H = 1.104339e+02 - Total O = 5.816399e+01 + Total O = 5.816398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.006e-03 9.702e-04 -2.997 -3.013 -0.016 0.00 - OH- 3.185e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 + H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 + OH- 3.203e-10 3.082e-10 -9.494 -9.511 -0.017 -5.84 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 -C(-4) 6.275e-29 - CH4 6.275e-29 6.276e-29 -28.202 -28.202 0.000 38.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.948 -104.948 0.000 38.98 C(4) 1.481e+00 CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 - HCO3- 1.006e-03 9.689e-04 -2.997 -3.014 -0.016 26.40 - CO3-2 1.339e-10 1.150e-10 -9.873 -9.939 -0.066 0.29 -H(0) 1.588e-15 - H2 7.938e-16 7.940e-16 -15.100 -15.100 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -48.756 -48.756 0.000 31.83 + HCO3- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 + CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 +H(0) 1.034e-34 + H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) - CH4(g) -24.91 -28.20 -3.29 CH4 + CH4(g) -101.66 -104.95 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 - H2(g) -11.76 -15.10 -3.34 H2 + H2(g) -30.95 -34.29 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 - O2(g) -45.43 -48.76 -3.33 O2 + O2(g) -7.06 -10.38 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7760,54 +7756,54 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 ----------------------------Description of solution---------------------------- - pH = 2.992 Charge balance - pe = 12.662 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 630 + pH = 2.995 Charge balance + pe = 12.378 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 593 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 - Viscosity (mPa s) = 0.39243 + Viscosity (mPa s) = 0.39221 Activity of water = 0.976 - Ionic strength (mol/kgw) = 1.058e-03 + Ionic strength (mol/kgw) = 1.050e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.535e+00 Temperature (°C) = 75.00 Pressure (atm) = 547.25 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 101 (202 overall) + Iterations = 36 (137 overall) Total H = 1.104039e+02 - Total O = 5.825587e+01 + Total O = 5.825586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.058e-03 1.019e-03 -2.975 -2.992 -0.016 0.00 - OH- 3.238e-10 3.113e-10 -9.490 -9.507 -0.017 -6.01 + H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 + OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 38.96 + CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 C(4) 1.535e+00 CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 - HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.54 - CO3-2 1.425e-10 1.221e-10 -9.846 -9.913 -0.067 0.96 -H(0) 2.649e-35 - H2 1.325e-35 1.325e-35 -34.878 -34.878 0.000 28.36 -O(0) 1.096e-09 - O2 5.480e-10 5.482e-10 -9.261 -9.261 0.000 31.68 + HCO3- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 + CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 +H(0) 9.645e-35 + H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 +O(0) 8.270e-11 + O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) - CH4(g) -103.88 -107.21 -3.34 CH4 + CH4(g) -101.63 -104.97 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 - H2(g) -31.51 -34.88 -3.37 H2 + H2(g) -30.95 -34.32 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 - O2(g) -5.90 -9.26 -3.36 O2 + O2(g) -7.02 -10.38 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7862,54 +7858,54 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Description of solution---------------------------- - pH = 2.967 Charge balance - pe = 12.685 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 662 + pH = 2.972 Charge balance + pe = 12.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 624 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 - Viscosity (mPa s) = 0.39492 + Viscosity (mPa s) = 0.39467 Activity of water = 0.975 - Ionic strength (mol/kgw) = 1.120e-03 + Ionic strength (mol/kgw) = 1.108e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.593e+00 Temperature (°C) = 75.00 Pressure (atm) = 638.75 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103780e+02 - Total O = 5.835631e+01 + Total O = 5.835630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.120e-03 1.078e-03 -2.951 -2.967 -0.017 0.00 - OH- 3.317e-10 3.186e-10 -9.479 -9.497 -0.018 -6.22 + H+ 1.108e-03 1.067e-03 -2.955 -2.972 -0.016 0.00 + OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -6.22 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.241 -107.241 0.000 38.94 + CH4 0.000e+00 0.000e+00 -104.996 -104.996 0.000 38.94 C(4) 1.593e+00 CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 - HCO3- 1.120e-03 1.076e-03 -2.951 -2.968 -0.017 26.72 - CO3-2 1.531e-10 1.307e-10 -9.815 -9.884 -0.069 1.73 -H(0) 2.437e-35 - H2 1.218e-35 1.219e-35 -34.914 -34.914 0.000 28.33 -O(0) 1.096e-09 - O2 5.482e-10 5.483e-10 -9.261 -9.261 0.000 31.50 + HCO3- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 + CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 +H(0) 8.872e-35 + H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) - CH4(g) -103.85 -107.24 -3.39 CH4 + CH4(g) -101.61 -105.00 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 - H2(g) -31.51 -34.91 -3.41 H2 + H2(g) -30.95 -34.35 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 - O2(g) -5.86 -9.26 -3.40 O2 + O2(g) -6.98 -10.38 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7964,54 +7960,54 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 ----------------------------Description of solution---------------------------- - pH = 2.940 Charge balance - pe = 12.710 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 700 + pH = 2.946 Charge balance + pe = 12.424 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 660 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.39795 + Viscosity (mPa s) = 0.39767 Activity of water = 0.974 - Ionic strength (mol/kgw) = 1.194e-03 + Ionic strength (mol/kgw) = 1.177e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.653e+00 Temperature (°C) = 75.00 Pressure (atm) = 749.41 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 33 (134 overall) Total H = 1.103572e+02 - Total O = 5.846545e+01 + Total O = 5.846543e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.194e-03 1.148e-03 -2.923 -2.940 -0.017 0.00 - OH- 3.434e-10 3.295e-10 -9.464 -9.482 -0.018 -6.44 + H+ 1.177e-03 1.132e-03 -2.929 -2.946 -0.017 0.00 + OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.277 -107.277 0.000 38.91 + CH4 0.000e+00 0.000e+00 -105.032 -105.032 0.000 38.91 C(4) 1.653e+00 CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 - HCO3- 1.194e-03 1.147e-03 -2.923 -2.941 -0.018 26.91 - CO3-2 1.663e-10 1.414e-10 -9.779 -9.849 -0.070 2.61 -H(0) 2.204e-35 - H2 1.102e-35 1.102e-35 -34.958 -34.958 0.000 28.29 -O(0) 1.097e-09 - O2 5.483e-10 5.484e-10 -9.261 -9.261 0.000 31.30 + HCO3- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 + CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 +H(0) 8.024e-35 + H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 +O(0) 8.272e-11 + O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) - CH4(g) -103.82 -107.28 -3.46 CH4 + CH4(g) -101.58 -105.03 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 - H2(g) -31.50 -34.96 -3.45 H2 + H2(g) -30.94 -34.40 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 - O2(g) -5.81 -9.26 -3.45 O2 + O2(g) -6.93 -10.38 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8055,7 +8051,7 @@ Total pressure: 883.67 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.94 8.716e+02 0.375 2.336e+01 2.429e+01 9.375e-01 +CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 -----------------------------Solution composition------------------------------ @@ -8066,54 +8062,54 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 ----------------------------Description of solution---------------------------- - pH = 2.909 Charge balance - pe = 12.739 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 746 + pH = 2.917 Charge balance + pe = 12.450 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 704 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 - Viscosity (mPa s) = 0.40166 + Viscosity (mPa s) = 0.40132 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.284e-03 + Ionic strength (mol/kgw) = 1.259e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.716e+00 Temperature (°C) = 75.00 Pressure (atm) = 883.67 - Electrical balance (eq) = -1.209e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103426e+02 - Total O = 5.858316e+01 + Total O = 5.858312e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.284e-03 1.234e-03 -2.891 -2.909 -0.017 0.00 - OH- 3.604e-10 3.454e-10 -9.443 -9.462 -0.018 -6.70 + H+ 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 0.00 + OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.322 -107.322 0.000 38.88 + CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 C(4) 1.716e+00 CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 - HCO3- 1.284e-03 1.232e-03 -2.891 -2.910 -0.018 27.14 - CO3-2 1.828e-10 1.548e-10 -9.738 -9.810 -0.072 3.61 -H(0) 1.952e-35 - H2 9.759e-36 9.762e-36 -35.011 -35.010 0.000 28.26 -O(0) 1.097e-09 - O2 5.483e-10 5.485e-10 -9.261 -9.261 0.000 31.07 + HCO3- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 + CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 +H(0) 7.106e-35 + H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 +O(0) 8.273e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) - CH4(g) -103.79 -107.32 -3.53 CH4 - CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.6 atm, phi 0.375 - H2(g) -31.50 -35.01 -3.51 H2 + CH4(g) -101.54 -105.08 -3.53 CH4 + CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 + H2(g) -30.94 -34.45 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 - O2(g) -5.75 -9.26 -3.52 O2 + O2(g) -6.87 -10.38 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8168,54 +8164,54 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 ----------------------------Description of solution---------------------------- - pH = 2.874 Charge balance - pe = 12.772 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 801 + pH = 2.885 Charge balance + pe = 12.480 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 756 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 - Viscosity (mPa s) = 0.40620 + Viscosity (mPa s) = 0.40581 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.394e-03 + Ionic strength (mol/kgw) = 1.357e-03 Mass of water (kg) = 9.939e-01 Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.781e+00 Temperature (°C) = 75.00 Pressure (atm) = 1047.32 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 34 (135 overall) Total H = 1.103356e+02 - Total O = 5.870894e+01 + Total O = 5.870889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.394e-03 1.338e-03 -2.856 -2.874 -0.018 0.00 - OH- 3.850e-10 3.684e-10 -9.415 -9.434 -0.019 -6.98 + H+ 1.357e-03 1.303e-03 -2.867 -2.885 -0.018 0.00 + OH- 3.950e-10 3.783e-10 -9.403 -9.422 -0.019 -6.98 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.381 -107.381 0.000 38.84 + CH4 0.000e+00 0.000e+00 -105.136 -105.136 0.000 38.84 C(4) 1.781e+00 CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 - HCO3- 1.394e-03 1.336e-03 -2.856 -2.874 -0.019 27.39 - CO3-2 2.036e-10 1.715e-10 -9.691 -9.766 -0.075 4.74 -H(0) 1.684e-35 - H2 8.422e-36 8.424e-36 -35.075 -35.074 0.000 28.21 -O(0) 1.097e-09 - O2 5.484e-10 5.486e-10 -9.261 -9.261 0.000 30.82 + HCO3- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 + CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 +H(0) 6.132e-35 + H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 +O(0) 8.274e-11 + O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -103.75 -107.38 -3.63 CH4 + CH4(g) -101.50 -105.14 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 - H2(g) -31.49 -35.07 -3.58 H2 + H2(g) -30.93 -34.51 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 - O2(g) -5.67 -9.26 -3.59 O2 + O2(g) -6.79 -10.38 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8371,11 +8367,11 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Description of solution---------------------------- pH = 3.544 Charge balance - pe = 9.307 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 209 + pe = 9.305 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 206 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 - Viscosity (mPa s) = 0.28235 + Viscosity (mPa s) = 0.28228 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 @@ -8398,26 +8394,26 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.998 -87.998 0.000 41.03 + CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 - HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 24.09 - CO3-2 7.842e-11 7.157e-11 -10.106 -10.145 -0.040 -7.90 -H(0) 1.512e-29 - H2 7.558e-30 7.559e-30 -29.122 -29.122 0.000 28.56 -O(0) 3.044e-15 - O2 1.522e-15 1.522e-15 -14.818 -14.818 0.000 33.82 + HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 + CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 +H(0) 1.525e-29 + H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 +O(0) 2.989e-15 + O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -84.98 -88.00 -3.02 CH4 + CH4(g) -84.96 -87.98 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 H2(g) -26.01 -29.12 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.69 -14.82 -3.13 O2 + O2(g) -11.70 -14.83 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8466,13 +8462,13 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance - pe = 1.885 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 281 + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 273 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 - Viscosity (mPa s) = 0.28297 + Viscosity (mPa s) = 0.28288 Activity of water = 0.993 - Ionic strength (mol/kgw) = 3.940e-04 + Ionic strength (mol/kgw) = 3.941e-04 Mass of water (kg) = 9.991e-01 Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.049e-01 @@ -8480,7 +8476,7 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Pressure (atm) = 44.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 33 Total H = 1.109161e+02 Total O = 5.626718e+01 @@ -8489,30 +8485,30 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 3.940e-04 3.840e-04 -3.404 -3.416 -0.011 0.00 - OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11 + H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 + OH- 1.589e-09 1.547e-09 -8.799 -8.810 -0.012 -6.11 H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 -C(-4) 4.444e-28 - CH4 4.444e-28 4.444e-28 -27.352 -27.352 0.000 41.01 +C(-4) 1.776e-29 + CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 C(4) 4.049e-01 CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 - HCO3- 3.940e-04 3.838e-04 -3.404 -3.416 -0.011 24.18 - CO3-2 8.124e-11 7.310e-11 -10.090 -10.136 -0.046 -7.58 -H(0) 1.872e-14 - H2 9.362e-15 9.363e-15 -14.029 -14.029 0.000 28.55 + HCO3- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 + CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 +H(0) 8.372e-15 + H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.022 -45.022 0.000 33.76 + O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -24.32 -27.35 -3.03 CH4 + CH4(g) -25.72 -28.75 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -10.91 -14.03 -3.12 H2 + H2(g) -11.26 -14.38 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -41.89 -45.02 -3.14 O2 + O2(g) -41.19 -44.32 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8561,21 +8557,21 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 ----------------------------Description of solution---------------------------- pH = 3.348 Charge balance - pe = 1.949 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 328 + pe = 9.623 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 316 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 - Viscosity (mPa s) = 0.28353 + Viscosity (mPa s) = 0.28342 Activity of water = 0.991 - Ionic strength (mol/kgw) = 4.609e-04 + Ionic strength (mol/kgw) = 4.610e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 5.538e-01 Temperature (°C) = 100.00 Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 31 Total H = 1.108965e+02 Total O = 5.655464e+01 @@ -8584,30 +8580,30 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.609e-04 4.483e-04 -3.336 -3.348 -0.012 0.00 - OH- 1.383e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 + H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 + OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 6.246e-28 - CH4 6.246e-28 6.246e-28 -27.204 -27.204 0.000 40.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 C(4) 5.538e-01 CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 - HCO3- 4.609e-04 4.480e-04 -3.336 -3.349 -0.012 24.25 - CO3-2 8.350e-11 7.453e-11 -10.078 -10.128 -0.049 -7.29 -H(0) 1.871e-14 - H2 9.357e-15 9.358e-15 -14.029 -14.029 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.038 -45.038 0.000 33.69 + HCO3- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 + CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 +H(0) 8.388e-30 + H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 +O(0) 9.122e-15 + O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -24.16 -27.20 -3.04 CH4 + CH4(g) -85.56 -88.60 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -10.90 -14.03 -3.13 H2 + H2(g) -26.25 -29.38 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -41.89 -45.04 -3.14 O2 + O2(g) -11.20 -14.34 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8656,21 +8652,21 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance - pe = 2.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 362 + pe = 9.528 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 346 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 - Viscosity (mPa s) = 0.28404 + Viscosity (mPa s) = 0.28391 Activity of water = 0.989 - Ionic strength (mol/kgw) = 5.092e-04 + Ionic strength (mol/kgw) = 5.093e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 6.740e-01 Temperature (°C) = 100.00 Pressure (atm) = 81.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.108738e+02 Total O = 5.678324e+01 @@ -8679,30 +8675,30 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.092e-04 4.947e-04 -3.293 -3.306 -0.013 0.00 + H+ 5.093e-04 4.948e-04 -3.293 -3.306 -0.013 0.00 OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 -C(-4) 1.164e-28 - CH4 1.164e-28 1.164e-28 -27.934 -27.934 0.000 40.96 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 C(4) 6.740e-01 CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 - HCO3- 5.092e-04 4.943e-04 -3.293 -3.306 -0.013 24.32 - CO3-2 8.545e-11 7.586e-11 -10.068 -10.120 -0.052 -7.04 -H(0) 1.162e-14 - H2 5.810e-15 5.811e-15 -14.236 -14.236 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.639 -44.639 0.000 33.64 + HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 + CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 +H(0) 1.560e-29 + H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 +O(0) 2.547e-15 + O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -24.88 -27.93 -3.05 CH4 + CH4(g) -84.37 -87.42 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -11.10 -14.24 -3.13 H2 + H2(g) -25.97 -29.11 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -41.49 -44.64 -3.15 O2 + O2(g) -11.74 -14.89 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8751,21 +8747,21 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance - pe = 2.195 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 387 + pe = 2.016 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 369 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 - Viscosity (mPa s) = 0.28451 + Viscosity (mPa s) = 0.28436 Activity of water = 0.988 - Ionic strength (mol/kgw) = 5.461e-04 + Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 7.714e-01 Temperature (°C) = 100.00 Pressure (atm) = 97.41 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 31 Total H = 1.108478e+02 Total O = 5.696443e+01 @@ -8774,30 +8770,30 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.461e-04 5.300e-04 -3.263 -3.276 -0.013 0.00 + H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 3.337e-29 - CH4 3.337e-29 3.338e-29 -28.477 -28.477 0.000 40.94 +C(-4) 8.959e-28 + CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 C(4) 7.714e-01 CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 - HCO3- 5.461e-04 5.295e-04 -3.263 -3.276 -0.013 24.38 - CO3-2 8.718e-11 7.710e-11 -10.060 -10.113 -0.053 -6.80 -H(0) 8.159e-15 - H2 4.079e-15 4.080e-15 -14.389 -14.389 0.000 28.52 + HCO3- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 + CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 +H(0) 1.857e-14 + H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.345 -44.345 0.000 33.58 + O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -25.42 -28.48 -3.06 CH4 + CH4(g) -23.99 -27.05 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -11.25 -14.39 -3.14 H2 + H2(g) -10.89 -14.03 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -41.18 -44.35 -3.16 O2 + O2(g) -41.90 -45.06 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8846,53 +8842,53 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 3.253 Charge balance - pe = 2.035 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 408 + pe = 1.941 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 386 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 - Viscosity (mPa s) = 0.28494 + Viscosity (mPa s) = 0.28479 Activity of water = 0.986 - Ionic strength (mol/kgw) = 5.754e-04 + Ionic strength (mol/kgw) = 5.755e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 8.512e-01 Temperature (°C) = 100.00 Pressure (atm) = 112.79 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108184e+02 - Total O = 5.710869e+01 + Total O = 5.710870e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.754e-04 5.580e-04 -3.240 -3.253 -0.013 0.00 + H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 1.028e-27 - CH4 1.028e-27 1.028e-27 -26.988 -26.988 0.000 40.93 +C(-4) 5.827e-27 + CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 C(4) 8.512e-01 CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 - HCO3- 5.754e-04 5.575e-04 -3.240 -3.254 -0.014 24.43 - CO3-2 8.877e-11 7.826e-11 -10.052 -10.106 -0.055 -6.59 -H(0) 1.862e-14 - H2 9.308e-15 9.309e-15 -14.031 -14.031 0.000 28.52 + HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 + CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 +H(0) 2.872e-14 + H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.075 -45.075 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -23.92 -26.99 -3.07 CH4 + CH4(g) -23.17 -26.23 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -10.89 -14.03 -3.15 H2 + H2(g) -10.70 -13.84 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -41.91 -45.07 -3.17 O2 + O2(g) -42.28 -45.45 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8941,21 +8937,21 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 2.091 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 424 + pe = 1.889 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 400 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 - Viscosity (mPa s) = 0.28535 + Viscosity (mPa s) = 0.28519 Activity of water = 0.985 - Ionic strength (mol/kgw) = 5.996e-04 + Ionic strength (mol/kgw) = 5.997e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 9.180e-01 Temperature (°C) = 100.00 Pressure (atm) = 127.46 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.107856e+02 Total O = 5.722497e+01 @@ -8964,30 +8960,30 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.996e-04 5.812e-04 -3.222 -3.236 -0.014 0.00 - OH- 1.123e-09 1.087e-09 -8.950 -8.964 -0.014 -6.46 + H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 + OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 5.296e-28 - CH4 5.296e-28 5.297e-28 -27.276 -27.276 0.000 40.91 +C(-4) 2.189e-26 + CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 - HCO3- 5.996e-04 5.807e-04 -3.222 -3.236 -0.014 24.48 - CO3-2 9.025e-11 7.938e-11 -10.045 -10.100 -0.056 -6.38 -H(0) 1.536e-14 - H2 7.682e-15 7.683e-15 -14.115 -14.114 0.000 28.51 + HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 + CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 +H(0) 3.896e-14 + H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.920 -44.920 0.000 33.49 + O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -24.20 -27.28 -3.08 CH4 + CH4(g) -22.58 -25.66 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -10.96 -14.11 -3.15 H2 + H2(g) -10.56 -13.71 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -41.75 -44.92 -3.17 O2 + O2(g) -42.55 -45.73 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9036,21 +9032,21 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Description of solution---------------------------- pH = 3.221 Charge balance - pe = 2.134 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 438 + pe = 1.824 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 413 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 - Viscosity (mPa s) = 0.28575 + Viscosity (mPa s) = 0.28558 Activity of water = 0.985 - Ionic strength (mol/kgw) = 6.204e-04 + Ionic strength (mol/kgw) = 6.205e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 9.752e-01 Temperature (°C) = 100.00 Pressure (atm) = 141.77 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 24 Total H = 1.107494e+02 Total O = 5.732053e+01 @@ -9059,30 +9055,30 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.204e-04 6.011e-04 -3.207 -3.221 -0.014 0.00 + H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 3.275e-28 - CH4 3.275e-28 3.275e-28 -27.485 -27.485 0.000 40.89 +C(-4) 9.904e-26 + CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 C(4) 9.752e-01 CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 - HCO3- 6.204e-04 6.006e-04 -3.207 -3.221 -0.014 24.53 - CO3-2 9.168e-11 8.048e-11 -10.038 -10.094 -0.057 -6.19 -H(0) 1.332e-14 - H2 6.661e-15 6.662e-15 -14.176 -14.176 0.000 28.50 + HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 + CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 +H(0) 5.556e-14 + H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.807 -44.807 0.000 33.45 + O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -24.40 -27.48 -3.09 CH4 + CH4(g) -21.92 -25.00 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -11.02 -14.18 -3.16 H2 + H2(g) -10.40 -13.56 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -41.63 -44.81 -3.18 O2 + O2(g) -42.87 -46.05 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9131,19 +9127,19 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Description of solution---------------------------- pH = 3.208 Charge balance - pe = 1.940 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 451 + pe = 1.845 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 423 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 - Viscosity (mPa s) = 0.28615 + Viscosity (mPa s) = 0.28597 Activity of water = 0.984 - Ionic strength (mol/kgw) = 6.391e-04 + Ionic strength (mol/kgw) = 6.392e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.026e+00 Temperature (°C) = 100.00 Pressure (atm) = 156.12 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.107098e+02 @@ -9154,30 +9150,30 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.391e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 + H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 1.514e-26 - CH4 1.514e-26 1.514e-26 -25.820 -25.820 0.000 40.88 +C(-4) 8.725e-26 + CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 C(4) 1.026e+00 CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 - HCO3- 6.391e-04 6.184e-04 -3.194 -3.209 -0.014 24.58 - CO3-2 9.310e-11 8.159e-11 -10.031 -10.088 -0.057 -5.99 -H(0) 3.404e-14 - H2 1.702e-14 1.702e-14 -13.769 -13.769 0.000 28.50 + HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 + CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 +H(0) 5.275e-14 + H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.634 -45.634 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -22.73 -25.82 -3.09 CH4 + CH4(g) -21.96 -25.06 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -10.61 -13.77 -3.16 H2 + H2(g) -10.42 -13.58 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -42.45 -45.63 -3.19 O2 + O2(g) -42.83 -46.01 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9226,15 +9222,15 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance - pe = 1.967 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 462 + pe = 1.796 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 434 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 - Viscosity (mPa s) = 0.28656 + Viscosity (mPa s) = 0.28637 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.072e+00 Temperature (°C) = 100.00 Pressure (atm) = 170.91 @@ -9252,27 +9248,27 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 1.176e-26 - CH4 1.176e-26 1.176e-26 -25.930 -25.930 0.000 40.86 +C(-4) 2.742e-25 + CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 C(4) 1.072e+00 CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 - HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.63 - CO3-2 9.456e-11 8.273e-11 -10.024 -10.082 -0.058 -5.79 -H(0) 3.136e-14 - H2 1.568e-14 1.568e-14 -13.805 -13.805 0.000 28.49 + HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 + CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 +H(0) 6.891e-14 + H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.574 -45.574 0.000 33.36 + O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -22.83 -25.93 -3.10 CH4 + CH4(g) -21.46 -24.56 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -10.64 -13.80 -3.17 H2 + H2(g) -10.29 -13.46 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -42.38 -45.57 -3.20 O2 + O2(g) -43.06 -46.26 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9321,21 +9317,21 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance - pe = 1.927 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 474 + pe = 1.849 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 443 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 - Viscosity (mPa s) = 0.28699 + Viscosity (mPa s) = 0.28679 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.735e-04 + Ionic strength (mol/kgw) = 6.734e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.116e+00 Temperature (°C) = 100.00 Pressure (atm) = 186.59 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 28 Total H = 1.106214e+02 Total O = 5.753479e+01 @@ -9344,30 +9340,30 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.735e-04 6.518e-04 -3.172 -3.186 -0.014 0.00 + H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 3.048e-26 - CH4 3.048e-26 3.049e-26 -25.516 -25.516 0.000 40.84 +C(-4) 1.283e-25 + CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 C(4) 1.116e+00 CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 - HCO3- 6.735e-04 6.511e-04 -3.172 -3.186 -0.015 24.69 - CO3-2 9.609e-11 8.395e-11 -10.017 -10.076 -0.059 -5.58 -H(0) 3.906e-14 - H2 1.953e-14 1.953e-14 -13.709 -13.709 0.000 28.48 + HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 + CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 +H(0) 5.594e-14 + H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.777 -45.777 0.000 33.31 + O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -22.40 -25.52 -3.11 CH4 + CH4(g) -21.78 -24.89 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -10.53 -13.71 -3.18 H2 + H2(g) -10.38 -13.55 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -42.57 -45.78 -3.20 O2 + O2(g) -42.89 -46.09 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9416,19 +9412,19 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance - pe = 2.045 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 485 + pe = 1.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 453 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 - Viscosity (mPa s) = 0.28746 + Viscosity (mPa s) = 0.28725 Activity of water = 0.982 - Ionic strength (mol/kgw) = 6.905e-04 + Ionic strength (mol/kgw) = 6.903e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (°C) = 100.00 Pressure (atm) = 203.65 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.105729e+02 @@ -9439,30 +9435,30 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.905e-04 6.680e-04 -3.161 -3.175 -0.014 0.00 - OH- 1.040e-09 1.004e-09 -8.983 -8.998 -0.015 -6.75 + H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 + OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 4.229e-27 - CH4 4.229e-27 4.230e-27 -26.374 -26.374 0.000 40.82 +C(-4) 2.155e-25 + CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 C(4) 1.158e+00 CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 - HCO3- 6.905e-04 6.673e-04 -3.161 -3.176 -0.015 24.74 - CO3-2 9.776e-11 8.528e-11 -10.010 -10.069 -0.059 -5.36 -H(0) 2.340e-14 - H2 1.170e-14 1.170e-14 -13.932 -13.932 0.000 28.48 + HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 + CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 +H(0) 6.252e-14 + H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.345 -45.345 0.000 33.26 + O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -23.25 -26.37 -3.12 CH4 + CH4(g) -21.54 -24.67 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -10.75 -13.93 -3.18 H2 + H2(g) -10.32 -13.50 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -42.13 -45.35 -3.21 O2 + O2(g) -42.99 -46.20 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9511,21 +9507,21 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance - pe = 9.644 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 496 + pe = 1.850 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 463 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 - Viscosity (mPa s) = 0.28797 + Viscosity (mPa s) = 0.28776 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.080e-04 + Ionic strength (mol/kgw) = 7.077e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.213e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 100.00 Pressure (atm) = 222.60 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 30 Total H = 1.105220e+02 Total O = 5.765197e+01 @@ -9534,30 +9530,30 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.080e-04 6.847e-04 -3.150 -3.165 -0.015 0.00 - OH- 1.031e-09 9.951e-10 -8.987 -9.002 -0.015 -6.83 + H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 + OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.076 -87.076 0.000 40.80 +C(-4) 1.890e-25 + CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 C(4) 1.201e+00 CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 - HCO3- 7.080e-04 6.840e-04 -3.150 -3.165 -0.015 24.81 - CO3-2 9.961e-11 8.677e-11 -10.002 -10.062 -0.060 -5.12 -H(0) 1.532e-29 - H2 7.659e-30 7.661e-30 -29.116 -29.116 0.000 28.47 -O(0) 2.037e-15 - O2 1.019e-15 1.019e-15 -14.992 -14.992 0.000 33.21 + HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 + CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 +H(0) 5.932e-14 + H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -83.94 -87.08 -3.13 CH4 + CH4(g) -21.59 -24.72 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -25.93 -29.12 -3.19 H2 + H2(g) -10.34 -13.53 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -11.77 -14.99 -3.22 O2 + O2(g) -42.95 -46.17 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9605,22 +9601,22 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Description of solution---------------------------- - pH = 3.153 Charge balance - pe = 2.372 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 508 + pH = 3.154 Charge balance + pe = 1.840 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 474 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 - Viscosity (mPa s) = 0.28856 + Viscosity (mPa s) = 0.28833 Activity of water = 0.981 - Ionic strength (mol/kgw) = 7.266e-04 + Ionic strength (mol/kgw) = 7.261e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.244e+00 Temperature (°C) = 100.00 Pressure (atm) = 244.02 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 37 Total H = 1.104690e+02 Total O = 5.770992e+01 @@ -9629,30 +9625,30 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.266e-04 7.024e-04 -3.139 -3.153 -0.015 0.00 - OH- 1.023e-09 9.872e-10 -8.990 -9.006 -0.015 -6.91 + H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 + OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 1.564e-29 - CH4 1.564e-29 1.564e-29 -28.806 -28.806 0.000 40.78 +C(-4) 2.769e-25 + CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 C(4) 1.244e+00 CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 - HCO3- 7.266e-04 7.016e-04 -3.139 -3.154 -0.015 24.88 - CO3-2 1.017e-10 8.846e-11 -9.993 -10.053 -0.061 -4.84 -H(0) 5.542e-15 - H2 2.771e-15 2.771e-15 -14.557 -14.557 0.000 28.46 + HCO3- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 + CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 +H(0) 6.392e-14 + H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.125 -44.125 0.000 33.15 + O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -25.66 -28.81 -3.14 CH4 + CH4(g) -21.41 -24.56 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -11.36 -14.56 -3.20 H2 + H2(g) -10.30 -13.50 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -40.90 -44.13 -3.23 O2 + O2(g) -43.02 -46.25 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9701,21 +9697,21 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 10.120 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 521 - Density (g/cm³) = 0.97903 + pe = 1.755 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 485 + Density (g/cm³) = 0.97902 Volume (L) = 1.07352 - Viscosity (mPa s) = 0.28922 + Viscosity (mPa s) = 0.28899 Activity of water = 0.980 - Ionic strength (mol/kgw) = 7.466e-04 + Ionic strength (mol/kgw) = 7.459e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 100.00 Pressure (atm) = 268.56 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 43 Total H = 1.104146e+02 Total O = 5.776968e+01 @@ -9724,30 +9720,30 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.466e-04 7.215e-04 -3.127 -3.142 -0.015 0.00 - OH- 1.017e-09 9.809e-10 -8.993 -9.008 -0.016 -7.00 + H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 + OH- 1.018e-09 9.817e-10 -8.992 -9.008 -0.016 -7.00 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.702 -90.702 0.000 40.75 +C(-4) 1.641e-24 + CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 C(4) 1.288e+00 CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 - HCO3- 7.466e-04 7.207e-04 -3.127 -3.142 -0.015 24.95 - CO3-2 1.041e-10 9.041e-11 -9.983 -10.044 -0.061 -4.53 -H(0) 1.819e-30 - H2 9.095e-31 9.097e-31 -30.041 -30.041 0.000 28.45 -O(0) 1.332e-13 - O2 6.659e-14 6.660e-14 -13.177 -13.177 0.000 33.08 + HCO3- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 + CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 +H(0) 9.751e-14 + H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -87.54 -90.70 -3.16 CH4 + CH4(g) -20.63 -23.78 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -26.83 -30.04 -3.21 H2 + H2(g) -10.10 -13.31 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -9.94 -13.18 -3.24 O2 + O2(g) -43.39 -46.63 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9795,20 +9791,20 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 ----------------------------Description of solution---------------------------- - pH = 3.129 Charge balance - pe = 10.141 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 535 + pH = 3.130 Charge balance + pe = 1.795 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 497 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 - Viscosity (mPa s) = 0.28999 + Viscosity (mPa s) = 0.28974 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.685e-04 + Ionic strength (mol/kgw) = 7.676e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.334e+00 Temperature (°C) = 100.00 Pressure (atm) = 296.94 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.103592e+02 @@ -9819,30 +9815,30 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.685e-04 7.424e-04 -3.114 -3.129 -0.015 0.00 - OH- 1.012e-09 9.761e-10 -8.995 -9.010 -0.016 -7.10 + H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 + OH- 1.013e-09 9.773e-10 -8.994 -9.010 -0.016 -7.10 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.769 -90.769 0.000 40.72 +C(-4) 9.754e-25 + CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 C(4) 1.334e+00 CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 - HCO3- 7.685e-04 7.416e-04 -3.114 -3.130 -0.016 25.04 - CO3-2 1.069e-10 9.267e-11 -9.971 -10.033 -0.062 -4.18 -H(0) 1.707e-30 - H2 8.536e-31 8.537e-31 -30.069 -30.069 0.000 28.44 -O(0) 1.439e-13 - O2 7.193e-14 7.194e-14 -13.143 -13.143 0.000 33.00 + HCO3- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 + CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 +H(0) 8.350e-14 + H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -87.59 -90.77 -3.18 CH4 + CH4(g) -20.84 -24.01 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -26.85 -30.07 -3.22 H2 + H2(g) -10.16 -13.38 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -9.89 -13.14 -3.25 O2 + O2(g) -43.27 -46.52 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9890,22 +9886,22 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 ----------------------------Description of solution---------------------------- - pH = 3.116 Charge balance - pe = 10.147 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 550 + pH = 3.117 Charge balance + pe = 1.787 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 511 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 - Viscosity (mPa s) = 0.29088 + Viscosity (mPa s) = 0.29062 Activity of water = 0.979 - Ionic strength (mol/kgw) = 7.929e-04 + Ionic strength (mol/kgw) = 7.916e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 100.00 Pressure (atm) = 329.97 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 69 + Iterations = 70 Total H = 1.103035e+02 Total O = 5.790005e+01 @@ -9914,30 +9910,30 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.929e-04 7.657e-04 -3.101 -3.116 -0.015 0.00 - OH- 1.010e-09 9.733e-10 -8.996 -9.012 -0.016 -7.21 + H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 + OH- 1.011e-09 9.749e-10 -8.995 -9.011 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.720 -90.720 0.000 40.69 +C(-4) 1.444e-24 + CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 C(4) 1.383e+00 CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 - HCO3- 7.929e-04 7.648e-04 -3.101 -3.116 -0.016 25.15 - CO3-2 1.102e-10 9.534e-11 -9.958 -10.021 -0.063 -3.79 -H(0) 1.708e-30 - H2 8.538e-31 8.540e-31 -30.069 -30.069 0.000 28.43 -O(0) 1.357e-13 - O2 6.785e-14 6.786e-14 -13.168 -13.168 0.000 32.91 + HCO3- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 + CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 +H(0) 8.958e-14 + H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -87.53 -90.72 -3.19 CH4 + CH4(g) -20.65 -23.84 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -26.84 -30.07 -3.23 H2 + H2(g) -10.12 -13.35 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -9.90 -13.17 -3.27 O2 + O2(g) -43.34 -46.61 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9985,22 +9981,22 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 ----------------------------Description of solution---------------------------- - pH = 3.101 Charge balance - pe = 10.166 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 567 + pH = 3.102 Charge balance + pe = 1.799 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 526 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 - Viscosity (mPa s) = 0.29192 + Viscosity (mPa s) = 0.29164 Activity of water = 0.978 - Ionic strength (mol/kgw) = 8.203e-04 + Ionic strength (mol/kgw) = 8.184e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.434e+00 Temperature (°C) = 100.00 Pressure (atm) = 368.63 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 76 + Iterations = 77 Total H = 1.102484e+02 Total O = 5.797304e+01 @@ -10009,30 +10005,30 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.203e-04 7.917e-04 -3.086 -3.101 -0.015 0.00 - OH- 1.010e-09 9.727e-10 -8.996 -9.012 -0.016 -7.34 + H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 + OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.756 -90.756 0.000 40.65 +C(-4) 1.481e-24 + CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 C(4) 1.434e+00 CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 - HCO3- 8.203e-04 7.908e-04 -3.086 -3.102 -0.016 25.26 - CO3-2 1.140e-10 9.848e-11 -9.943 -10.007 -0.064 -3.33 -H(0) 1.620e-30 - H2 8.102e-31 8.104e-31 -30.091 -30.091 0.000 28.41 -O(0) 1.409e-13 - O2 7.044e-14 7.045e-14 -13.152 -13.152 0.000 32.81 + HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 + CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 +H(0) 8.736e-14 + H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -87.54 -90.76 -3.22 CH4 + CH4(g) -20.61 -23.83 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -26.84 -30.09 -3.25 H2 + H2(g) -10.11 -13.36 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -9.87 -13.15 -3.29 O2 + O2(g) -43.33 -46.62 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10080,22 +10076,22 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Description of solution---------------------------- - pH = 3.086 Charge balance - pe = 10.175 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 586 + pH = 3.087 Charge balance + pe = 1.822 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 544 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 - Viscosity (mPa s) = 0.29313 + Viscosity (mPa s) = 0.29284 Activity of water = 0.977 - Ionic strength (mol/kgw) = 8.513e-04 + Ionic strength (mol/kgw) = 8.487e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.489e+00 Temperature (°C) = 100.00 Pressure (atm) = 414.00 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 84 + Iterations = 85 Total H = 1.101946e+02 Total O = 5.805267e+01 @@ -10104,30 +10100,30 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.513e-04 8.212e-04 -3.070 -3.086 -0.016 0.00 - OH- 1.013e-09 9.751e-10 -8.994 -9.011 -0.016 -7.50 + H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 + OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.714 -90.714 0.000 40.60 +C(-4) 1.248e-24 + CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 C(4) 1.489e+00 CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 - HCO3- 8.513e-04 8.202e-04 -3.070 -3.086 -0.016 25.40 - CO3-2 1.186e-10 1.022e-10 -9.926 -9.991 -0.065 -2.81 -H(0) 1.603e-30 - H2 8.014e-31 8.015e-31 -30.096 -30.096 0.000 28.40 -O(0) 1.331e-13 - O2 6.656e-14 6.658e-14 -13.177 -13.177 0.000 32.69 + HCO3- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 + CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 +H(0) 8.078e-14 + H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -87.47 -90.71 -3.24 CH4 + CH4(g) -20.66 -23.90 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -26.83 -30.10 -3.27 H2 + H2(g) -10.13 -13.39 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -9.87 -13.18 -3.31 O2 + O2(g) -43.28 -46.58 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10175,22 +10171,22 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Description of solution---------------------------- - pH = 3.068 Charge balance - pe = 10.188 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 607 - Density (g/cm³) = 0.98943 + pH = 3.070 Charge balance + pe = 1.820 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 563 + Density (g/cm³) = 0.98942 Volume (L) = 1.07102 - Viscosity (mPa s) = 0.29456 + Viscosity (mPa s) = 0.29424 Activity of water = 0.976 - Ionic strength (mol/kgw) = 8.866e-04 + Ionic strength (mol/kgw) = 8.829e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.546e+00 Temperature (°C) = 100.00 Pressure (atm) = 467.40 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 93 + Iterations = 95 Total H = 1.101431e+02 Total O = 5.813993e+01 @@ -10199,30 +10195,30 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 8.866e-04 8.548e-04 -3.052 -3.068 -0.016 0.00 - OH- 1.020e-09 9.812e-10 -8.992 -9.008 -0.017 -7.67 + H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 + OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -90.699 -90.699 0.000 40.55 +C(-4) 1.728e-24 + CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 C(4) 1.546e+00 CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 - HCO3- 8.866e-04 8.537e-04 -3.052 -3.069 -0.016 25.55 - CO3-2 1.240e-10 1.066e-10 -9.906 -9.972 -0.066 -2.21 -H(0) 1.552e-30 - H2 7.762e-31 7.763e-31 -30.110 -30.110 0.000 28.38 -O(0) 1.294e-13 - O2 6.471e-14 6.472e-14 -13.189 -13.189 0.000 32.56 + HCO3- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 + CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 +H(0) 8.416e-14 + H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -87.43 -90.70 -3.27 CH4 + CH4(g) -20.49 -23.76 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 - H2(g) -26.82 -30.11 -3.29 H2 + H2(g) -10.09 -13.38 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -9.86 -13.19 -3.33 O2 + O2(g) -43.33 -46.66 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10277,54 +10273,54 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 ----------------------------Description of solution---------------------------- - pH = 3.049 Charge balance - pe = 11.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 631 - Density (g/cm³) = 0.99251 + pH = 3.051 Charge balance + pe = 1.790 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 586 + Density (g/cm³) = 0.99250 Volume (L) = 1.06991 - Viscosity (mPa s) = 0.29623 + Viscosity (mPa s) = 0.29588 Activity of water = 0.975 - Ionic strength (mol/kgw) = 9.272e-04 + Ionic strength (mol/kgw) = 9.220e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 100.00 Pressure (atm) = 530.35 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 41 (142 overall) + Iterations = 38 (139 overall) Total H = 1.100951e+02 - Total O = 5.823577e+01 + Total O = 5.823576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.272e-04 8.934e-04 -3.033 -3.049 -0.016 0.00 - OH- 1.032e-09 9.921e-10 -8.986 -9.003 -0.017 -7.86 + H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 + OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.276 -100.276 0.000 40.49 +C(-4) 4.003e-24 + CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 C(4) 1.607e+00 CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 - HCO3- 9.272e-04 8.922e-04 -3.033 -3.050 -0.017 25.73 - CO3-2 1.305e-10 1.119e-10 -9.884 -9.951 -0.067 -1.54 -H(0) 5.978e-33 - H2 2.989e-33 2.990e-33 -32.524 -32.524 0.000 28.35 -O(0) 7.833e-09 - O2 3.916e-09 3.917e-09 -8.407 -8.407 0.000 32.41 + HCO3- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 + CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 +H(0) 9.914e-14 + H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -96.97 -100.28 -3.31 CH4 + CH4(g) -20.09 -23.40 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -29.21 -32.52 -3.31 H2 + H2(g) -9.99 -13.30 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -5.05 -8.41 -3.36 O2 + O2(g) -43.49 -46.85 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10379,54 +10375,54 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 ----------------------------Description of solution---------------------------- - pH = 3.028 Charge balance - pe = 11.422 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 659 + pH = 3.031 Charge balance + pe = 1.764 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 611 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 - Viscosity (mPa s) = 0.29820 + Viscosity (mPa s) = 0.29782 Activity of water = 0.974 - Ionic strength (mol/kgw) = 9.741e-04 + Ionic strength (mol/kgw) = 9.668e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.672e+00 Temperature (°C) = 100.00 Pressure (atm) = 604.71 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 139 (240 overall) Total H = 1.100517e+02 - Total O = 5.834106e+01 + Total O = 5.834105e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.741e-04 9.379e-04 -3.011 -3.028 -0.016 0.00 - OH- 1.050e-09 1.009e-09 -8.979 -8.996 -0.017 -8.07 + H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 + OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.295 -100.295 0.000 40.42 +C(-4) 8.886e-24 + CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 C(4) 1.672e+00 CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 - HCO3- 9.741e-04 9.366e-04 -3.011 -3.028 -0.017 25.93 - CO3-2 1.383e-10 1.182e-10 -9.859 -9.927 -0.068 -0.77 -H(0) 5.609e-33 - H2 2.804e-33 2.805e-33 -32.552 -32.552 0.000 28.33 -O(0) 7.836e-09 - O2 3.918e-09 3.919e-09 -8.407 -8.407 0.000 32.23 + HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 + CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 +H(0) 1.147e-13 + H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -96.94 -100.29 -3.35 CH4 + CH4(g) -19.70 -23.05 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -29.21 -32.55 -3.34 H2 + H2(g) -9.90 -13.24 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -5.02 -8.41 -3.39 O2 + O2(g) -43.64 -47.03 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10481,54 +10477,54 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 ----------------------------Description of solution---------------------------- - pH = 3.005 Charge balance - pe = 11.444 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 690 + pH = 3.009 Charge balance + pe = 11.341 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 640 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 - Viscosity (mPa s) = 0.30053 + Viscosity (mPa s) = 0.30011 Activity of water = 0.973 - Ionic strength (mol/kgw) = 1.029e-03 + Ionic strength (mol/kgw) = 1.018e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.740e+00 Temperature (°C) = 100.00 Pressure (atm) = 692.70 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 65 (166 overall) Total H = 1.100142e+02 - Total O = 5.845662e+01 + Total O = 5.845661e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.029e-03 9.897e-04 -2.988 -3.005 -0.017 0.00 - OH- 1.078e-09 1.035e-09 -8.967 -8.985 -0.018 -8.32 + H+ 1.018e-03 9.800e-04 -2.992 -3.009 -0.017 0.00 + OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.318 -100.318 0.000 40.34 + CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 C(4) 1.740e+00 CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 - HCO3- 1.029e-03 9.883e-04 -2.988 -3.005 -0.017 26.15 - CO3-2 1.477e-10 1.258e-10 -9.831 -9.900 -0.069 0.10 -H(0) 5.203e-33 - H2 2.602e-33 2.602e-33 -32.585 -32.585 0.000 28.30 -O(0) 7.839e-09 - O2 3.919e-09 3.920e-09 -8.407 -8.407 0.000 32.04 + HCO3- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 + CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 +H(0) 8.197e-33 + H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 +O(0) 3.158e-09 + O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -96.92 -100.32 -3.40 CH4 + CH4(g) -96.13 -99.53 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -29.21 -32.58 -3.38 H2 + H2(g) -29.01 -32.39 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -4.98 -8.41 -3.43 O2 + O2(g) -5.37 -8.80 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10583,54 +10579,54 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 ----------------------------Description of solution---------------------------- - pH = 2.979 Charge balance - pe = 11.469 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 727 + pH = 2.984 Charge balance + pe = 11.364 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 674 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 - Viscosity (mPa s) = 0.30328 + Viscosity (mPa s) = 0.30281 Activity of water = 0.972 - Ionic strength (mol/kgw) = 1.092e-03 + Ionic strength (mol/kgw) = 1.078e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.812e+00 Temperature (°C) = 100.00 Pressure (atm) = 797.06 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 (134 overall) + Iterations = 36 (137 overall) Total H = 1.099840e+02 - Total O = 5.858320e+01 + Total O = 5.858319e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.092e-03 1.050e-03 -2.962 -2.979 -0.017 0.00 - OH- 1.118e-09 1.072e-09 -8.952 -8.970 -0.018 -8.59 + H+ 1.078e-03 1.036e-03 -2.967 -2.984 -0.017 0.00 + OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.349 -100.348 0.000 40.25 + CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 C(4) 1.812e+00 CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 - HCO3- 1.092e-03 1.049e-03 -2.962 -2.979 -0.018 26.40 - CO3-2 1.589e-10 1.350e-10 -9.799 -9.870 -0.071 1.07 -H(0) 4.763e-33 - H2 2.381e-33 2.382e-33 -32.623 -32.623 0.000 28.27 -O(0) 7.841e-09 - O2 3.920e-09 3.921e-09 -8.407 -8.407 0.000 31.83 + HCO3- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 + CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 +H(0) 7.503e-33 + H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 +O(0) 3.159e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -96.89 -100.35 -3.46 CH4 + CH4(g) -96.10 -99.56 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -29.20 -32.62 -3.42 H2 + H2(g) -29.01 -32.43 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -4.93 -8.41 -3.47 O2 + O2(g) -5.33 -8.80 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10685,54 +10681,54 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 ----------------------------Description of solution---------------------------- - pH = 2.950 Charge balance - pe = 11.495 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 768 + pH = 2.958 Charge balance + pe = 11.389 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 713 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 - Viscosity (mPa s) = 0.30654 + Viscosity (mPa s) = 0.30601 Activity of water = 0.971 - Ionic strength (mol/kgw) = 1.168e-03 + Ionic strength (mol/kgw) = 1.147e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.888e+00 Temperature (°C) = 100.00 Pressure (atm) = 921.15 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 44 (145 overall) Total H = 1.099625e+02 - Total O = 5.872143e+01 + Total O = 5.872141e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.168e-03 1.122e-03 -2.933 -2.950 -0.018 0.00 - OH- 1.174e-09 1.124e-09 -8.930 -8.949 -0.019 -8.89 + H+ 1.147e-03 1.102e-03 -2.940 -2.958 -0.017 0.00 + OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.386 -100.386 0.000 40.15 + CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 C(4) 1.888e+00 CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 - HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.69 - CO3-2 1.726e-10 1.460e-10 -9.763 -9.836 -0.073 2.15 -H(0) 4.289e-33 - H2 2.145e-33 2.145e-33 -32.669 -32.669 0.000 28.24 -O(0) 7.842e-09 - O2 3.921e-09 3.922e-09 -8.407 -8.406 0.000 31.59 + HCO3- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 + CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 +H(0) 6.757e-33 + H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 +O(0) 3.160e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -96.86 -100.39 -3.53 CH4 + CH4(g) -96.07 -99.60 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -29.20 -32.67 -3.47 H2 + H2(g) -29.00 -32.47 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -4.88 -8.41 -3.53 O2 + O2(g) -5.27 -8.80 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10787,54 +10783,54 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 ----------------------------Description of solution---------------------------- - pH = 2.918 Charge balance - pe = 11.525 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 817 + pH = 2.929 Charge balance + pe = 11.416 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 758 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 - Viscosity (mPa s) = 0.31039 + Viscosity (mPa s) = 0.30979 Activity of water = 0.970 - Ionic strength (mol/kgw) = 1.258e-03 + Ionic strength (mol/kgw) = 1.228e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.967e+00 Temperature (°C) = 100.00 Pressure (atm) = 1069.23 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 (138 overall) Total H = 1.099512e+02 - Total O = 5.887177e+01 + Total O = 5.887174e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.257e-03 1.207e-03 -2.900 -2.918 -0.018 0.00 - OH- 1.253e-09 1.199e-09 -8.902 -8.921 -0.019 -9.21 + H+ 1.228e-03 1.179e-03 -2.911 -2.929 -0.018 0.00 + OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.434 -100.434 0.000 40.04 + CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 C(4) 1.967e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 - HCO3- 1.257e-03 1.205e-03 -2.900 -2.919 -0.019 27.00 - CO3-2 1.893e-10 1.594e-10 -9.723 -9.798 -0.075 3.35 -H(0) 3.788e-33 - H2 1.894e-33 1.894e-33 -32.723 -32.723 0.000 28.20 -O(0) 7.843e-09 - O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.32 + HCO3- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 + CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 +H(0) 5.967e-33 + H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -96.82 -100.43 -3.61 CH4 + CH4(g) -96.03 -99.64 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -29.19 -32.72 -3.53 H2 + H2(g) -29.00 -32.53 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -4.82 -8.41 -3.59 O2 + O2(g) -5.21 -8.80 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10872,14 +10868,14 @@ Reaction 1. Total pressure: 1246.74 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.92e-02 liters/mole - P * Vm / RT: 1.59662 (Compressibility Factor Z) + P * Vm / RT: 1.59663 (Compressibility Factor Z) Moles in gas ---------------------------------- Component log P P phi Initial Final Delta CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 -H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 +H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 -----------------------------Solution composition------------------------------ @@ -10889,54 +10885,54 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.392e-04 ----------------------------Description of solution---------------------------- - pH = 2.883 Charge balance - pe = 11.557 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 874 + pH = 2.897 Charge balance + pe = 11.445 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 810 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 - Viscosity (mPa s) = 0.31493 + Viscosity (mPa s) = 0.31423 Activity of water = 0.969 - Ionic strength (mol/kgw) = 1.365e-03 + Ionic strength (mol/kgw) = 1.323e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.049e+00 Temperature (°C) = 100.00 Pressure (atm) = 1246.74 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 (150 overall) + Iterations = 42 (143 overall) Total H = 1.099517e+02 - Total O = 5.903441e+01 + Total O = 5.903436e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.365e-03 1.308e-03 -2.865 -2.883 -0.018 0.00 - OH- 1.366e-09 1.306e-09 -8.864 -8.884 -0.020 -9.57 + H+ 1.323e-03 1.268e-03 -2.879 -2.897 -0.018 0.00 + OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -100.492 -100.492 0.000 39.91 + CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 C(4) 2.049e+00 CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 - HCO3- 1.365e-03 1.306e-03 -2.865 -2.884 -0.019 27.35 - CO3-2 2.098e-10 1.757e-10 -9.678 -9.755 -0.077 4.67 -H(0) 3.266e-33 - H2 1.633e-33 1.634e-33 -32.787 -32.787 0.000 28.16 -O(0) 7.843e-09 - O2 3.922e-09 3.923e-09 -8.407 -8.406 0.000 31.03 + HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 + CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 +H(0) 5.145e-33 + H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 +O(0) 3.160e-09 + O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -96.78 -100.49 -3.71 CH4 + CH4(g) -95.99 -99.70 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -29.19 -32.79 -3.60 H2 + H2(g) -28.99 -32.59 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -4.74 -8.41 -3.66 O2 + O2(g) -5.14 -8.80 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex2b.out b/ex2b.out index 404c0e87..9d725358 100644 --- a/ex2b.out +++ b/ex2b.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ diff --git a/ex3.out b/ex3.out index 2f170f84..6f94d1e2 100644 --- a/ex3.out +++ b/ex3.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -117,10 +118,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03 pH = 7.297 Charge balance pe = -1.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 304 + Specific Conductance (µS/cm, 25°C) = 308 Density (g/cm³) = 0.99726 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89187 + Viscosity (mPa s) = 0.89219 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.826e-03 Mass of water (kg) = 1.000e+00 @@ -141,24 +142,24 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03 OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.404e-25 - CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46 +C(-4) 1.399e-25 + CH4 1.399e-25 1.401e-25 -24.854 -24.854 0.000 35.46 C(4) 3.622e-03 - HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60 + HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.62 CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43 CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91 + CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.79 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 Ca 1.645e-03 Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0) -H(0) 5.093e-15 - H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61 +H(0) 5.089e-15 + H2 2.544e-15 2.547e-15 -14.594 -14.594 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.193 -63.192 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -228,12 +229,12 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52731 - Density (g/cm³) = 1.02327 - Volume (L) = 1.01279 - Viscosity (mPa s) = 0.95702 + Specific Conductance (µS/cm, 25°C) = 52855 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96027 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.741e-01 + Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.240e-03 Total CO2 (mol/kg) = 2.240e-03 @@ -242,97 +243,99 @@ Initial solution 2. Seawater Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 8 Total H = 1.110148e+02 - Total O = 5.563026e+01 + Total O = 5.563027e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 C(4) 2.240e-03 - HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 - CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40 - CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 - CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 - (CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87 + HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CO3-2 3.835e-05 7.993e-06 -4.416 -5.097 -0.681 -0.52 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 + (CO2)2 3.166e-12 3.695e-12 -11.499 -11.432 0.067 68.87 Ca 1.066e-02 - Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 - CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 - CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 - HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) -H(0) 5.516e-37 - H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) +H(0) 5.521e-37 + H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 - K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 Mg 5.507e-02 - Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 - MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) + Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) Na 4.854e-01 - Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 - NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) -O(0) 6.616e-20 - O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) +O(0) 6.622e-20 + O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 - NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 - MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 - CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 - Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 - KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 - HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 - CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0) Si 7.382e-05 - H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.016e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.24 -4.28 CaSO4 - Aragonite 0.64 -7.70 -8.34 CaCO3 - Arcanite -5.12 -7.00 -1.88 K2SO4 + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.63 -7.70 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.37 -4.83 -1.47 CO2 - Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 - Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O - Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O + Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.38 -4.85 -1.47 CO2 + Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O + Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O H2(g) -33.39 -36.49 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O - Kieserite -3.33 -4.49 -1.16 MgSO4:H2O - Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O + Halite -2.49 -0.92 1.57 NaCl + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O O2(g) -16.52 -19.41 -2.89 O2 Quartz -0.09 -4.07 -3.98 SiO2 - Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.53 -2.63 0.90 KCl - Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 - Thenardite -3.25 -3.56 -0.30 Na2SO4 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -385,21 +388,21 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.332 Charge balance - pe = 10.251 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18410 - Density (g/cm³) = 1.00526 - Volume (L) = 1.00580 - Viscosity (mPa s) = 0.91134 + pH = 7.326 Charge balance + pe = 10.569 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18310 + Density (g/cm³) = 1.00527 + Volume (L) = 1.00578 + Viscosity (mPa s) = 0.91372 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.085e-01 + Ionic strength (mol/kgw) = 2.068e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.026e-03 Total CO2 (mol/kg) = 3.207e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 Total H = 1.110131e+02 Total O = 5.554965e+01 @@ -408,100 +411,102 @@ Mixture 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48 - H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00 + OH- 3.025e-07 2.130e-07 -6.519 -6.672 -0.152 -3.48 + H+ 5.933e-08 4.724e-08 -7.227 -7.326 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46 + CH4 0.000e+00 0.000e+00 -122.465 -122.445 0.021 35.46 C(4) 3.207e-03 - HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45 - CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43 - MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 - NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 - CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 - MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 - CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16 - CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 - (CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87 + HCO3- 2.617e-03 1.947e-03 -2.582 -2.711 -0.128 25.15 + CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43 + NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73 + MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72 + CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88 + MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09 + CO3-2 6.305e-06 1.933e-06 -5.200 -5.714 -0.514 -2.19 + CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60 + KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03 + (CO2)2 7.575e-10 7.944e-10 -9.121 -9.100 0.021 68.87 Ca 4.350e-03 - Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20 - CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 - CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 - CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 - CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0) - CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) + Ca+2 4.041e-03 1.287e-03 -2.394 -2.891 -0.497 -17.20 + CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50 + CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88 + CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60 + CaOH+ 6.031e-09 4.494e-09 -8.220 -8.347 -0.128 (0) + CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47 - HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0) -H(0) 9.199e-39 - H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 + HCl 1.608e-09 1.970e-09 -8.794 -8.706 0.088 (0) +H(0) 2.192e-39 + H2 1.096e-39 1.149e-39 -38.960 -38.940 0.021 28.61 K 3.173e-03 - K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 - KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03 + KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03 Mg 1.652e-02 - Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91 - MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 - MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 - Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 - MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 - MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0) + Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91 + MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 + MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72 + Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64 + MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09 + MgOH+ 5.074e-07 3.870e-07 -6.295 -6.412 -0.118 (0) Na 1.456e-01 - Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 - NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 - NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0) -O(0) 3.372e-16 - O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40 + Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73 + NaOH 2.162e-18 2.267e-18 -17.665 -17.645 0.021 (0) +O(0) 5.947e-15 + O2 2.973e-15 3.119e-15 -14.527 -14.506 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27 - S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0) - (H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.590 -119.742 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -120.147 -120.126 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.804 -125.335 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -241.552 -241.531 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39 - MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 - NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 - CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 - Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 - KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 - HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66 - CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) + SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42 + NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 + CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50 + KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03 + Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64 + HSO4- 7.433e-09 5.538e-09 -8.129 -8.257 -0.128 40.66 + CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0) Si 2.215e-05 - H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37 - H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0) + H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.008e-07 7.217e-08 -6.996 -7.142 -0.145 28.37 + H2SiO4-2 3.390e-13 1.039e-13 -12.470 -12.983 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.43 -5.71 -4.28 CaSO4 - Aragonite -0.26 -8.60 -8.34 CaCO3 - Arcanite -6.23 -8.11 -1.88 K2SO4 + Anhydrite -1.53 -5.81 -4.28 CaSO4 + Aragonite -0.27 -8.60 -8.34 CaCO3 + Arcanite -6.35 -8.23 -1.88 K2SO4 Calcite -0.12 -8.60 -8.48 CaCO3 - CH4(g) -117.15 -119.95 -2.80 CH4 + CH4(g) -119.64 -122.44 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 CO2(g) -2.21 -3.68 -1.47 CO2 Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 - Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O - Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.22 -38.32 -3.10 H2 + Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O + Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O + H2(g) -35.84 -38.94 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -116.54 -124.48 -7.94 H2S + H2S(g) -119.13 -127.07 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O - Kieserite -3.96 -5.12 -1.16 MgSO4:H2O - Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O - O2(g) -12.86 -15.75 -2.89 O2 + Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O + Kieserite -4.06 -5.22 -1.16 MgSO4:H2O + Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O + O2(g) -11.61 -14.51 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -87.25 -82.37 4.88 S + Sulfur -89.22 -84.34 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 - Thenardite -4.44 -4.74 -0.30 Na2SO4 + Talc -2.86 18.53 21.40 Mg3Si4O10(OH)2 + Thenardite -4.56 -4.86 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -540,39 +545,39 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02 -Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.546e-02 +Dolomite -0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.807e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.056e-03 3.056e-03 - Ca 1.196e-02 1.196e-02 + C 3.057e-03 3.057e-03 + Ca 1.201e-02 1.201e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 - Mg 8.756e-03 8.756e-03 + Mg 8.713e-03 8.713e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.057 Charge balance - pe = 10.649 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18495 - Density (g/cm³) = 1.00533 - Volume (L) = 1.00583 - Viscosity (mPa s) = 0.91039 + pH = 7.052 Charge balance + pe = -1.301 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18477 + Density (g/cm³) = 1.00534 + Volume (L) = 1.00582 + Viscosity (mPa s) = 0.91245 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.089e-01 + Ionic strength (mol/kgw) = 2.070e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.723e-03 - Total CO2 (mol/kg) = 3.056e-03 + Total alkalinity (eq/kg) = 2.725e-03 + Total CO2 (mol/kg) = 3.057e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 Total H = 1.110131e+02 Total O = 5.554920e+01 @@ -581,100 +586,102 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48 - H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00 + OH- 1.612e-07 1.135e-07 -6.793 -6.945 -0.152 -3.48 + H+ 1.113e-07 8.865e-08 -6.953 -7.052 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46 -C(4) 3.056e-03 - HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45 - CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43 - NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 - CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 - MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15 - MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - (CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87 -Ca 1.196e-02 - Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20 - CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 - CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0) - CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) +C(-4) 8.153e-26 + CH4 8.153e-26 8.551e-26 -25.089 -25.068 0.021 35.46 +C(4) 3.057e-03 + HCO3- 2.370e-03 1.764e-03 -2.625 -2.754 -0.128 25.15 + CO2 3.427e-04 3.536e-04 -3.465 -3.451 0.014 34.43 + NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73 + CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88 + MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CO3-2 3.045e-06 9.330e-07 -5.516 -6.030 -0.514 -2.19 + MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03 + (CO2)2 2.188e-09 2.295e-09 -8.660 -8.639 0.021 68.87 +Ca 1.201e-02 + Ca+2 1.115e-02 3.550e-03 -1.953 -2.450 -0.497 -17.20 + CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50 + CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 8.866e-09 6.606e-09 -8.052 -8.180 -0.128 (0) + CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 - HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0) -H(0) 5.232e-39 - H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 + HCl 3.017e-09 3.696e-09 -8.520 -8.432 0.088 (0) +H(0) 4.240e-15 + H2 2.120e-15 2.223e-15 -14.674 -14.653 0.021 28.61 K 3.173e-03 - K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35 - KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 -Mg 8.756e-03 - Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91 - MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 - MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 - Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 - MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0) + K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03 + KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03 +Mg 8.713e-03 + Mg+2 7.837e-03 2.667e-03 -2.106 -2.574 -0.468 -20.91 + MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92 + MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72 + Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65 + MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + MgOH+ 1.424e-07 1.086e-07 -6.846 -6.964 -0.118 (0) Na 1.456e-01 - Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 - NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 - NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0) -O(0) 1.042e-15 - O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27 - S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0) - (H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09 + Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72 + NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73 + NaOH 1.151e-18 1.208e-18 -17.939 -17.918 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.100 -63.079 0.021 30.40 +S(-2) 1.056e-22 + HS- 6.946e-23 4.891e-23 -22.158 -22.311 -0.152 21.00 + H2S 3.615e-23 3.791e-23 -22.442 -22.421 0.021 36.27 + S-2 2.264e-28 6.663e-29 -27.645 -28.176 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -46.141 -46.121 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39 - NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 - MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 - CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 - KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 - Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 - HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66 - CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) + SO4-2 4.294e-03 1.240e-03 -2.367 -2.907 -0.540 28.43 + NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72 + MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92 + CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50 + KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03 + Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65 + HSO4- 1.434e-08 1.069e-08 -7.843 -7.971 -0.128 40.66 + CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0) Si 2.215e-05 - H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38 - H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0) + H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08 + H3SiO4- 5.385e-08 3.854e-08 -7.269 -7.414 -0.145 28.37 + H2SiO4-2 9.651e-14 2.957e-14 -13.015 -13.529 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.97 -5.25 -4.28 CaSO4 + Anhydrite -1.08 -5.36 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.21 -8.09 -1.88 K2SO4 + Arcanite -6.34 -8.22 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -117.90 -120.70 -2.80 CH4 + CH4(g) -22.27 -25.07 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4 + Chrysotile -6.88 25.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.98 -3.45 -1.47 CO2 - Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O - Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O - H2(g) -35.46 -38.56 -3.10 H2 + Dolomite -0.00 -17.08 -17.08 CaMg(CO3)2 + Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O + Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O + H2(g) -11.55 -14.65 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -116.96 -124.89 -7.94 H2S + H2S(g) -21.43 -29.36 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O - Kieserite -4.22 -5.38 -1.16 MgSO4:H2O - Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O - O2(g) -12.37 -15.26 -2.89 O2 + Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O + Kieserite -4.32 -5.48 -1.16 MgSO4:H2O + Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O + O2(g) -60.19 -63.08 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -87.42 -82.54 4.88 S + Sulfur -15.80 -10.92 4.88 S Sylvite -4.47 -3.57 0.90 KCl Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2 - Thenardite -4.43 -4.73 -0.30 Na2SO4 + Thenardite -4.55 -4.85 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -712,14 +719,14 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.676e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.252e-03 3.252e-03 - Ca 4.396e-03 4.395e-03 + C 3.254e-03 3.254e-03 + Ca 4.397e-03 4.397e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -729,21 +736,21 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 ----------------------------Description of solution---------------------------- - pH = 7.437 Charge balance - pe = 10.272 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18414 - Density (g/cm³) = 1.00526 - Volume (L) = 1.00579 - Viscosity (mPa s) = 0.91136 + pH = 7.434 Charge balance + pe = -1.771 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18314 + Density (g/cm³) = 1.00527 + Volume (L) = 1.00578 + Viscosity (mPa s) = 0.91380 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.086e-01 + Ionic strength (mol/kgw) = 2.069e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.116e-03 - Total CO2 (mol/kg) = 3.252e-03 + Total alkalinity (eq/kg) = 3.119e-03 + Total CO2 (mol/kg) = 3.254e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 3 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 15 Total H = 1.110131e+02 Total O = 5.554979e+01 @@ -752,100 +759,102 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48 - H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00 + OH- 3.883e-07 2.734e-07 -6.411 -6.563 -0.152 -3.48 + H+ 4.622e-08 3.680e-08 -7.335 -7.434 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46 -C(4) 3.252e-03 - HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45 - MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 - CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43 - NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 - CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 - MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 - CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - (CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87 -Ca 4.396e-03 - Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20 - CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 - CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 - CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 - CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0) - CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) +C(-4) 1.937e-25 + CH4 1.937e-25 2.032e-25 -24.713 -24.692 0.021 35.46 +C(4) 3.254e-03 + HCO3- 2.687e-03 1.999e-03 -2.571 -2.699 -0.128 25.15 + NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73 + MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72 + CO2 1.613e-04 1.664e-04 -3.792 -3.779 0.014 34.43 + CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88 + MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09 + CO3-2 8.314e-06 2.548e-06 -5.080 -5.594 -0.514 -2.19 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03 + (CO2)2 4.848e-10 5.084e-10 -9.314 -9.294 0.021 68.87 +Ca 4.397e-03 + Ca+2 4.082e-03 1.300e-03 -2.389 -2.886 -0.497 -17.20 + CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50 + CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88 + CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 7.820e-09 5.826e-09 -8.107 -8.235 -0.128 (0) + CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 - HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0) -H(0) 5.161e-39 - H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 + HCl 1.253e-09 1.534e-09 -8.902 -8.814 0.088 (0) +H(0) 6.355e-15 + H2 3.178e-15 3.333e-15 -14.498 -14.477 0.021 28.61 K 3.173e-03 - K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 - KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 + K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 + KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03 + KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03 Mg 1.652e-02 - Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91 - MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 - MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 - Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 - MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 - MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0) + Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91 + MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 + MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72 + Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64 + MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09 + MgOH+ 6.511e-07 4.965e-07 -6.186 -6.304 -0.118 (0) Na 1.456e-01 - Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 - NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 - NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 - NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0) -O(0) 1.071e-15 - O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27 - S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0) - (H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09 + Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 + NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73 + NaOH 2.775e-18 2.910e-18 -17.557 -17.536 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.451 -63.431 0.021 30.40 +S(-2) 1.721e-22 + HS- 1.415e-22 9.965e-23 -21.849 -22.002 -0.152 21.00 + H2S 3.057e-23 3.207e-23 -22.515 -22.494 0.021 36.27 + S-2 1.111e-27 3.270e-28 -26.954 -27.485 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -46.287 -46.266 0.021 30.09 S(6) 8.777e-03 - SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39 - MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 - NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 - CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 - Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 - KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 - HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66 - CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) + SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43 + NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 + MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 + CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50 + KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03 + Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64 + HSO4- 5.788e-09 4.313e-09 -8.237 -8.365 -0.128 40.66 + CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0) Si 2.215e-05 - H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37 - H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0) + H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08 + H3SiO4- 1.293e-07 9.252e-08 -6.889 -7.034 -0.145 28.37 + H2SiO4-2 5.580e-13 1.710e-13 -12.253 -12.767 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.42 -5.70 -4.28 CaSO4 + Anhydrite -1.53 -5.81 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.23 -8.11 -1.88 K2SO4 + Arcanite -6.35 -8.23 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.25 -121.05 -2.80 CH4 + CH4(g) -21.89 -24.69 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4 + Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 - Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O - Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O - H2(g) -35.47 -38.57 -3.10 H2 + Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O + Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O + H2(g) -11.38 -14.48 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -117.75 -125.69 -7.94 H2S + H2S(g) -21.50 -29.44 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O - Kieserite -3.96 -5.12 -1.16 MgSO4:H2O - Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O - O2(g) -12.36 -15.25 -2.89 O2 + Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O + Kieserite -4.06 -5.22 -1.16 MgSO4:H2O + Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O + O2(g) -60.54 -63.43 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.21 -83.33 4.88 S + Sulfur -16.05 -11.17 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2 - Thenardite -4.44 -4.74 -0.30 Na2SO4 + Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2 + Thenardite -4.56 -4.86 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex4.out b/ex4.out index e14c097e..61165384 100644 --- a/ex4.out +++ b/ex4.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -68,7 +69,7 @@ Initial solution 1. Precipitation from Central Oklahoma pH = 4.500 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 17 + Specific Conductance (µS/cm, 25°C) = 15 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89009 @@ -100,12 +101,13 @@ Initial solution 1. Precipitation from Central Oklahoma H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.091e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52 + HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56 CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 - NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 - CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16 + NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.02 + KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 Ca 9.581e-06 @@ -121,38 +123,39 @@ Cl 6.657e-06 H(0) 1.416e-20 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 K 9.207e-07 - K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 - KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 + K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99 + KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 + KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 Mg 1.769e-06 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 - Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 + Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 - NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 + NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87 + NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 - Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 - NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 - NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 - NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) + Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51 + NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70 - HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 + SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77 + HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 - NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 - NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 - KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 + MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 + NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 + NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) - Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 + Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 ------------------------------Saturation indices------------------------------- @@ -220,18 +223,18 @@ Reaction 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 + Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 0.05017 Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.530e-03 + Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Iterations = 32 Total H = 5.552525e+00 Total O = 2.776344e+00 @@ -248,18 +251,19 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 + CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 @@ -269,18 +273,19 @@ Cl 1.331e-04 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -289,27 +294,27 @@ N(3) 2.623e-15 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) + Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 - O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 + O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 + HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 ------------------------------Saturation indices------------------------------- @@ -389,18 +394,18 @@ Mixture 1. pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 345 + Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 1.00332 Viscosity (mPa s) = 0.89045 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.530e-03 + Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 5.162e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 Iterations = 0 Total H = 1.110505e+02 Total O = 5.552687e+01 @@ -417,18 +422,19 @@ C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 - HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 + CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 @@ -438,18 +444,19 @@ Cl 1.331e-04 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 + K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 + Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -458,27 +465,27 @@ N(3) 2.623e-15 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 - NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) + Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 - O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 + O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 - CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 - MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 - NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 - CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) - KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 - Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 - NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 + SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 + HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 + CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 + MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 + NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 + KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) + Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 + NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 ------------------------------Saturation indices------------------------------- diff --git a/ex5.out b/ex5.out index 4bb27369..feb86355 100644 --- a/ex5.out +++ b/ex5.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -161,10 +162,10 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 pH = 8.279 Charge balance pe = -4.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 95 + Specific Conductance (µS/cm, 25°C) = 96 Density (g/cm³) = 0.99711 Volume (L) = 1.00297 - Viscosity (mPa s) = 0.89082 + Viscosity (mPa s) = 0.89093 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.463e-03 Mass of water (kg) = 1.000e+00 @@ -188,9 +189,9 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 C(-4) 5.384e-08 CH4 5.384e-08 5.386e-08 -7.269 -7.269 0.000 35.46 C(4) 9.801e-04 - HCO3- 9.493e-04 9.102e-04 -3.023 -3.041 -0.018 24.56 + HCO3- 9.493e-04 9.102e-04 -3.023 -3.041 -0.018 24.58 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CO3-2 9.605e-06 8.118e-06 -5.017 -5.091 -0.073 -4.04 + CO3-2 9.605e-06 8.118e-06 -5.017 -5.091 -0.073 -3.91 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CaHCO3+ 4.939e-06 4.737e-06 -5.306 -5.324 -0.018 9.68 FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) @@ -237,7 +238,7 @@ S(-2) 2.505e-09 (H2S)2 5.883e-22 5.885e-22 -21.230 -21.230 0.000 30.09 Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) S(6) 6.037e-08 - SO4-2 5.688e-08 4.803e-08 -7.245 -7.319 -0.073 14.81 + SO4-2 5.688e-08 4.803e-08 -7.245 -7.319 -0.073 15.83 CaSO4 3.483e-09 3.484e-09 -8.458 -8.458 0.000 7.50 FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 HSO4- 2.563e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 @@ -305,16 +306,16 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.426e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.268e-04 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.01 -6.60 -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 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.843e-04 7.843e-04 - Ca 9.269e-04 9.268e-04 + C 7.842e-04 7.842e-04 + Ca 9.268e-04 9.268e-04 Cl 5.000e-04 5.000e-04 - Fe 9.963e-09 9.963e-09 + Fe 9.968e-09 9.968e-09 Na 5.000e-04 5.000e-04 S 5.333e-04 5.333e-04 @@ -322,15 +323,15 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 pH = 8.170 Charge balance pe = -4.286 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 254 + Specific Conductance (µS/cm, 25°C) = 271 Density (g/cm³) = 0.99719 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89122 + Viscosity (mPa s) = 0.89164 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.608e-03 + Ionic strength (mol/kgw) = 3.604e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.870e-04 - Total CO2 (mol/kg) = 7.843e-04 + Total CO2 (mol/kg) = 7.842e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -344,87 +345,87 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.600e-06 1.498e-06 -5.796 -5.825 -0.029 -4.08 - H+ 7.174e-09 6.757e-09 -8.144 -8.170 -0.026 0.00 + H+ 7.175e-09 6.758e-09 -8.144 -8.170 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.208e-12 - CH4 2.208e-12 2.210e-12 -11.656 -11.656 0.000 35.46 -C(4) 7.843e-04 - HCO3- 7.549e-04 7.083e-04 -3.122 -3.150 -0.028 24.59 +C(-4) 2.218e-12 + CH4 2.218e-12 2.220e-12 -11.654 -11.654 0.000 35.46 +C(4) 7.842e-04 + HCO3- 7.548e-04 7.082e-04 -3.122 -3.150 -0.028 24.61 CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 - CO3-2 6.344e-06 4.916e-06 -5.198 -5.308 -0.111 -3.95 + CaHCO3+ 6.484e-06 6.088e-06 -5.188 -5.216 -0.027 9.69 + CO3-2 6.342e-06 4.915e-06 -5.198 -5.308 -0.111 -3.82 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 - FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) - FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) + NaHCO3 2.867e-07 2.872e-07 -6.543 -6.542 0.001 31.73 + FeCO3 7.350e-10 7.356e-10 -9.134 -9.133 0.000 (0) + FeHCO3+ 4.717e-10 4.419e-10 -9.326 -9.355 -0.028 (0) (CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87 -Ca 9.269e-04 - Ca+2 8.697e-04 6.736e-04 -3.061 -3.172 -0.111 -18.05 - CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 - CaHCO3+ 6.484e-06 6.087e-06 -5.188 -5.216 -0.027 9.69 +Ca 9.268e-04 + Ca+2 8.698e-04 6.738e-04 -3.061 -3.171 -0.111 -18.05 + CaSO4 4.494e-05 4.498e-05 -4.347 -4.347 0.000 7.50 + CaHCO3+ 6.484e-06 6.088e-06 -5.188 -5.216 -0.027 9.69 CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.766e-08 1.654e-08 -7.753 -7.781 -0.028 (0) - CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) + CaOH+ 1.766e-08 1.655e-08 -7.753 -7.781 -0.028 (0) + CaHSO4+ 2.132e-12 1.998e-12 -11.671 -11.699 -0.028 (0) Cl 5.000e-04 Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) + FeCl+ 4.305e-12 4.033e-12 -11.366 -11.394 -0.028 (0) HCl 1.086e-12 1.090e-12 -11.964 -11.963 0.002 (0) - FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) - FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) -Fe(2) 9.963e-09 - Fe+2 8.024e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04 - FeCO3 7.346e-10 7.352e-10 -9.134 -9.134 0.000 (0) - FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) - FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 - FeOH+ 3.111e-10 2.918e-10 -9.507 -9.535 -0.028 (0) - FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) - Fe(OH)2 3.672e-13 3.675e-13 -12.435 -12.435 0.000 (0) - Fe(OH)3- 2.155e-15 2.021e-15 -14.667 -14.694 -0.028 (0) - FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) - Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) - Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) + FeCl+2 5.641e-28 4.364e-28 -27.249 -27.360 -0.111 (0) + FeCl2+ 9.733e-31 9.128e-31 -30.012 -30.040 -0.028 (0) + FeCl3 4.270e-35 4.274e-35 -34.370 -34.369 0.000 (0) +Fe(2) 9.968e-09 + Fe+2 8.029e-09 6.240e-09 -8.095 -8.205 -0.110 -22.04 + FeCO3 7.350e-10 7.356e-10 -9.134 -9.133 0.000 (0) + FeHCO3+ 4.717e-10 4.419e-10 -9.326 -9.355 -0.028 (0) + FeSO4 4.161e-10 4.165e-10 -9.381 -9.380 0.000 18.97 + FeOH+ 3.113e-10 2.920e-10 -9.507 -9.535 -0.028 (0) + FeCl+ 4.305e-12 4.033e-12 -11.366 -11.394 -0.028 (0) + Fe(OH)2 3.674e-13 3.677e-13 -12.435 -12.434 0.000 (0) + Fe(OH)3- 2.156e-15 2.022e-15 -14.666 -14.694 -0.028 (0) + FeHSO4+ 1.975e-17 1.850e-17 -16.705 -16.733 -0.028 (0) + Fe(HS)2 5.031e-18 5.035e-18 -17.298 -17.298 0.000 (0) + Fe(HS)3- 5.569e-25 5.218e-25 -24.254 -24.283 -0.028 (0) Fe(3) 3.302e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.962e-15 3.717e-15 -14.402 -14.430 -0.028 (0) + Fe(OH)4- 3.961e-15 3.717e-15 -14.402 -14.430 -0.028 (0) Fe(OH)2+ 1.540e-15 1.445e-15 -14.813 -14.840 -0.028 (0) - FeOH+2 3.811e-20 2.948e-20 -19.419 -19.531 -0.112 (0) - FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) - Fe+3 5.289e-26 3.085e-26 -25.277 -25.511 -0.234 (0) - Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) - FeCl+2 5.639e-28 4.362e-28 -27.249 -27.360 -0.112 (0) - FeCl2+ 9.728e-31 9.123e-31 -30.012 -30.040 -0.028 (0) - FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) - FeCl3 4.268e-35 4.272e-35 -34.370 -34.369 0.000 (0) - Fe2(OH)2+4 6.646e-38 2.339e-38 -37.177 -37.631 -0.454 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.709 (0) -H(0) 2.406e-11 - H2 1.203e-11 1.204e-11 -10.920 -10.919 0.000 28.61 + FeOH+2 3.812e-20 2.949e-20 -19.419 -19.530 -0.111 (0) + FeSO4+ 1.354e-25 1.270e-25 -24.868 -24.896 -0.028 (0) + Fe+3 5.290e-26 3.086e-26 -25.277 -25.511 -0.234 (0) + Fe(SO4)2- 1.113e-27 1.043e-27 -26.953 -26.982 -0.028 (0) + FeCl+2 5.641e-28 4.364e-28 -27.249 -27.360 -0.111 (0) + FeCl2+ 9.733e-31 9.128e-31 -30.012 -30.040 -0.028 (0) + FeHSO4+2 2.984e-33 2.298e-33 -32.525 -32.639 -0.113 (0) + FeCl3 4.270e-35 4.274e-35 -34.370 -34.369 0.000 (0) + Fe2(OH)2+4 6.646e-38 2.340e-38 -37.177 -37.631 -0.453 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.151 -0.708 (0) +H(0) 2.408e-11 + H2 1.204e-11 1.205e-11 -10.919 -10.919 0.000 28.61 Na 5.000e-04 - Na+ 4.990e-04 4.678e-04 -3.302 -3.330 -0.028 -1.44 - NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 - NaHCO3 2.211e-07 2.215e-07 -6.655 -6.655 0.001 28.00 - NaOH 7.002e-20 7.008e-20 -19.155 -19.154 0.000 (0) + Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44 + NaSO4- 3.032e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 + NaHCO3 2.867e-07 2.872e-07 -6.543 -6.542 0.001 31.73 + NaOH 6.968e-20 6.974e-20 -19.157 -19.157 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.542 -70.541 0.000 30.40 + O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40 S(-2) 1.073e-09 - HS- 1.016e-09 9.515e-10 -8.993 -9.022 -0.029 20.63 - H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 36.27 - S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0) - Fe(HS)2 5.026e-18 5.030e-18 -17.299 -17.298 0.000 (0) - (H2S)2 1.663e-22 1.665e-22 -21.779 -21.779 0.000 30.09 - Fe(HS)3- 5.563e-25 5.211e-25 -24.255 -24.283 -0.028 (0) + HS- 1.016e-09 9.516e-10 -8.993 -9.022 -0.029 20.63 + H2S 5.618e-11 5.622e-11 -10.250 -10.250 0.000 36.27 + S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.111 (0) + Fe(HS)2 5.031e-18 5.035e-18 -17.298 -17.298 0.000 (0) + (H2S)2 1.664e-22 1.666e-22 -21.779 -21.778 0.000 30.09 + Fe(HS)3- 5.569e-25 5.218e-25 -24.254 -24.283 -0.028 (0) S(6) 5.333e-04 - SO4-2 4.875e-04 3.769e-04 -3.312 -3.424 -0.112 14.90 - CaSO4 4.511e-05 4.515e-05 -4.346 -4.345 0.000 7.50 - NaSO4- 7.392e-07 6.889e-07 -6.131 -6.162 -0.031 14.65 - FeSO4 4.176e-10 4.179e-10 -9.379 -9.379 0.000 18.97 - HSO4- 2.643e-10 2.476e-10 -9.578 -9.606 -0.028 40.30 - CaHSO4+ 2.141e-12 2.005e-12 -11.669 -11.698 -0.028 (0) - FeHSO4+ 1.981e-17 1.856e-17 -16.703 -16.731 -0.028 (0) - FeSO4+ 1.360e-25 1.275e-25 -24.867 -24.894 -0.028 (0) - Fe(SO4)2- 1.122e-27 1.051e-27 -26.950 -26.978 -0.028 (0) - FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) + SO4-2 4.854e-04 3.754e-04 -3.314 -3.426 -0.112 16.58 + CaSO4 4.494e-05 4.498e-05 -4.347 -4.347 0.000 7.50 + NaSO4- 3.032e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 + FeSO4 4.161e-10 4.165e-10 -9.381 -9.380 0.000 18.97 + HSO4- 2.632e-10 2.466e-10 -9.580 -9.608 -0.028 40.30 + CaHSO4+ 2.132e-12 1.998e-12 -11.671 -11.699 -0.028 (0) + FeHSO4+ 1.975e-17 1.850e-17 -16.705 -16.733 -0.028 (0) + FeSO4+ 1.354e-25 1.270e-25 -24.868 -24.896 -0.028 (0) + Fe(SO4)2- 1.113e-27 1.043e-27 -26.953 -26.982 -0.028 (0) + FeHSO4+2 2.984e-33 2.298e-33 -32.525 -32.639 -0.113 (0) ------------------------------Saturation indices------------------------------- @@ -433,7 +434,7 @@ S(6) 5.333e-04 Anhydrite -2.32 -6.60 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -8.85 -11.66 -2.80 CH4 + CH4(g) -8.85 -11.65 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS @@ -446,12 +447,12 @@ S(6) 5.333e-04 Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O - Mirabilite -8.84 -10.08 -1.24 Na2SO4:10H2O + Mirabilite -8.85 -10.09 -1.24 Na2SO4:10H2O O2(g) -67.65 -70.54 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.62 -13.51 -10.89 FeCO3 Sulfur -7.36 -2.48 4.88 S - Thenardite -9.78 -10.08 -0.30 Na2SO4 + Thenardite -9.79 -10.09 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -483,136 +484,136 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.396e-03 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.397e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.936e-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 +Gypsum -1.06 -5.64 -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 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.395e-04 5.395e-04 + C 5.389e-04 5.389e-04 Ca 2.936e-03 2.936e-03 Cl 2.500e-03 2.500e-03 - Fe 2.149e-08 2.149e-08 + Fe 2.153e-08 2.153e-08 Na 2.500e-03 2.500e-03 S 2.667e-03 2.667e-03 ----------------------------Description of solution---------------------------- - pH = 7.980 Charge balance + pH = 7.979 Charge balance pe = -3.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 863 - Density (g/cm³) = 0.99755 + Specific Conductance (µS/cm, 25°C) = 913 + Density (g/cm³) = 0.99754 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89264 + Viscosity (mPa s) = 0.89302 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.225e-02 + Ionic strength (mol/kgw) = 1.219e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.386e-04 - Total CO2 (mol/kg) = 5.395e-04 + Total alkalinity (eq/kg) = 5.379e-04 + Total CO2 (mol/kg) = 5.389e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.151e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 25 Total H = 1.110111e+02 - Total O = 5.551757e+01 + Total O = 5.551756e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.083e-06 9.654e-07 -5.965 -6.015 -0.050 -4.02 - H+ 1.156e-08 1.048e-08 -7.937 -7.980 -0.043 0.00 + OH- 1.082e-06 9.640e-07 -5.966 -6.016 -0.050 -4.02 + H+ 1.158e-08 1.050e-08 -7.936 -7.979 -0.042 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.067e-13 - CH4 2.067e-13 2.073e-13 -12.685 -12.683 0.001 35.46 -C(4) 5.395e-04 - HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.67 +C(-4) 2.095e-13 + CH4 2.095e-13 2.101e-13 -12.679 -12.678 0.001 35.46 +C(4) 5.389e-04 + HCO3- 5.081e-04 4.558e-04 -3.294 -3.341 -0.047 24.66 CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43 - CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 - CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 3.154e-06 2.042e-06 -5.501 -5.690 -0.189 -3.73 - NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 - FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) + CaHCO3+ 1.052e-05 9.457e-06 -4.978 -5.024 -0.046 9.73 + CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CO3-2 3.142e-06 2.037e-06 -5.503 -5.691 -0.188 -3.63 + NaHCO3 8.635e-07 8.683e-07 -6.064 -6.061 0.002 31.73 + FeHCO3+ 5.721e-10 5.113e-10 -9.243 -9.291 -0.049 (0) + FeCO3 5.464e-10 5.479e-10 -9.263 -9.261 0.001 (0) (CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87 Ca 2.936e-03 - Ca+2 2.506e-03 1.621e-03 -2.601 -2.790 -0.189 -17.90 - CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.051e-05 9.443e-06 -4.979 -5.025 -0.046 9.73 - CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.873e-08 2.567e-08 -7.542 -7.591 -0.049 (0) - CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) + Ca+2 2.511e-03 1.626e-03 -2.600 -2.789 -0.189 -17.90 + CaSO4 4.088e-04 4.100e-04 -3.388 -3.387 0.001 7.50 + CaHCO3+ 1.052e-05 9.457e-06 -4.978 -5.024 -0.046 9.73 + CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.876e-08 2.570e-08 -7.541 -7.590 -0.049 (0) + CaHSO4+ 3.165e-11 2.829e-11 -10.500 -10.548 -0.049 (0) Cl 2.500e-03 Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) - HCl 7.956e-12 8.052e-12 -11.099 -11.094 0.005 (0) - FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) - FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) -Fe(2) 2.149e-08 - Fe+2 1.711e-08 1.116e-08 -7.767 -7.952 -0.185 -21.90 - FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 - FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) - FeCO3 5.454e-10 5.470e-10 -9.263 -9.262 0.001 (0) - FeOH+ 3.759e-10 3.367e-10 -9.425 -9.473 -0.048 (0) - FeCl+ 3.846e-11 3.436e-11 -10.415 -10.464 -0.049 (0) - Fe(OH)2 2.726e-13 2.734e-13 -12.564 -12.563 0.001 (0) - Fe(OH)3- 1.082e-15 9.689e-16 -14.966 -15.014 -0.048 (0) - FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) - Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) - Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) + FeCl+ 3.864e-11 3.453e-11 -10.413 -10.462 -0.049 (0) + HCl 7.970e-12 8.066e-12 -11.099 -11.093 0.005 (0) + FeCl+2 1.209e-26 7.794e-27 -25.918 -26.108 -0.191 (0) + FeCl2+ 8.666e-29 7.765e-29 -28.062 -28.110 -0.048 (0) + FeCl3 1.727e-32 1.732e-32 -31.763 -31.761 0.001 (0) +Fe(2) 2.153e-08 + Fe+2 1.717e-08 1.122e-08 -7.765 -7.950 -0.185 -21.90 + FeSO4 2.820e-09 2.828e-09 -8.550 -8.549 0.001 18.97 + FeHCO3+ 5.721e-10 5.113e-10 -9.243 -9.291 -0.049 (0) + FeCO3 5.464e-10 5.479e-10 -9.263 -9.261 0.001 (0) + FeOH+ 3.770e-10 3.378e-10 -9.424 -9.471 -0.048 (0) + FeCl+ 3.864e-11 3.453e-11 -10.413 -10.462 -0.049 (0) + Fe(OH)2 2.731e-13 2.739e-13 -12.564 -12.562 0.001 (0) + Fe(OH)3- 1.082e-15 9.691e-16 -14.966 -15.014 -0.048 (0) + FeHSO4+ 2.183e-16 1.951e-16 -15.661 -15.710 -0.049 (0) + Fe(HS)2 2.785e-18 2.793e-18 -17.555 -17.554 0.001 (0) + Fe(HS)3- 1.799e-25 1.607e-25 -24.745 -24.794 -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- 2.670e-15 2.396e-15 -14.573 -14.621 -0.047 (0) - Fe(OH)2+ 2.498e-15 2.241e-15 -14.602 -14.650 -0.047 (0) - FeOH+2 1.102e-19 7.095e-20 -18.958 -19.149 -0.191 (0) - FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) - Fe+3 2.782e-25 1.152e-25 -24.556 -24.939 -0.383 (0) - Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) - FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) - FeCl2+ 8.626e-29 7.728e-29 -28.064 -28.112 -0.048 (0) - FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) - FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) - Fe2(OH)2+4 8.227e-37 1.355e-37 -36.085 -36.868 -0.783 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.974 -49.198 -1.224 (0) -H(0) 1.329e-11 - H2 6.643e-12 6.661e-12 -11.178 -11.176 0.001 28.61 + Fe(OH)4- 2.666e-15 2.392e-15 -14.574 -14.621 -0.047 (0) + Fe(OH)2+ 2.501e-15 2.244e-15 -14.602 -14.649 -0.047 (0) + FeOH+2 1.104e-19 7.116e-20 -18.957 -19.148 -0.191 (0) + FeSO4+ 2.007e-24 1.799e-24 -23.697 -23.745 -0.048 (0) + Fe+3 2.789e-25 1.157e-25 -24.555 -24.937 -0.382 (0) + Fe(SO4)2- 6.243e-26 5.579e-26 -25.205 -25.253 -0.049 (0) + FeCl+2 1.209e-26 7.794e-27 -25.918 -26.108 -0.191 (0) + FeCl2+ 8.666e-29 7.765e-29 -28.062 -28.110 -0.048 (0) + FeHSO4+2 7.929e-32 5.056e-32 -31.101 -31.296 -0.195 (0) + FeCl3 1.727e-32 1.732e-32 -31.763 -31.761 0.001 (0) + Fe2(OH)2+4 8.242e-37 1.363e-37 -36.084 -36.866 -0.782 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.973 -49.194 -1.221 (0) +H(0) 1.333e-11 + H2 6.665e-12 6.684e-12 -11.176 -11.175 0.001 28.61 Na 2.500e-03 - Na+ 2.485e-03 2.224e-03 -2.605 -2.653 -0.048 -1.36 - NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 - NaHCO3 6.745e-07 6.789e-07 -6.171 -6.168 0.003 28.00 - NaOH 2.141e-19 2.147e-19 -18.669 -18.668 0.001 (0) + Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36 + NaSO4- 5.624e-05 5.047e-05 -4.250 -4.297 -0.047 -14.46 + NaHCO3 8.635e-07 8.683e-07 -6.064 -6.061 0.002 31.73 + NaOH 2.103e-19 2.108e-19 -18.677 -18.676 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.029 -70.027 0.001 30.40 -S(-2) 6.419e-10 - HS- 5.935e-10 5.289e-10 -9.227 -9.277 -0.050 20.68 - H2S 4.834e-11 4.847e-11 -10.316 -10.315 0.001 36.27 - S-2 9.463e-15 6.094e-15 -14.024 -14.215 -0.191 (0) - Fe(HS)2 2.775e-18 2.783e-18 -17.557 -17.555 0.001 (0) - (H2S)2 1.235e-22 1.238e-22 -21.908 -21.907 0.001 30.09 - Fe(HS)3- 1.794e-25 1.603e-25 -24.746 -24.795 -0.049 (0) + O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40 +S(-2) 6.414e-10 + HS- 5.930e-10 5.286e-10 -9.227 -9.277 -0.050 20.68 + H2S 4.838e-11 4.851e-11 -10.315 -10.314 0.001 36.27 + S-2 9.434e-15 6.082e-15 -14.025 -14.216 -0.191 (0) + Fe(HS)2 2.785e-18 2.793e-18 -17.555 -17.554 0.001 (0) + (H2S)2 1.237e-22 1.240e-22 -21.908 -21.907 0.001 30.09 + Fe(HS)3- 1.799e-25 1.607e-25 -24.745 -24.794 -0.049 (0) S(6) 2.667e-03 - SO4-2 2.238e-03 1.440e-03 -2.650 -2.842 -0.192 15.09 - CaSO4 4.140e-04 4.152e-04 -3.383 -3.382 0.001 7.50 - NaSO4- 1.425e-05 1.251e-05 -4.846 -4.903 -0.056 14.91 - FeSO4 2.851e-09 2.859e-09 -8.545 -8.544 0.001 18.97 - HSO4- 1.643e-09 1.467e-09 -8.784 -8.833 -0.049 40.35 - CaHSO4+ 3.202e-11 2.861e-11 -10.495 -10.544 -0.049 (0) - FeHSO4+ 2.205e-16 1.970e-16 -15.657 -15.706 -0.049 (0) - FeSO4+ 2.031e-24 1.819e-24 -23.692 -23.740 -0.048 (0) - Fe(SO4)2- 6.414e-26 5.731e-26 -25.193 -25.242 -0.049 (0) - FeHSO4+2 8.015e-32 5.106e-32 -31.096 -31.292 -0.196 (0) + SO4-2 2.202e-03 1.418e-03 -2.657 -2.848 -0.191 18.23 + CaSO4 4.088e-04 4.100e-04 -3.388 -3.387 0.001 7.50 + NaSO4- 5.624e-05 5.047e-05 -4.250 -4.297 -0.047 -14.46 + FeSO4 2.820e-09 2.828e-09 -8.550 -8.549 0.001 18.97 + HSO4- 1.619e-09 1.447e-09 -8.791 -8.840 -0.049 40.35 + CaHSO4+ 3.165e-11 2.829e-11 -10.500 -10.548 -0.049 (0) + FeHSO4+ 2.183e-16 1.951e-16 -15.661 -15.710 -0.049 (0) + FeSO4+ 2.007e-24 1.799e-24 -23.697 -23.745 -0.048 (0) + Fe(SO4)2- 6.243e-26 5.579e-26 -25.205 -25.253 -0.049 (0) + FeHSO4+2 7.929e-32 5.056e-32 -31.101 -31.296 -0.195 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.35 -5.63 -4.28 CaSO4 + Anhydrite -1.36 -5.64 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -9.88 -12.68 -2.80 CH4 @@ -620,20 +621,20 @@ S(6) 2.667e-03 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.33 -9.25 -3.92 FeS 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 + Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O + H2(g) -8.07 -11.17 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.32 -17.26 -7.94 H2S - Halite -6.87 -5.30 1.57 NaCl + Halite -6.88 -5.31 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.60 -9.25 -4.65 FeS - Melanterite -8.59 -10.79 -2.21 FeSO4:7H2O - Mirabilite -6.91 -8.15 -1.24 Na2SO4:10H2O - O2(g) -67.13 -70.03 -2.89 O2 + Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O + Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O + O2(g) -67.14 -70.03 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 Sulfur -7.17 -2.29 4.88 S - Thenardite -7.85 -8.15 -0.30 Na2SO4 + Thenardite -7.87 -8.17 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -666,39 +667,39 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.107e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.558e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.557e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 -Gypsum -0.63 -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 +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 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.511e-04 4.511e-04 - Ca 5.558e-03 5.558e-03 + C 4.499e-04 4.499e-04 + Ca 5.557e-03 5.557e-03 Cl 5.000e-03 5.000e-03 - Fe 3.488e-08 3.488e-08 + Fe 3.497e-08 3.497e-08 Na 5.000e-03 5.000e-03 S 5.333e-03 5.333e-03 ----------------------------Description of solution---------------------------- - pH = 7.881 Charge balance + pH = 7.879 Charge balance pe = -3.812 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1564 - Density (g/cm³) = 0.99801 - Volume (L) = 1.00303 - Viscosity (mPa s) = 0.89416 + Specific Conductance (µS/cm, 25°C) = 1657 + Density (g/cm³) = 0.99799 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89443 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.256e-02 + Ionic strength (mol/kgw) = 2.237e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.491e-04 - Total CO2 (mol/kg) = 4.511e-04 + Total alkalinity (eq/kg) = 4.479e-04 + Total CO2 (mol/kg) = 4.499e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 27 Total H = 1.110098e+02 Total O = 5.552734e+01 @@ -707,115 +708,115 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.939e-07 7.690e-07 -6.049 -6.114 -0.065 -3.97 - H+ 1.487e-08 1.316e-08 -7.828 -7.881 -0.053 0.00 + OH- 8.906e-07 7.666e-07 -6.050 -6.115 -0.065 -3.97 + H+ 1.491e-08 1.320e-08 -7.827 -7.879 -0.053 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.410e-14 - CH4 7.410e-14 7.448e-14 -13.130 -13.128 0.002 35.46 -C(4) 4.511e-04 - HCO3- 4.180e-04 3.636e-04 -3.379 -3.439 -0.060 24.74 - CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 +C(-4) 7.563e-14 + CH4 7.563e-14 7.602e-14 -13.121 -13.119 0.002 35.46 +C(4) 4.499e-04 + HCO3- 4.165e-04 3.625e-04 -3.380 -3.441 -0.060 24.70 + CaHCO3+ 1.362e-05 1.189e-05 -4.866 -4.925 -0.059 9.76 CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43 - CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CO3-2 2.263e-06 1.296e-06 -5.645 -5.887 -0.242 -3.56 - NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 - FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) - FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) + CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CO3-2 2.244e-06 1.288e-06 -5.649 -5.890 -0.241 -3.47 + NaHCO3 1.306e-06 1.319e-06 -5.884 -5.880 0.004 31.73 + FeHCO3+ 6.545e-10 5.662e-10 -9.184 -9.247 -0.063 (0) + FeCO3 4.801e-10 4.826e-10 -9.319 -9.316 0.002 (0) (CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87 -Ca 5.558e-03 - Ca+2 4.461e-03 2.555e-03 -2.351 -2.593 -0.242 -17.79 - CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 - CaHCO3+ 1.358e-05 1.185e-05 -4.867 -4.926 -0.059 9.76 - CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.726e-08 3.222e-08 -7.429 -7.492 -0.063 (0) - CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) +Ca 5.557e-03 + Ca+2 4.481e-03 2.571e-03 -2.349 -2.590 -0.241 -17.79 + CaSO4 1.057e-03 1.063e-03 -2.976 -2.974 0.002 7.50 + CaHCO3+ 1.362e-05 1.189e-05 -4.866 -4.925 -0.059 9.76 + CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaOH+ 3.736e-08 3.232e-08 -7.428 -7.491 -0.063 (0) + CaHSO4+ 1.066e-10 9.220e-11 -9.972 -10.035 -0.063 (0) Cl 5.000e-03 - Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) - HCl 1.910e-11 1.953e-11 -10.719 -10.709 0.010 (0) - FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) - FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) -Fe(2) 3.488e-08 - Fe+2 2.668e-08 1.548e-08 -7.574 -7.810 -0.236 -21.80 - FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 - FeHCO3+ 6.511e-10 5.630e-10 -9.186 -9.250 -0.063 (0) - FeCO3 4.789e-10 4.814e-10 -9.320 -9.318 0.002 (0) - FeOH+ 4.285e-10 3.720e-10 -9.368 -9.429 -0.061 (0) - FeCl+ 1.065e-10 9.209e-11 -9.973 -10.036 -0.063 (0) - Fe(OH)2 2.393e-13 2.406e-13 -12.621 -12.619 0.002 (0) - Fe(OH)3- 7.823e-16 6.790e-16 -15.107 -15.168 -0.061 (0) - FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) - Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) - Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) + Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064 18.18 + FeCl+ 1.074e-10 9.295e-11 -9.969 -10.032 -0.063 (0) + HCl 1.918e-11 1.960e-11 -10.717 -10.708 0.010 (0) + FeCl+2 5.265e-26 2.995e-26 -25.279 -25.524 -0.245 (0) + FeCl2+ 6.642e-28 5.769e-28 -27.178 -27.239 -0.061 (0) + FeCl3 2.474e-31 2.487e-31 -30.607 -30.604 0.002 (0) +Fe(2) 3.497e-08 + Fe+2 2.687e-08 1.562e-08 -7.571 -7.806 -0.236 -21.80 + FeSO4 6.423e-09 6.456e-09 -8.192 -8.190 0.002 18.97 + FeHCO3+ 6.545e-10 5.662e-10 -9.184 -9.247 -0.063 (0) + FeCO3 4.801e-10 4.826e-10 -9.319 -9.316 0.002 (0) + FeOH+ 4.307e-10 3.741e-10 -9.366 -9.427 -0.061 (0) + FeCl+ 1.074e-10 9.295e-11 -9.969 -10.032 -0.063 (0) + Fe(OH)2 2.399e-13 2.412e-13 -12.620 -12.618 0.002 (0) + Fe(OH)3- 7.814e-16 6.787e-16 -15.107 -15.168 -0.061 (0) + FeHSO4+ 6.475e-16 5.601e-16 -15.189 -15.252 -0.063 (0) + Fe(HS)2 2.155e-18 2.166e-18 -17.667 -17.664 0.002 (0) + Fe(HS)3- 1.075e-25 9.303e-26 -24.968 -25.031 -0.063 (0) Fe(3) 3.282e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.233e-15 2.813e-15 -14.490 -14.551 -0.060 (0) - Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.719 -0.060 (0) - FeOH+2 1.969e-19 1.118e-19 -18.706 -18.952 -0.246 (0) - FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) - Fe+3 6.842e-25 2.279e-25 -24.165 -24.642 -0.477 (0) - Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) - FeCl+2 5.223e-26 2.966e-26 -25.282 -25.528 -0.246 (0) - FeCl2+ 6.577e-28 5.709e-28 -27.182 -27.243 -0.061 (0) - FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) - FeCl3 2.447e-31 2.460e-31 -30.611 -30.609 0.002 (0) - Fe2(OH)2+4 3.446e-36 3.365e-37 -35.463 -36.473 -1.010 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.579 (0) -H(0) 1.026e-11 - H2 5.130e-12 5.157e-12 -11.290 -11.288 0.002 28.61 + Fe(OH)2+ 3.242e-15 2.822e-15 -14.489 -14.549 -0.060 (0) + Fe(OH)4- 2.185e-15 1.902e-15 -14.661 -14.721 -0.060 (0) + FeOH+2 1.978e-19 1.125e-19 -18.704 -18.949 -0.245 (0) + FeSO4+ 6.752e-24 5.864e-24 -23.171 -23.232 -0.061 (0) + Fe+3 6.885e-25 2.301e-25 -24.162 -24.638 -0.476 (0) + Fe(SO4)2- 3.447e-25 2.982e-25 -24.463 -24.525 -0.063 (0) + FeCl+2 5.265e-26 2.995e-26 -25.279 -25.524 -0.245 (0) + FeCl2+ 6.642e-28 5.769e-28 -27.178 -27.239 -0.061 (0) + FeHSO4+2 3.700e-31 2.072e-31 -30.432 -30.684 -0.252 (0) + FeCl3 2.474e-31 2.487e-31 -30.607 -30.604 0.002 (0) + Fe2(OH)2+4 3.462e-36 3.407e-37 -35.461 -36.468 -1.007 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.124 -48.697 -1.573 (0) +H(0) 1.031e-11 + H2 5.157e-12 5.184e-12 -11.288 -11.285 0.002 28.61 Na 5.000e-03 - Na+ 4.951e-03 4.293e-03 -2.305 -2.367 -0.062 -1.31 - NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 - NaHCO3 1.031e-06 1.044e-06 -5.987 -5.981 0.005 28.00 - NaOH 3.285e-19 3.302e-19 -18.484 -18.481 0.002 (0) + Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31 + NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 + NaHCO3 1.306e-06 1.319e-06 -5.884 -5.880 0.004 31.73 + NaOH 3.187e-19 3.204e-19 -18.497 -18.494 0.002 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.807 -69.805 0.002 30.40 -S(-2) 5.046e-10 - HS- 4.593e-10 3.952e-10 -9.338 -9.403 -0.065 20.71 - H2S 4.522e-11 4.546e-11 -10.345 -10.342 0.002 36.27 - S-2 6.389e-15 3.628e-15 -14.195 -14.440 -0.246 (0) - Fe(HS)2 2.144e-18 2.155e-18 -17.669 -17.667 0.002 (0) - (H2S)2 1.083e-22 1.089e-22 -21.965 -21.963 0.002 30.09 - Fe(HS)3- 1.072e-25 9.273e-26 -24.970 -25.033 -0.063 (0) + O2 0.000e+00 0.000e+00 -69.812 -69.810 0.002 30.40 +S(-2) 5.035e-10 + HS- 4.582e-10 3.945e-10 -9.339 -9.404 -0.065 20.71 + H2S 4.528e-11 4.552e-11 -10.344 -10.342 0.002 36.27 + S-2 6.345e-15 3.610e-15 -14.198 -14.443 -0.245 (0) + Fe(HS)2 2.155e-18 2.166e-18 -17.667 -17.664 0.002 (0) + (H2S)2 1.086e-22 1.092e-22 -21.964 -21.962 0.002 30.09 + Fe(HS)3- 1.075e-25 9.303e-26 -24.968 -25.031 -0.063 (0) S(6) 5.333e-03 - SO4-2 4.208e-03 2.384e-03 -2.376 -2.623 -0.247 15.24 - CaSO4 1.078e-03 1.083e-03 -2.967 -2.965 0.002 7.50 - NaSO4- 4.771e-05 3.999e-05 -4.321 -4.398 -0.077 15.13 - FeSO4 6.531e-09 6.565e-09 -8.185 -8.183 0.002 18.97 - HSO4- 3.528e-09 3.050e-09 -8.453 -8.516 -0.063 40.39 - CaHSO4+ 1.084e-10 9.369e-11 -9.965 -10.028 -0.063 (0) - FeHSO4+ 6.566e-16 5.677e-16 -15.183 -15.246 -0.063 (0) - FeSO4+ 6.864e-24 5.959e-24 -23.163 -23.225 -0.061 (0) - Fe(SO4)2- 3.595e-25 3.109e-25 -24.444 -24.507 -0.063 (0) - FeHSO4+2 3.756e-31 2.099e-31 -30.425 -30.678 -0.253 (0) + SO4-2 4.095e-03 2.325e-03 -2.388 -2.634 -0.246 19.46 + CaSO4 1.057e-03 1.063e-03 -2.976 -2.974 0.002 7.50 + NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 + FeSO4 6.423e-09 6.456e-09 -8.192 -8.190 0.002 18.97 + HSO4- 3.448e-09 2.983e-09 -8.462 -8.525 -0.063 40.39 + CaHSO4+ 1.066e-10 9.220e-11 -9.972 -10.035 -0.063 (0) + FeHSO4+ 6.475e-16 5.601e-16 -15.189 -15.252 -0.063 (0) + FeSO4+ 6.752e-24 5.864e-24 -23.171 -23.232 -0.061 (0) + Fe(SO4)2- 3.447e-25 2.982e-25 -24.463 -24.525 -0.063 (0) + FeHSO4+2 3.700e-31 2.072e-31 -30.432 -30.684 -0.252 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.94 -5.22 -4.28 CaSO4 + Anhydrite -0.95 -5.22 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.33 -13.13 -2.80 CH4 + CH4(g) -10.32 -13.12 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 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 - Gypsum -0.63 -5.22 -4.58 CaSO4:2H2O - H2(g) -8.19 -11.29 -3.10 H2 + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -8.18 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.35 -17.28 -7.94 H2S - Halite -6.30 -4.73 1.57 NaCl + Halite -6.31 -4.74 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.68 -9.33 -4.65 FeS - Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O - Mirabilite -6.12 -7.36 -1.24 Na2SO4:10H2O - O2(g) -66.91 -69.81 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Melanterite -8.23 -10.44 -2.21 FeSO4:7H2O + Mirabilite -6.15 -7.39 -1.24 Na2SO4:10H2O + O2(g) -66.92 -69.81 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 - Sulfur -7.09 -2.20 4.88 S - Thenardite -7.06 -7.36 -0.30 Na2SO4 + Sulfur -7.09 -2.21 4.88 S + Thenardite -7.09 -7.39 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -850,37 +851,37 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-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 +Gypsum -0.03 -4.61 -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 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.509e-04 3.509e-04 - Ca 1.618e-02 1.617e-02 + C 3.486e-04 3.486e-04 + Ca 1.617e-02 1.617e-02 Cl 1.500e-02 1.500e-02 - Fe 8.187e-08 8.187e-08 + Fe 8.225e-08 8.224e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 ----------------------------Description of solution---------------------------- - pH = 7.725 Charge balance - pe = -3.573 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4079 - Density (g/cm³) = 0.99984 - Volume (L) = 1.00316 - Viscosity (mPa s) = 0.89935 + pH = 7.722 Charge balance + pe = -3.572 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4332 + Density (g/cm³) = 0.99980 + Volume (L) = 1.00321 + Viscosity (mPa s) = 0.89930 Activity of water = 0.999 - Ionic strength (mol/kgw) = 6.093e-02 + Ionic strength (mol/kgw) = 6.003e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 3.478e-04 - Total CO2 (mol/kg) = 3.509e-04 + Total alkalinity (eq/kg) = 3.455e-04 + Total CO2 (mol/kg) = 3.486e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 26 Total H = 1.110044e+02 Total O = 5.556709e+01 @@ -889,115 +890,115 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.733e-07 5.372e-07 -6.172 -6.270 -0.098 -3.84 - H+ 2.226e-08 1.882e-08 -7.653 -7.725 -0.073 0.00 + OH- 6.669e-07 5.328e-07 -6.176 -6.273 -0.097 -3.84 + H+ 2.242e-08 1.898e-08 -7.649 -7.722 -0.072 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.588e-14 - CH4 1.588e-14 1.611e-14 -13.799 -13.793 0.006 35.46 -C(4) 3.509e-04 - HCO3- 3.108e-04 2.540e-04 -3.508 -3.595 -0.088 24.93 - CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 +C(-4) 1.647e-14 + CH4 1.647e-14 1.670e-14 -13.783 -13.777 0.006 35.46 +C(4) 3.486e-04 + HCO3- 3.079e-04 2.519e-04 -3.512 -3.599 -0.087 24.82 + CaHCO3+ 2.076e-05 1.710e-05 -4.683 -4.767 -0.084 9.80 CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43 - CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 - CO3-2 1.418e-06 6.329e-07 -5.848 -6.199 -0.350 -3.13 - FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) - FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) + CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + NaHCO3 2.425e-06 2.493e-06 -5.615 -5.603 0.012 31.73 + CO3-2 1.389e-06 6.226e-07 -5.857 -6.206 -0.348 -3.08 + FeHCO3+ 8.313e-10 6.739e-10 -9.080 -9.171 -0.091 (0) + FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) (CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87 -Ca 1.618e-02 - Ca+2 1.167e-02 5.232e-03 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 - CaHCO3+ 2.061e-05 1.696e-05 -4.686 -4.771 -0.085 9.81 - CaCO3 5.486e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.692e-08 4.609e-08 -7.245 -7.336 -0.092 (0) - CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) +Ca 1.617e-02 + Ca+2 1.181e-02 5.319e-03 -1.928 -2.274 -0.347 -17.57 + CaSO4 4.335e-03 4.396e-03 -2.363 -2.357 0.006 7.50 + CaHCO3+ 2.076e-05 1.710e-05 -4.683 -4.767 -0.084 9.80 + CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.733e-08 4.647e-08 -7.242 -7.333 -0.091 (0) + CaHSO4+ 6.764e-10 5.483e-10 -9.170 -9.261 -0.091 (0) Cl 1.500e-02 - Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) - HCl 7.342e-11 7.793e-11 -10.134 -10.108 0.026 (0) - FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) - FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) -Fe(2) 8.187e-08 - Fe+2 5.714e-08 2.619e-08 -7.243 -7.582 -0.339 -21.59 - FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 - FeHCO3+ 8.217e-10 6.654e-10 -9.085 -9.177 -0.092 (0) - FeOH+ 5.403e-10 4.396e-10 -9.267 -9.357 -0.090 (0) - FeCl+ 5.367e-10 4.346e-10 -9.270 -9.362 -0.092 (0) - FeCO3 3.922e-10 3.977e-10 -9.407 -9.400 0.006 (0) - Fe(OH)2 1.958e-13 1.986e-13 -12.708 -12.702 0.006 (0) - FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) - Fe(OH)3- 4.814e-16 3.917e-16 -15.318 -15.407 -0.090 (0) - Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) - Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) -Fe(3) 3.368e-14 - Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.923e-15 4.024e-15 -14.308 -14.395 -0.088 (0) - Fe(OH)4- 1.629e-15 1.332e-15 -14.788 -14.876 -0.088 (0) - FeOH+2 5.225e-19 2.290e-19 -18.282 -18.640 -0.358 (0) - FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) - Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) - Fe+3 3.019e-24 6.681e-25 -23.520 -24.175 -0.655 (0) - FeCl+2 5.534e-25 2.425e-25 -24.257 -24.615 -0.358 (0) - FeCl2+ 1.600e-26 1.302e-26 -25.796 -25.885 -0.090 (0) - FeCl3 1.543e-29 1.565e-29 -28.812 -28.805 0.006 (0) - FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) - Fe2(OH)2+4 4.129e-35 1.411e-36 -34.384 -35.851 -1.466 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.926 -2.291 (0) -H(0) 6.934e-12 - H2 3.467e-12 3.516e-12 -11.460 -11.454 0.006 28.61 + Cl- 1.500e-02 1.203e-02 -1.824 -1.920 -0.096 18.27 + FeCl+ 5.482e-10 4.444e-10 -9.261 -9.352 -0.091 (0) + HCl 7.418e-11 7.868e-11 -10.130 -10.104 0.026 (0) + FeCl+2 5.655e-25 2.489e-25 -24.248 -24.604 -0.356 (0) + FeCl2+ 1.643e-26 1.338e-26 -25.784 -25.874 -0.089 (0) + FeCl3 1.588e-29 1.610e-29 -28.799 -28.793 0.006 (0) +Fe(2) 8.225e-08 + Fe+2 5.812e-08 2.675e-08 -7.236 -7.573 -0.337 -21.59 + FeSO4 2.180e-08 2.210e-08 -7.662 -7.656 0.006 18.97 + FeHCO3+ 8.313e-10 6.739e-10 -9.080 -9.171 -0.091 (0) + FeCl+ 5.482e-10 4.444e-10 -9.261 -9.352 -0.091 (0) + FeOH+ 5.467e-10 4.453e-10 -9.262 -9.351 -0.089 (0) + FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) + Fe(OH)2 1.968e-13 1.995e-13 -12.706 -12.700 0.006 (0) + FeHSO4+ 3.402e-15 2.757e-15 -14.468 -14.559 -0.091 (0) + Fe(OH)3- 4.791e-16 3.902e-16 -15.320 -15.409 -0.089 (0) + Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) + Fe(HS)3- 4.965e-26 4.025e-26 -25.304 -25.395 -0.091 (0) +Fe(3) 3.371e-14 + Fe(OH)3 2.714e-14 2.752e-14 -13.566 -13.560 0.006 (0) + Fe(OH)2+ 4.958e-15 4.057e-15 -14.305 -14.392 -0.087 (0) + Fe(OH)4- 1.614e-15 1.321e-15 -14.792 -14.879 -0.087 (0) + FeOH+2 5.288e-19 2.328e-19 -18.277 -18.633 -0.356 (0) + FeSO4+ 4.284e-23 3.489e-23 -22.368 -22.457 -0.089 (0) + Fe(SO4)2- 4.377e-24 3.548e-24 -23.359 -23.450 -0.091 (0) + Fe+3 3.075e-24 6.848e-25 -23.512 -24.164 -0.652 (0) + FeCl+2 5.655e-25 2.489e-25 -24.248 -24.604 -0.356 (0) + FeCl2+ 1.643e-26 1.338e-26 -25.784 -25.874 -0.089 (0) + FeCl3 1.588e-29 1.610e-29 -28.799 -28.793 0.006 (0) + FeHSO4+2 4.107e-30 1.773e-30 -29.386 -29.751 -0.365 (0) + Fe2(OH)2+4 4.195e-35 1.458e-36 -34.377 -35.836 -1.459 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.628 -47.908 -2.280 (0) +H(0) 6.998e-12 + H2 3.499e-12 3.548e-12 -11.456 -11.450 0.006 28.61 Na 1.500e-02 - Na+ 1.469e-02 1.195e-02 -1.833 -1.922 -0.090 -1.18 - NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 - NaHCO3 1.966e-06 2.030e-06 -5.706 -5.692 0.014 28.00 - NaOH 6.333e-19 6.423e-19 -18.198 -18.192 0.006 (0) + Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18 + NaSO4- 1.049e-03 8.594e-04 -2.979 -3.066 -0.087 -7.84 + NaHCO3 2.425e-06 2.493e-06 -5.615 -5.603 0.012 31.73 + NaOH 5.970e-19 6.053e-19 -18.224 -18.218 0.006 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.479 -69.473 0.006 30.40 -S(-2) 3.551e-10 - HS- 3.144e-10 2.509e-10 -9.503 -9.601 -0.098 20.81 - H2S 4.071e-11 4.128e-11 -10.390 -10.384 0.006 36.27 - S-2 3.673e-15 1.610e-15 -14.435 -14.793 -0.358 (0) - Fe(HS)2 1.449e-18 1.469e-18 -17.839 -17.833 0.006 (0) - (H2S)2 8.855e-23 8.980e-23 -22.053 -22.047 0.006 30.09 - Fe(HS)3- 4.955e-26 4.013e-26 -25.305 -25.397 -0.092 (0) + O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40 +S(-2) 3.529e-10 + HS- 3.121e-10 2.494e-10 -9.506 -9.603 -0.097 20.80 + H2S 4.081e-11 4.138e-11 -10.389 -10.383 0.006 36.27 + S-2 3.606e-15 1.587e-15 -14.443 -14.799 -0.356 (0) + Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) + (H2S)2 8.897e-23 9.021e-23 -22.051 -22.045 0.006 30.09 + Fe(HS)3- 4.965e-26 4.025e-26 -25.304 -25.395 -0.091 (0) S(6) 1.600e-02 - SO4-2 1.121e-02 4.886e-03 -1.950 -2.311 -0.361 15.60 - CaSO4 4.483e-03 4.546e-03 -2.348 -2.342 0.006 7.50 - NaSO4- 3.049e-04 2.282e-04 -3.516 -3.642 -0.126 15.75 - FeSO4 2.244e-08 2.276e-08 -7.649 -7.643 0.006 18.97 - HSO4- 1.104e-08 8.942e-09 -7.957 -8.049 -0.092 40.47 - CaHSO4+ 6.946e-10 5.625e-10 -9.158 -9.250 -0.092 (0) - FeHSO4+ 3.477e-15 2.816e-15 -14.459 -14.550 -0.092 (0) - FeSO4+ 4.399e-23 3.580e-23 -22.357 -22.446 -0.090 (0) - Fe(SO4)2- 4.726e-24 3.827e-24 -23.326 -23.417 -0.092 (0) - FeHSO4+2 4.196e-30 1.804e-30 -29.377 -29.744 -0.367 (0) + SO4-2 1.062e-02 4.647e-03 -1.974 -2.333 -0.359 22.36 + CaSO4 4.335e-03 4.396e-03 -2.363 -2.357 0.006 7.50 + NaSO4- 1.049e-03 8.594e-04 -2.979 -3.066 -0.087 -7.84 + FeSO4 2.180e-08 2.210e-08 -7.662 -7.656 0.006 18.97 + HSO4- 1.058e-08 8.574e-09 -7.976 -8.067 -0.091 40.47 + CaHSO4+ 6.764e-10 5.483e-10 -9.170 -9.261 -0.091 (0) + FeHSO4+ 3.402e-15 2.757e-15 -14.468 -14.559 -0.091 (0) + FeSO4+ 4.284e-23 3.489e-23 -22.368 -22.457 -0.089 (0) + Fe(SO4)2- 4.377e-24 3.548e-24 -23.359 -23.450 -0.091 (0) + FeHSO4+2 4.107e-30 1.773e-30 -29.386 -29.751 -0.365 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.31 -4.59 -4.28 CaSO4 + Anhydrite -0.33 -4.61 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.99 -13.79 -2.80 CH4 + CH4(g) -10.98 -13.78 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.46 -3.92 FeS + FeS(ppt) -5.54 -9.45 -3.92 FeS Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O + Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O H2(g) -8.35 -11.45 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.39 -17.33 -7.94 H2S - Halite -5.41 -3.84 1.57 NaCl + H2S(g) -9.39 -17.32 -7.94 H2S + Halite -5.43 -3.86 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.69 -9.90 -2.21 FeSO4:7H2O - Mirabilite -4.92 -6.16 -1.24 Na2SO4:10H2O - O2(g) -66.58 -69.47 -2.89 O2 + Mackinawite -4.81 -9.45 -4.65 FeS + Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O + Mirabilite -4.99 -6.23 -1.24 Na2SO4:10H2O + O2(g) -66.59 -69.48 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - Thenardite -5.86 -6.16 -0.30 Na2SO4 + Sulfur -6.97 -2.08 4.88 S + Thenardite -5.92 -6.22 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1030,129 +1031,129 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 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 +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 9.631e-03 9.631e-03 +Gypsum 0.00 -4.58 -4.58 0.000e+00 8.971e-03 8.971e-03 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.534e-04 3.532e-04 - Ca 1.722e-02 1.721e-02 + C 3.468e-04 3.467e-04 + Ca 1.787e-02 1.787e-02 Cl 2.501e-02 2.500e-02 - Fe 8.704e-08 8.700e-08 + Fe 9.031e-08 9.027e-08 Na 2.501e-02 2.500e-02 - S 1.704e-02 1.704e-02 + S 1.770e-02 1.770e-02 ----------------------------Description of solution---------------------------- - pH = 7.720 Charge balance - pe = -3.567 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5286 - Density (g/cm³) = 1.00040 - Volume (L) = 1.00294 - Viscosity (mPa s) = 0.90015 + pH = 7.709 Charge balance + pe = -3.556 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5636 + Density (g/cm³) = 1.00044 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.90053 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.428e-02 - Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.504e-04 - Total CO2 (mol/kg) = 3.534e-04 + Ionic strength (mol/kgw) = 7.443e-02 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 3.437e-04 + Total CO2 (mol/kg) = 3.468e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.163e-09 + Electrical balance (eq) = -1.188e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109606e+02 - Total O = 5.554932e+01 + Total H = 1.109632e+02 + Total O = 5.555325e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.774e-07 5.309e-07 -6.169 -6.275 -0.106 -3.80 - H+ 2.273e-08 1.904e-08 -7.643 -7.720 -0.077 0.00 + OH- 6.608e-07 5.178e-07 -6.180 -6.286 -0.106 -3.80 + H+ 2.331e-08 1.952e-08 -7.632 -7.709 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 C(-4) 1.539e-14 CH4 1.539e-14 1.566e-14 -13.813 -13.805 0.007 35.46 -C(4) 3.534e-04 - HCO3- 3.115e-04 2.510e-04 -3.507 -3.600 -0.094 24.99 - CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 +C(4) 3.468e-04 + HCO3- 3.038e-04 2.448e-04 -3.517 -3.611 -0.094 24.86 + CaHCO3+ 2.166e-05 1.759e-05 -4.664 -4.755 -0.090 9.82 CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43 CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 - CO3-2 1.466e-06 6.184e-07 -5.834 -6.209 -0.375 -3.01 - FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) + NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 + CO3-2 1.395e-06 5.881e-07 -5.855 -6.231 -0.375 -2.97 + FeHCO3+ 8.619e-10 6.879e-10 -9.065 -9.162 -0.098 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) (CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87 -Ca 1.722e-02 - Ca+2 1.261e-02 5.355e-03 -1.899 -2.271 -0.372 -17.52 +Ca 1.787e-02 + Ca+2 1.326e-02 5.631e-03 -1.877 -2.249 -0.372 -17.52 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - CaHCO3+ 2.112e-05 1.715e-05 -4.675 -4.766 -0.090 9.82 + CaHCO3+ 2.166e-05 1.759e-05 -4.664 -4.755 -0.090 9.82 CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.840e-08 4.662e-08 -7.234 -7.331 -0.098 (0) - CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) + CaOH+ 5.989e-08 4.780e-08 -7.223 -7.321 -0.098 (0) + CaHSO4+ 7.499e-10 5.985e-10 -9.125 -9.223 -0.098 (0) Cl 2.501e-02 Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) - HCl 1.201e-10 1.292e-10 -9.920 -9.889 0.032 (0) - FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) - FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) - FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) -Fe(2) 8.704e-08 - Fe+2 6.146e-08 2.672e-08 -7.211 -7.573 -0.362 -21.54 + FeCl+ 9.572e-10 7.640e-10 -9.019 -9.117 -0.098 (0) + HCl 1.231e-10 1.325e-10 -9.910 -9.878 0.032 (0) + FeCl+2 1.075e-24 4.438e-25 -23.968 -24.353 -0.384 (0) + FeCl2+ 4.871e-26 3.905e-26 -25.312 -25.408 -0.096 (0) + FeCl3 7.560e-29 7.691e-29 -28.121 -28.114 0.007 (0) +Fe(2) 9.031e-08 + Fe+2 6.466e-08 2.810e-08 -7.189 -7.551 -0.362 -21.54 FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - FeCl+ 9.105e-10 7.268e-10 -9.041 -9.139 -0.098 (0) - FeHCO3+ 8.404e-10 6.709e-10 -9.075 -9.173 -0.098 (0) - FeOH+ 5.530e-10 4.433e-10 -9.257 -9.353 -0.096 (0) + FeCl+ 9.572e-10 7.640e-10 -9.019 -9.117 -0.098 (0) + FeHCO3+ 8.619e-10 6.879e-10 -9.065 -9.162 -0.098 (0) + FeOH+ 5.671e-10 4.545e-10 -9.246 -9.342 -0.096 (0) FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0) - FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) - Fe(OH)3- 4.811e-16 3.857e-16 -15.318 -15.414 -0.096 (0) + FeHSO4+ 3.742e-15 2.987e-15 -14.427 -14.525 -0.098 (0) + Fe(OH)3- 4.693e-16 3.761e-16 -15.329 -15.425 -0.096 (0) Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) - Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) -Fe(3) 3.372e-14 + Fe(HS)3- 4.802e-26 3.832e-26 -25.319 -25.417 -0.098 (0) +Fe(3) 3.381e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.051e-15 4.070e-15 -14.297 -14.390 -0.094 (0) - Fe(OH)4- 1.633e-15 1.316e-15 -14.787 -14.881 -0.094 (0) - FeOH+2 5.675e-19 2.344e-19 -18.246 -18.630 -0.384 (0) - FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) - Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) - Fe+3 3.411e-24 6.920e-25 -23.467 -24.160 -0.693 (0) - FeCl+2 9.970e-25 4.117e-25 -24.001 -24.385 -0.384 (0) - FeCl2+ 4.520e-26 3.623e-26 -25.345 -25.441 -0.096 (0) - FeCl3 7.017e-29 7.139e-29 -28.154 -28.146 0.007 (0) - FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) - Fe2(OH)2+4 5.440e-35 1.478e-36 -34.264 -35.830 -1.566 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.454 -47.901 -2.447 (0) + Fe(OH)2+ 5.180e-15 4.174e-15 -14.286 -14.379 -0.094 (0) + Fe(OH)4- 1.592e-15 1.283e-15 -14.798 -14.892 -0.094 (0) + FeOH+2 5.970e-19 2.464e-19 -18.224 -18.608 -0.384 (0) + FeSO4+ 4.754e-23 3.811e-23 -22.323 -22.419 -0.096 (0) + Fe(SO4)2- 4.866e-24 3.884e-24 -23.313 -23.411 -0.098 (0) + Fe+3 3.681e-24 7.460e-25 -23.434 -24.127 -0.693 (0) + FeCl+2 1.075e-24 4.438e-25 -23.968 -24.353 -0.384 (0) + FeCl2+ 4.871e-26 3.905e-26 -25.312 -25.408 -0.096 (0) + FeCl3 7.560e-29 7.691e-29 -28.121 -28.114 0.007 (0) + FeHSO4+2 4.909e-30 1.992e-30 -29.309 -29.701 -0.392 (0) + Fe2(OH)2+4 6.028e-35 1.634e-36 -34.220 -35.787 -1.567 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.398 -47.846 -2.448 (0) H(0) 6.862e-12 H2 3.431e-12 3.490e-12 -11.465 -11.457 0.007 28.61 Na 2.501e-02 - Na+ 2.449e-02 1.965e-02 -1.611 -1.707 -0.096 -1.15 - NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 - NaHCO3 3.170e-06 3.297e-06 -5.499 -5.482 0.017 28.00 - NaOH 1.025e-18 1.043e-18 -17.989 -17.982 0.007 (0) + Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15 + NaSO4- 1.753e-03 1.414e-03 -2.756 -2.849 -0.093 -6.75 + NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 + NaOH 9.493e-19 9.657e-19 -18.023 -18.015 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 -S(-2) 3.562e-10 - HS- 3.157e-10 2.474e-10 -9.501 -9.607 -0.106 20.83 +S(-2) 3.485e-10 + HS- 3.080e-10 2.413e-10 -9.511 -9.617 -0.106 20.83 H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27 - S-2 3.801e-15 1.570e-15 -14.420 -14.804 -0.384 (0) + S-2 3.618e-15 1.493e-15 -14.442 -14.826 -0.384 (0) Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) (H2S)2 8.789e-23 8.941e-23 -22.056 -22.049 0.007 30.09 - Fe(HS)3- 4.923e-26 3.930e-26 -25.308 -25.406 -0.098 (0) -S(6) 1.704e-02 - SO4-2 1.194e-02 4.898e-03 -1.923 -2.310 -0.387 15.70 + Fe(HS)3- 4.802e-26 3.832e-26 -25.319 -25.417 -0.098 (0) +S(6) 1.770e-02 + SO4-2 1.136e-02 4.658e-03 -1.944 -2.332 -0.387 23.18 CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - NaSO4- 5.177e-04 3.759e-04 -3.286 -3.425 -0.139 15.93 + NaSO4- 1.753e-03 1.414e-03 -2.756 -2.849 -0.093 -6.75 FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - HSO4- 1.136e-08 9.066e-09 -7.945 -8.043 -0.098 40.50 - CaHSO4+ 7.313e-10 5.837e-10 -9.136 -9.234 -0.098 (0) - FeHSO4+ 3.649e-15 2.913e-15 -14.438 -14.536 -0.098 (0) - FeSO4+ 4.636e-23 3.716e-23 -22.334 -22.430 -0.096 (0) - Fe(SO4)2- 4.988e-24 3.982e-24 -23.302 -23.400 -0.098 (0) - FeHSO4+2 4.667e-30 1.895e-30 -29.331 -29.722 -0.391 (0) + HSO4- 1.108e-08 8.842e-09 -7.956 -8.053 -0.098 40.50 + CaHSO4+ 7.499e-10 5.985e-10 -9.125 -9.223 -0.098 (0) + FeHSO4+ 3.742e-15 2.987e-15 -14.427 -14.525 -0.098 (0) + FeSO4+ 4.754e-23 3.811e-23 -22.323 -22.419 -0.096 (0) + Fe(SO4)2- 4.866e-24 3.884e-24 -23.313 -23.411 -0.098 (0) + FeHSO4+2 4.909e-30 1.992e-30 -29.309 -29.701 -0.392 (0) ------------------------------Saturation indices------------------------------- @@ -1160,7 +1161,7 @@ S(6) 1.704e-02 Anhydrite -0.30 -4.58 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -11.00 -13.81 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -1170,16 +1171,16 @@ S(6) 1.704e-02 H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.39 -17.33 -7.94 H2S - Halite -4.98 -3.41 1.57 NaCl + Halite -5.00 -3.43 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O - Mirabilite -4.49 -5.73 -1.24 Na2SO4:10H2O + Mirabilite -4.56 -5.80 -1.24 Na2SO4:10H2O O2(g) -66.57 -69.47 -2.89 O2 Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S - Thenardite -5.42 -5.72 -0.30 Na2SO4 + Thenardite -5.49 -5.79 -0.30 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex5.sel b/ex5.sel index 3dff8160..da7da55d 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 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255 - 1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130 - 1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495 - 1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331 - 1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108 - 1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000 + 1 react 1 -99 0 2 8.1702 -4.28572 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2681e-04 1.0000e+01 1.4260e-04 0.0000e+00 0.0000e+00 -2.0147 + 1 react 1 -99 0 3 7.97893 -3.96644 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9356e-03 1.0002e+01 2.3967e-03 0.0000e+00 0.0000e+00 -1.0550 + 1 react 1 -99 0 4 7.87949 -3.8118 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5572e-03 1.0005e+01 5.1073e-03 0.0000e+00 0.0000e+00 -0.6415 + 1 react 1 -99 0 5 7.72176 -3.57172 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6173e-02 1.0016e+01 1.5824e-02 0.0000e+00 0.0000e+00 -0.0254 + 1 react 1 -99 0 6 7.70948 -3.55591 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6838e-02 1.0026e+01 2.6492e-02 8.9714e-03 8.9714e-03 0.0000 diff --git a/ex6.out b/ex6.out index e0190c4d..e8ce61a7 100644 --- a/ex6.out +++ b/ex6.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -267,10 +268,10 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 +Kaolinite 0.00 5.71 5.71 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 -----------------------------Solution composition------------------------------ @@ -294,7 +295,7 @@ Kaolinite -0.00 5.71 5.71 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.359e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.403e-17 + Electrical balance (eq) = -3.402e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -331,12 +332,12 @@ Si 6.535e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -34.79 -37.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -386,7 +387,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00 K-mica 0.00 12.97 12.97 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05 -Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 -----------------------------Solution composition------------------------------ @@ -409,7 +410,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.184e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.047e-17 + Electrical balance (eq) = -2.771e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110124e+02 @@ -429,12 +430,12 @@ Al 5.799e-07 Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 -H(0) 2.557e-38 +H(0) 2.558e-38 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 2.010e-05 K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 -O(0) 5.099e-17 - O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.097e-17 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 Si 4.078e-05 H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 @@ -451,7 +452,7 @@ Si 4.078e-05 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.54 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz -0.48 -4.46 -3.98 SiO2 SiO2(a) -1.75 -4.46 -2.71 SiO2 @@ -498,9 +499,9 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 +K-feldspar -0.00 0.87 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -514,7 +515,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 7.983 Adjusted to redox equilibrium + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -524,9 +525,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.135e-17 + Electrical balance (eq) = -3.034e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -544,12 +545,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.558e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.557e-38 + H2 1.278e-38 1.278e-38 -37.893 -37.893 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 5.095e-17 - O2 2.547e-17 2.548e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.102e-17 + O2 2.551e-17 2.551e-17 -16.593 -16.593 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -564,8 +565,8 @@ Si 3.819e-04 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -34.79 -37.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 O2(g) -13.70 -16.59 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 @@ -659,8 +660,8 @@ H(0) 2.557e-38 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 K 3.025e-06 K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98 -O(0) 5.100e-17 - O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40 +O(0) 5.099e-17 + O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 Si 6.594e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 @@ -1062,7 +1063,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 @@ -1125,7 +1126,7 @@ Si 4.800e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 + Gibbsite -0.00 8.05 8.05 Al(OH)3 H2(g) -12.06 -15.16 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.34 -10.47 0.88 KAlSi3O8 @@ -1268,7 +1269,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 +Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 @@ -1294,7 +1295,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.018e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.816e-15 + Electrical balance (eq) = -3.477e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1331,7 +1332,7 @@ Si 1.920e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -11.47 -14.57 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -8.47 -7.59 0.88 KAlSi3O8 @@ -1397,7 +1398,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.571e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.305e-17 + Electrical balance (eq) = -3.344e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1603,8 +1604,8 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.714e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -6.910e-17 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 2.000e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1706,9 +1707,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.817e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -7.217e-16 + Electrical balance (eq) = -3.042e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1726,12 +1727,12 @@ Al 6.057e-07 Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0) AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86 Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51 -H(0) 4.275e-39 - H2 2.137e-39 2.137e-39 -38.670 -38.670 0.000 28.61 +H(0) 4.273e-39 + H2 2.136e-39 2.136e-39 -38.670 -38.670 0.000 28.61 K 8.000e-06 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98 -O(0) 1.825e-15 - O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40 +O(0) 1.827e-15 + O2 9.133e-16 9.133e-16 -15.039 -15.039 0.000 30.40 Si 1.661e-05 H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08 H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95 @@ -1786,7 +1787,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 -----------------------------Solution composition------------------------------ @@ -1809,9 +1810,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.778e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.356e-16 + Electrical balance (eq) = -3.041e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1851,7 +1852,7 @@ Si 3.259e-05 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -60.56 -63.45 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1888,8 +1889,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 -Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 +K-mica 0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 +Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 -----------------------------Solution composition------------------------------ @@ -1912,9 +1913,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.287e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.982e-14 + Electrical balance (eq) = 4.087e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -1933,10 +1934,10 @@ Al 3.338e-07 AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86 Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50 H(0) 1.177e-38 - H2 5.884e-39 5.884e-39 -38.230 -38.230 0.000 28.61 + H2 5.883e-39 5.884e-39 -38.230 -38.230 0.000 28.61 K 2.186e-05 K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98 -O(0) 2.408e-16 +O(0) 2.409e-16 O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 Si 6.433e-05 H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 @@ -1953,8 +1954,8 @@ Si 6.433e-05 H2(g) -35.13 -38.23 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.03 -15.92 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2 @@ -1991,7 +1992,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2015,9 +2016,9 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.327e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.049e-17 + Electrical balance (eq) = -1.175e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -2035,12 +2036,12 @@ Al 1.804e-07 Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 -H(0) 8.193e-39 +H(0) 8.192e-39 H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 -O(0) 4.968e-16 - O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40 +O(0) 4.970e-16 + O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40 Si 1.282e-04 H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 @@ -2056,7 +2057,7 @@ Si 1.282e-04 H2(g) -35.29 -38.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -1.30 -0.42 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 O2(g) -12.71 -15.60 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 @@ -2094,7 +2095,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 +K-mica -0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2118,9 +2119,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 6.706e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -4.146e-13 + Electrical balance (eq) = -2.874e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 16 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2138,7 +2139,7 @@ Al 1.175e-07 Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0) AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84 Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47 -H(0) 3.760e-15 +H(0) 3.759e-15 H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 @@ -2159,7 +2160,7 @@ Si 2.001e-04 H2(g) -11.62 -14.73 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 O2(g) -60.04 -62.93 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 @@ -2196,8 +2197,8 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06 -K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06 +K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2221,9 +2222,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.541e-16 + Electrical balance (eq) = 1.578e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 + Iterations = 17 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2241,12 +2242,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 3.149e-39 +H(0) 3.150e-39 H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 3.362e-15 - O2 1.681e-15 1.681e-15 -14.774 -14.774 0.000 30.40 +O(0) 3.361e-15 + O2 1.680e-15 1.680e-15 -14.775 -14.775 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -2261,8 +2262,8 @@ Si 3.819e-04 Gibbsite -2.00 6.05 8.05 Al(OH)3 H2(g) -35.70 -38.80 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 O2(g) -11.88 -14.77 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 @@ -2678,7 +2679,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 +Gibbsite 0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 @@ -2740,7 +2741,7 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 + Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -35.96 -39.06 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 @@ -2898,7 +2899,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 pH = 8.987 Charge balance pe = -3.532 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 3 + Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89003 @@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 -----------------------------Solution composition------------------------------ @@ -3002,7 +3003,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 ----------------------------Description of solution---------------------------- pH = 9.338 Charge balance - pe = 9.197 Adjusted to redox equilibrium + pe = -4.301 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 10 Density (g/cm³) = 0.99706 Volume (L) = 1.00297 @@ -3014,7 +3015,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3370 + Iterations = 3497 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -3032,12 +3033,12 @@ Al 9.244e-08 Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.221 -40.221 0.000 28.61 +H(0) 1.194e-13 + H2 5.971e-14 5.971e-14 -13.224 -13.224 0.000 28.61 K 8.445e-05 K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 -O(0) 2.302e-12 - O2 1.151e-12 1.151e-12 -11.939 -11.939 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.932 -65.932 0.000 30.40 Si 2.534e-04 H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 @@ -3050,12 +3051,12 @@ Si 2.534e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -37.12 -40.22 -3.10 H2 + H2(g) -10.12 -13.22 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -9.05 -11.94 -2.89 O2 + O2(g) -63.04 -65.93 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3094,7 +3095,7 @@ F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 +K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -3108,7 +3109,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 9.153 Adjusted to redox equilibrium + pe = -4.487 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -3118,7 +3119,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.220e-09 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1790 Total H = 1.110123e+02 @@ -3138,12 +3139,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.233 -40.233 0.000 28.61 +H(0) 2.228e-13 + H2 1.114e-13 1.114e-13 -12.953 -12.953 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 2.435e-12 - O2 1.217e-12 1.218e-12 -11.915 -11.915 0.000 30.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.474 -66.474 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -3156,12 +3157,12 @@ Si 3.819e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -37.13 -40.23 -3.10 H2 + H2(g) -9.85 -12.95 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.00 0.87 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.02 -11.91 -2.89 O2 + O2(g) -63.58 -66.47 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3224,7 +3225,7 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 0.99712 Volume (L) = 1.00297 Viscosity (mPa s) = 0.89020 @@ -3298,7 +3299,7 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99712 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89010 @@ -3372,7 +3373,7 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99715 Volume (L) = 1.00302 Viscosity (mPa s) = 0.89005 @@ -3555,7 +3556,7 @@ Initial solution 1. pH = 11.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 280 + Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 0.99714 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89016 @@ -3629,7 +3630,7 @@ Initial solution 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99715 Volume (L) = 1.00302 Viscosity (mPa s) = 0.89005 @@ -3703,7 +3704,7 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 189 + Specific Conductance (µS/cm, 25°C) = 190 Density (g/cm³) = 0.99712 Volume (L) = 1.00299 Viscosity (mPa s) = 0.89010 diff --git a/ex6A-B.sel b/ex6A-B.sel index dbbd6029..81e9f18a 100644 --- a/ex6A-B.sel +++ b/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 - 6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 + 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.26452 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98357 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 -0.0000 + 6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 - 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 + 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 - 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693 + 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 - 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950 - 8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000 + 8 react 1 -99 0 9 8.77515 8.985 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 + 8 react 1 -99 0 11 9.07064 8.46955 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.3958 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51486 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43824 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 diff --git a/ex7.out b/ex7.out index 95b95625..15a365e0 100644 --- a/ex7.out +++ b/ex7.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -141,10 +142,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 pH = 6.971 Charge balance pe = -1.249 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 + Specific Conductance (µS/cm, 25°C) = 458 Density (g/cm³) = 0.99738 Volume (L) = 1.00304 - Viscosity (mPa s) = 0.89254 + Viscosity (mPa s) = 0.89302 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.282e-03 Mass of water (kg) = 1.000e+00 @@ -172,7 +173,7 @@ C(4) 6.070e-03 CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43 CaHCO3+ 1.050e-04 9.632e-05 -3.979 -4.016 -0.037 9.71 CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 - CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.84 + CO3-2 2.780e-06 1.963e-06 -5.556 -5.707 -0.151 -3.73 (CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97 @@ -293,10 +294,10 @@ Reaction 1. pH = 6.832 Charge balance pe = -3.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 456 + Specific Conductance (µS/cm, 25°C) = 461 Density (g/cm³) = 0.99738 Volume (L) = 1.00306 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89305 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.352e-03 Mass of water (kg) = 1.000e+00 @@ -325,7 +326,7 @@ C(4) 6.570e-03 CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43 CaHCO3+ 1.064e-04 9.758e-05 -3.973 -4.011 -0.037 9.71 CaCO3 4.082e-06 4.089e-06 -5.389 -5.388 0.001 -14.60 - CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.84 + CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -3.72 (CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97 @@ -399,10 +400,10 @@ Reaction 1. pH = 6.729 Charge balance pe = -3.644 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 459 + Specific Conductance (µS/cm, 25°C) = 464 Density (g/cm³) = 0.99738 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89257 + Viscosity (mPa s) = 0.89307 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.421e-03 Mass of water (kg) = 1.000e+00 @@ -412,7 +413,7 @@ Reaction 1. Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 16 Total H = 1.110169e+02 Total O = 5.552286e+01 @@ -431,7 +432,7 @@ C(4) 7.070e-03 CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43 CaHCO3+ 1.077e-04 9.878e-05 -3.968 -4.005 -0.038 9.71 CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 - CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.84 + CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -3.72 (CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97 @@ -505,10 +506,10 @@ Reaction 1. pH = 6.647 Charge balance pe = -3.574 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 462 + Specific Conductance (µS/cm, 25°C) = 466 Density (g/cm³) = 0.99738 Volume (L) = 1.00313 - Viscosity (mPa s) = 0.89258 + Viscosity (mPa s) = 0.89310 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.490e-03 Mass of water (kg) = 1.000e+00 @@ -518,7 +519,7 @@ Reaction 1. Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110191e+02 Total O = 5.552386e+01 @@ -537,7 +538,7 @@ C(4) 7.570e-03 CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43 CaHCO3+ 1.090e-04 9.995e-05 -3.963 -4.000 -0.038 9.71 CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 - CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.84 + CO3-2 1.382e-06 9.714e-07 -5.860 -6.013 -0.153 -3.72 (CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87 Ca 2.502e-03 Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97 @@ -625,10 +626,10 @@ N2(g) -3.44 3.640e-04 1.000 0.000e+00 1.661e-07 1.661e-07 pH = 6.586 Charge balance pe = -3.506 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 465 + Specific Conductance (µS/cm, 25°C) = 469 Density (g/cm³) = 0.99739 Volume (L) = 1.00315 - Viscosity (mPa s) = 0.89260 + Viscosity (mPa s) = 0.89313 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.558e-03 Mass of water (kg) = 9.999e-01 @@ -657,7 +658,7 @@ C(4) 8.033e-03 CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43 CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 CaCO3 2.403e-06 2.408e-06 -5.619 -5.618 0.001 -14.60 - CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.83 + CO3-2 1.218e-06 8.551e-07 -5.914 -6.068 -0.154 -3.72 (CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87 Ca 2.502e-03 Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96 @@ -745,10 +746,10 @@ N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06 pH = 6.426 Charge balance pe = -3.321 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 475 + Specific Conductance (µS/cm, 25°C) = 479 Density (g/cm³) = 0.99742 Volume (L) = 1.00319 - Viscosity (mPa s) = 0.89266 + Viscosity (mPa s) = 0.89323 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.824e-03 Mass of water (kg) = 9.999e-01 @@ -773,11 +774,11 @@ N2(g) -3.01 9.676e-04 1.000 0.000e+00 2.584e-06 2.584e-06 C(-4) 1.483e-03 CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46 C(4) 9.737e-03 - HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.63 + HCO3- 5.436e-03 4.969e-03 -2.265 -2.304 -0.039 24.64 CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43 CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 CaCO3 1.736e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 - CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.83 + CO3-2 8.908e-07 6.220e-07 -6.050 -6.206 -0.156 -3.71 (CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87 Ca 2.502e-03 Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96 @@ -865,10 +866,10 @@ N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05 pH = 6.272 Charge balance pe = -3.139 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 496 + Specific Conductance (µS/cm, 25°C) = 498 Density (g/cm³) = 0.99747 Volume (L) = 1.00327 - Viscosity (mPa s) = 0.89277 + Viscosity (mPa s) = 0.89343 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.329e-03 Mass of water (kg) = 9.999e-01 @@ -878,7 +879,7 @@ N2(g) -2.58 2.647e-03 1.000 0.000e+00 2.014e-05 2.014e-05 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 22 Total H = 1.110207e+02 Total O = 5.553368e+01 @@ -898,7 +899,7 @@ C(4) 1.259e-02 CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 (CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87 - CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.82 + CO3-2 6.893e-07 4.766e-07 -6.162 -6.322 -0.160 -3.70 Ca 2.502e-03 Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95 CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 @@ -985,10 +986,10 @@ N2(g) -2.13 7.474e-03 1.000 0.000e+00 1.432e-04 1.432e-04 pH = 6.161 Charge balance pe = -3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 531 + Specific Conductance (µS/cm, 25°C) = 530 Density (g/cm³) = 0.99755 Volume (L) = 1.00337 - Viscosity (mPa s) = 0.89296 + Viscosity (mPa s) = 0.89375 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.168e-03 Mass of water (kg) = 9.999e-01 @@ -1018,7 +1019,7 @@ C(4) 1.653e-02 CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 (CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87 CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 - CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.80 + CO3-2 6.170e-07 4.201e-07 -6.210 -6.377 -0.167 -3.68 Ca 2.502e-03 Ca+2 2.361e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94 CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 @@ -1105,10 +1106,10 @@ N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04 pH = 6.101 Charge balance pe = -2.919 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 569 + Specific Conductance (µS/cm, 25°C) = 566 Density (g/cm³) = 0.99763 Volume (L) = 1.00348 - Viscosity (mPa s) = 0.89316 + Viscosity (mPa s) = 0.89411 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.009e-02 Mass of water (kg) = 9.999e-01 @@ -1138,7 +1139,7 @@ C(4) 2.039e-02 CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 (CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87 CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 - CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.78 + CO3-2 6.187e-07 4.145e-07 -6.209 -6.382 -0.174 -3.66 Ca 2.502e-03 Ca+2 2.346e-03 1.570e-03 -2.630 -2.804 -0.174 -17.93 CaHCO3+ 1.550e-04 1.404e-04 -3.810 -3.853 -0.043 9.72 @@ -1225,10 +1226,10 @@ N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 pH = 6.071 Charge balance pe = -2.875 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 593 + Specific Conductance (µS/cm, 25°C) = 588 Density (g/cm³) = 0.99768 Volume (L) = 1.00356 - Viscosity (mPa s) = 0.89329 + Viscosity (mPa s) = 0.89434 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.067e-02 Mass of water (kg) = 9.999e-01 @@ -1254,11 +1255,11 @@ C(-4) 9.699e-04 CH4 9.699e-04 9.723e-04 -3.013 -3.012 0.001 35.46 C(4) 2.287e-02 CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43 - HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.66 + HCO3- 8.337e-03 7.524e-03 -2.079 -2.124 -0.045 24.65 CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 (CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87 CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 - CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.76 + CO3-2 6.257e-07 4.152e-07 -6.204 -6.382 -0.178 -3.65 Ca 2.502e-03 Ca+2 2.336e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92 CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 @@ -1345,10 +1346,10 @@ N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03 pH = 6.054 Charge balance pe = -2.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 605 + Specific Conductance (µS/cm, 25°C) = 599 Density (g/cm³) = 0.99771 Volume (L) = 1.00364 - Viscosity (mPa s) = 0.89335 + Viscosity (mPa s) = 0.89445 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.097e-02 Mass of water (kg) = 9.999e-01 @@ -1374,11 +1375,11 @@ C(-4) 9.119e-04 CH4 9.119e-04 9.142e-04 -3.040 -3.039 0.001 35.46 C(4) 2.425e-02 CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43 - HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.66 + HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.65 CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 (CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87 CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 - CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.76 + CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -3.65 Ca 2.502e-03 Ca+2 2.331e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91 CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 @@ -1465,10 +1466,10 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 pH = 6.046 Charge balance pe = -2.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 610 + Specific Conductance (µS/cm, 25°C) = 605 Density (g/cm³) = 0.99772 Volume (L) = 1.00376 - Viscosity (mPa s) = 0.89338 + Viscosity (mPa s) = 0.89450 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.111e-02 Mass of water (kg) = 1.000e+00 @@ -1478,7 +1479,7 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.110450e+02 Total O = 5.556719e+01 @@ -1494,11 +1495,11 @@ C(-4) 8.824e-04 CH4 8.824e-04 8.847e-04 -3.054 -3.053 0.001 35.46 C(4) 2.493e-02 CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43 - HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.66 + HCO3- 8.779e-03 7.909e-03 -2.057 -2.102 -0.045 24.65 CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 (CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87 CaCO3 1.060e-06 1.063e-06 -5.975 -5.974 0.001 -14.60 - CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.75 + CO3-2 6.261e-07 4.125e-07 -6.203 -6.385 -0.181 -3.65 Ca 2.502e-03 Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91 CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 @@ -1585,10 +1586,10 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 pH = 6.042 Charge balance pe = -2.834 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 613 + Specific Conductance (µS/cm, 25°C) = 607 Density (g/cm³) = 0.99773 Volume (L) = 1.00396 - Viscosity (mPa s) = 0.89339 + Viscosity (mPa s) = 0.89453 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.117e-02 Mass of water (kg) = 1.000e+00 @@ -1614,11 +1615,11 @@ C(-4) 8.677e-04 CH4 8.677e-04 8.699e-04 -3.062 -3.061 0.001 35.46 C(4) 2.527e-02 CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43 - HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.66 + HCO3- 8.845e-03 7.967e-03 -2.053 -2.099 -0.045 24.65 CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 (CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87 CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 - CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.75 + CO3-2 6.254e-07 4.116e-07 -6.204 -6.385 -0.182 -3.64 Ca 2.501e-03 Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91 CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 @@ -1756,7 +1757,7 @@ Component log P P phi Initial Final Delta CH4(g) -3.26 5.527e-04 1.000 2.657e-22 5.242e-04 5.242e-04 CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04 -H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.336e-05 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 -----------------------------Solution composition------------------------------ @@ -1771,10 +1772,10 @@ N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 pH = 6.965 Charge balance pe = -3.529 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 + Specific Conductance (µS/cm, 25°C) = 458 Density (g/cm³) = 0.99734 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89303 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.285e-03 Mass of water (kg) = 1.000e+00 @@ -1782,7 +1783,7 @@ N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 Total CO2 (mol/kg) = 6.089e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.06 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110125e+02 @@ -1803,7 +1804,7 @@ C(4) 6.089e-03 CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43 CaHCO3+ 1.050e-04 9.638e-05 -3.979 -4.016 -0.037 9.71 CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 - CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.85 + CO3-2 2.745e-06 1.938e-06 -5.562 -5.713 -0.151 -3.73 (CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 @@ -1891,10 +1892,10 @@ N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 pH = 6.959 Charge balance pe = -3.560 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 + Specific Conductance (µS/cm, 25°C) = 458 Density (g/cm³) = 0.99734 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.287e-03 Mass of water (kg) = 1.000e+00 @@ -1904,7 +1905,7 @@ N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.552099e+01 @@ -1923,7 +1924,7 @@ C(4) 6.108e-03 CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43 CaHCO3+ 1.051e-04 9.643e-05 -3.979 -4.016 -0.037 9.71 CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 - CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.85 + CO3-2 2.707e-06 1.911e-06 -5.567 -5.719 -0.151 -3.73 (CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 @@ -2011,10 +2012,10 @@ N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 pH = 6.953 Charge balance pe = -3.575 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 + Specific Conductance (µS/cm, 25°C) = 459 Density (g/cm³) = 0.99734 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.290e-03 Mass of water (kg) = 1.000e+00 @@ -2024,7 +2025,7 @@ N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 28 Total H = 1.110127e+02 Total O = 5.552108e+01 @@ -2043,7 +2044,7 @@ C(4) 6.127e-03 CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43 CaHCO3+ 1.051e-04 9.647e-05 -3.978 -4.016 -0.037 9.71 CaCO3 5.334e-06 5.342e-06 -5.273 -5.272 0.001 -14.61 - CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.85 + CO3-2 2.671e-06 1.885e-06 -5.573 -5.725 -0.151 -3.73 (CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 @@ -2131,10 +2132,10 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 pH = 6.947 Charge balance pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 453 + Specific Conductance (µS/cm, 25°C) = 459 Density (g/cm³) = 0.99734 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.293e-03 Mass of water (kg) = 1.000e+00 @@ -2144,7 +2145,7 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 Pressure (atm) = 0.07 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 29 Total H = 1.110128e+02 Total O = 5.552117e+01 @@ -2163,7 +2164,7 @@ C(4) 6.145e-03 CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43 CaHCO3+ 1.052e-04 9.652e-05 -3.978 -4.015 -0.037 9.71 CaCO3 5.262e-06 5.271e-06 -5.279 -5.278 0.001 -14.61 - CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.85 + CO3-2 2.636e-06 1.860e-06 -5.579 -5.730 -0.151 -3.73 (CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 @@ -2251,10 +2252,10 @@ N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 pH = 6.923 Charge balance pe = -3.595 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 454 + Specific Conductance (µS/cm, 25°C) = 459 Density (g/cm³) = 0.99734 Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89255 + Viscosity (mPa s) = 0.89304 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.302e-03 Mass of water (kg) = 1.000e+00 @@ -2283,7 +2284,7 @@ C(4) 6.221e-03 CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43 CaHCO3+ 1.054e-04 9.670e-05 -3.977 -4.015 -0.037 9.71 CaCO3 4.996e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.85 + CO3-2 2.503e-06 1.767e-06 -5.601 -5.753 -0.151 -3.73 (CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 @@ -2371,10 +2372,10 @@ N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 pH = 6.880 Charge balance pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 455 + Specific Conductance (µS/cm, 25°C) = 460 Density (g/cm³) = 0.99734 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89256 + Viscosity (mPa s) = 0.89305 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.322e-03 Mass of water (kg) = 1.000e+00 @@ -2384,7 +2385,7 @@ N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 Pressure (atm) = 0.08 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 28 Total H = 1.110141e+02 Total O = 5.552222e+01 @@ -2403,7 +2404,7 @@ C(4) 6.371e-03 CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43 CaHCO3+ 1.058e-04 9.705e-05 -3.976 -4.013 -0.037 9.71 CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.85 + CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -3.73 (CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 @@ -2491,10 +2492,10 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 pH = 6.806 Charge balance pe = -3.538 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 456 + Specific Conductance (µS/cm, 25°C) = 461 Density (g/cm³) = 0.99735 Volume (L) = 1.00312 - Viscosity (mPa s) = 0.89257 + Viscosity (mPa s) = 0.89306 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.363e-03 Mass of water (kg) = 1.000e+00 @@ -2502,9 +2503,9 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 Total CO2 (mol/kg) = 6.674e-03 Temperature (°C) = 25.00 Pressure (atm) = 0.10 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.110159e+02 Total O = 5.552363e+01 @@ -2523,7 +2524,7 @@ C(4) 6.674e-03 CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43 CaHCO3+ 1.066e-04 9.777e-05 -3.972 -4.010 -0.037 9.71 CaCO3 3.860e-06 3.866e-06 -5.413 -5.413 0.001 -14.61 - CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.85 + CO3-2 1.939e-06 1.366e-06 -5.712 -5.864 -0.152 -3.73 (CO2)2 4.678e-08 4.685e-08 -7.330 -7.329 0.001 68.87 Ca 2.502e-03 Ca+2 2.391e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98 @@ -2611,10 +2612,10 @@ N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03 pH = 6.692 Charge balance pe = -3.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 460 + Specific Conductance (µS/cm, 25°C) = 465 Density (g/cm³) = 0.99736 Volume (L) = 1.00317 - Viscosity (mPa s) = 0.89259 + Viscosity (mPa s) = 0.89310 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.454e-03 Mass of water (kg) = 1.000e+00 @@ -2643,7 +2644,7 @@ C(4) 7.290e-03 CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43 CaHCO3+ 1.083e-04 9.933e-05 -3.965 -4.003 -0.038 9.71 CaCO3 3.009e-06 3.015e-06 -5.522 -5.521 0.001 -14.61 - CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.85 + CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -3.73 (CO2)2 8.234e-08 8.249e-08 -7.084 -7.084 0.001 68.87 Ca 2.502e-03 Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.97 @@ -2731,10 +2732,10 @@ N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 pH = 6.541 Charge balance pe = -3.311 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 468 + Specific Conductance (µS/cm, 25°C) = 473 Density (g/cm³) = 0.99738 Volume (L) = 1.00326 - Viscosity (mPa s) = 0.89263 + Viscosity (mPa s) = 0.89318 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.655e-03 Mass of water (kg) = 1.000e+00 @@ -2744,7 +2745,7 @@ N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 Pressure (atm) = 0.20 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 31 Total H = 1.110264e+02 Total O = 5.553190e+01 @@ -2763,7 +2764,7 @@ C(4) 8.490e-03 CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43 CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 - CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.84 + CO3-2 1.121e-06 7.856e-07 -5.950 -6.105 -0.155 -3.72 (CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87 Ca 2.501e-03 Ca+2 2.387e-03 1.671e-03 -2.622 -2.777 -0.155 -17.97 @@ -2851,10 +2852,10 @@ N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 pH = 6.361 Charge balance pe = -3.140 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 488 + Specific Conductance (µS/cm, 25°C) = 491 Density (g/cm³) = 0.99743 Volume (L) = 1.00344 - Viscosity (mPa s) = 0.89274 + Viscosity (mPa s) = 0.89336 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.132e-03 Mass of water (kg) = 1.000e+00 @@ -2862,9 +2863,9 @@ N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 Total CO2 (mol/kg) = 1.101e-02 Temperature (°C) = 25.00 Pressure (atm) = 0.33 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 32 Total H = 1.110406e+02 Total O = 5.554310e+01 @@ -2883,7 +2884,7 @@ C(4) 1.101e-02 CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43 CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 - CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.83 + CO3-2 8.135e-07 5.646e-07 -6.090 -6.248 -0.159 -3.71 (CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87 Ca 2.501e-03 Ca+2 2.379e-03 1.650e-03 -2.624 -2.783 -0.159 -17.96 @@ -2974,7 +2975,7 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 Specific Conductance (µS/cm, 25°C) = 531 Density (g/cm³) = 0.99754 Volume (L) = 1.00381 - Viscosity (mPa s) = 0.89296 + Viscosity (mPa s) = 0.89376 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.175e-03 Mass of water (kg) = 1.000e+00 @@ -2984,7 +2985,7 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 Pressure (atm) = 0.60 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 33 Total H = 1.110692e+02 Total O = 5.556560e+01 @@ -3004,7 +3005,7 @@ C(4) 1.614e-02 CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 (CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87 CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 - CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.80 + CO3-2 6.455e-07 4.394e-07 -6.190 -6.357 -0.167 -3.69 Ca 2.501e-03 Ca+2 2.360e-03 1.605e-03 -2.627 -2.794 -0.167 -17.94 CaHCO3+ 1.393e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 @@ -3091,10 +3092,10 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 pH = 6.021 Charge balance pe = -2.810 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 616 + Specific Conductance (µS/cm, 25°C) = 610 Density (g/cm³) = 0.99775 Volume (L) = 1.00453 - Viscosity (mPa s) = 0.89341 + Viscosity (mPa s) = 0.89456 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.126e-02 Mass of water (kg) = 1.001e+00 @@ -3102,9 +3103,9 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 Total CO2 (mol/kg) = 2.632e-02 Temperature (°C) = 25.00 Pressure (atm) = 1.13 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.206e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 35 Total H = 1.111264e+02 Total O = 5.561047e+01 @@ -3120,11 +3121,11 @@ C(-4) 8.642e-04 CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46 C(4) 2.632e-02 CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43 - HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.66 + HCO3- 8.933e-03 8.044e-03 -2.049 -2.095 -0.046 24.65 CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 (CO2)2 5.435e-06 5.449e-06 -5.265 -5.264 0.001 68.87 CaCO3 1.014e-06 1.016e-06 -5.994 -5.993 0.001 -14.60 - CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.75 + CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -3.64 Ca 2.500e-03 Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91 CaHCO3+ 1.738e-04 1.567e-04 -3.760 -3.805 -0.045 9.73 diff --git a/ex7.sel b/ex7.sel index 3e87649e..bb927faa 100644 --- a/ex7.sel +++ b/ex7.sel @@ -14,13 +14,13 @@ 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00 3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 - 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00 + 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4110e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 + 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 - 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 + 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 diff --git a/ex8.out b/ex8.out index 35e0b3f0..3ab92227 100644 --- a/ex8.out +++ b/ex8.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.326e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.946e-16 + Electrical balance (eq) = 6.944e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -184,7 +185,7 @@ Initial solution 2. pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00266 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -193,7 +194,7 @@ Initial solution 2. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.447e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.169e-16 + Electrical balance (eq) = 7.200e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -345,7 +346,7 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -356,7 +357,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 17 + Iterations = 16 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -371,7 +372,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 N(0) 1.543e-06 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 @@ -483,7 +484,7 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -509,7 +510,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 N(0) 1.111e-06 N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 @@ -621,7 +622,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -632,7 +633,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -647,7 +648,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 N(0) 7.992e-07 N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 @@ -759,7 +760,7 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -785,7 +786,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 N(0) 5.752e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 @@ -897,7 +898,7 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -908,7 +909,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -5.700e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580616e+01 @@ -923,7 +924,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 N(0) 4.140e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 @@ -1035,7 +1036,7 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1061,7 +1062,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 N(0) 2.979e-07 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 @@ -1173,7 +1174,7 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1199,7 +1200,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 N(0) 2.144e-07 N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 @@ -1311,7 +1312,7 @@ Hfo_w pH = 6.750 Charge balance pe = 13.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1337,7 +1338,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 N(0) 1.543e-07 N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 @@ -1449,7 +1450,7 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1475,7 +1476,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 N(0) 1.111e-07 N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 @@ -1587,7 +1588,7 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -1613,7 +1614,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 N(0) 7.992e-08 N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 @@ -1725,7 +1726,7 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -1751,7 +1752,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 N(0) 5.752e-08 N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 @@ -1863,7 +1864,7 @@ Hfo_w pH = 7.750 Charge balance pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -1889,7 +1890,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 N(0) 4.139e-08 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 @@ -2001,7 +2002,7 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9863 + Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 @@ -2012,7 +2013,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.580622e+01 @@ -2027,7 +2028,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 N(0) 2.979e-08 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 @@ -2173,7 +2174,7 @@ Hfo_w pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2199,10 +2200,10 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 N(0) 1.543e-06 - N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 29.29 + N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 N(3) 2.412e-13 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 N(5) 1.000e-01 @@ -2311,7 +2312,7 @@ Hfo_w pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2322,7 +2323,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -9.689e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 22 + Iterations = 23 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2337,7 +2338,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 N(0) 1.110e-06 N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 @@ -2449,7 +2450,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2460,7 +2461,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 22 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -2475,19 +2476,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 -N(0) 7.992e-07 - N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 -N(3) 3.351e-13 - NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 +N(0) 7.997e-07 + N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29 +N(3) 3.352e-13 + NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) -O(0) 1.998e-06 - O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 +O(0) 1.997e-06 + O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) @@ -2587,7 +2588,7 @@ Hfo_w pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9859 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2613,7 +2614,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 N(0) 5.751e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 @@ -2725,7 +2726,7 @@ Hfo_w pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 @@ -2751,7 +2752,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 N(0) 4.139e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 @@ -2863,7 +2864,7 @@ Hfo_w pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -2889,7 +2890,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 N(0) 2.979e-07 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 @@ -3001,7 +3002,7 @@ Hfo_w pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9860 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3025,21 +3026,21 @@ Hfo_w OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.921 -42.910 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 -N(0) 2.145e-07 - N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 -N(3) 6.471e-13 - NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 +N(0) 2.146e-07 + N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29 +N(3) 6.472e-13 + NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.978e-02 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) -O(0) 5.359e-07 - O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40 +O(0) 5.358e-07 + O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40 Zn 9.075e-05 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) @@ -3139,7 +3140,7 @@ Hfo_w pH = 6.750 Charge balance pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3165,18 +3166,18 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 -N(0) 1.545e-07 - N2 7.727e-08 7.907e-08 -7.112 -7.102 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42 +N(0) 1.546e-07 + N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29 N(3) 7.630e-13 - NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24 + NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.980e-02 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0) -O(0) 3.855e-07 +O(0) 3.854e-07 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 Zn 8.484e-05 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 @@ -3277,7 +3278,7 @@ Hfo_w pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3303,7 +3304,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 N(0) 1.110e-07 N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 @@ -3415,7 +3416,7 @@ Hfo_w pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3426,7 +3427,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.512e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 25 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3441,19 +3442,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 -N(0) 7.993e-08 - N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29 +N(0) 7.992e-08 + N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 N(3) 1.060e-12 - NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 + NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.985e-02 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) O(0) 1.998e-07 - O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40 + O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 Zn 6.248e-05 Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) @@ -3553,7 +3554,7 @@ Hfo_w pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9861 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3579,10 +3580,10 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 -N(0) 5.760e-08 - N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29 +N(0) 5.759e-08 + N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29 N(3) 1.250e-12 NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24 N(5) 1.000e-01 @@ -3591,7 +3592,7 @@ Na 9.988e-02 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0) O(0) 1.437e-07 - O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40 + O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40 Zn 4.944e-05 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) @@ -3690,8 +3691,8 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.951 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + pe = 11.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3702,7 +3703,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.080e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.580632e+01 @@ -3717,19 +3718,19 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.17 - NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 -N(0) 4.167e-08 - N2 2.083e-08 2.132e-08 -7.681 -7.671 0.010 29.29 -N(3) 1.475e-12 - NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 +N(0) 4.139e-08 + N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 +N(3) 1.473e-12 + NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0) -O(0) 1.032e-07 - O2 5.161e-08 5.281e-08 -7.287 -7.277 0.010 30.40 +O(0) 1.035e-07 + O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 Zn 3.752e-05 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) @@ -3745,7 +3746,7 @@ Zn 3.752e-05 H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.44 -56.65 1.80 NH3 + NH3(g) -58.45 -56.65 1.80 NH3 O2(g) -4.38 -7.28 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 @@ -3829,7 +3830,7 @@ Hfo_w pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9862 + Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -3840,7 +3841,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.854e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 25 + Iterations = 24 Total H = 1.110127e+02 Total O = 5.580635e+01 @@ -3855,7 +3856,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 N(0) 2.979e-08 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 @@ -3866,8 +3867,8 @@ N(5) 1.000e-01 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) -O(0) 7.448e-08 - O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.447e-08 + O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) diff --git a/ex8.sel b/ex8.sel index 133aaa03..0ddfff4f 100644 --- a/ex8.sel +++ b/ex8.sel @@ -12,16 +12,16 @@ 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 - 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 - 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 + 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 diff --git a/ex9.out b/ex9.out index 23b36fe8..431aa3d0 100644 --- a/ex9.out +++ b/ex9.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -178,7 +179,7 @@ Initial solution 1. pH = 7.000 pe = 13.629 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1190 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -187,7 +188,7 @@ Initial solution 1. Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.310e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-18 + Electrical balance (eq) = 5.948e-19 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -270,7 +271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 pH = 6.045 Charge balance pe = 14.585 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -279,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.298e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.157e-16 + Electrical balance (eq) = 8.244e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 (195 overall) Total H = 1.110124e+02 @@ -371,7 +372,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 pH = 5.807 Charge balance pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1192 + Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -380,7 +381,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.041e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.186e-16 + Electrical balance (eq) = 8.307e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -472,7 +473,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 pH = 5.522 Charge balance pe = 15.107 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1193 + Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -481,7 +482,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.670e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.113e-16 + Electrical balance (eq) = 9.165e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -573,7 +574,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 pH = 5.324 Charge balance pe = 15.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 + Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -582,7 +583,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.641e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.893e-15 + Electrical balance (eq) = 6.899e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -674,7 +675,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 pH = 5.195 Charge balance pe = 15.435 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1194 + Specific Conductance (µS/cm, 25°C) = 1193 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -775,7 +776,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 pH = 5.072 Charge balance pe = 15.557 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1195 + Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 Viscosity (mPa s) = 0.89124 @@ -784,7 +785,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.960e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.916e-15 + Electrical balance (eq) = 6.927e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -876,7 +877,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 pH = 4.976 Charge balance pe = 15.653 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1196 + Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -885,7 +886,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.244e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.904e-15 + Electrical balance (eq) = 6.924e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -977,7 +978,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 pH = 4.882 Charge balance pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 + Specific Conductance (µS/cm, 25°C) = 1195 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -986,7 +987,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.556e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.902e-15 + Electrical balance (eq) = 6.927e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1078,7 +1079,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 pH = 4.827 Charge balance pe = 15.803 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1197 + Specific Conductance (µS/cm, 25°C) = 1196 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1087,7 +1088,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.774e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.314e-14 + Electrical balance (eq) = 5.316e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1179,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 pH = 4.788 Charge balance pe = 15.842 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 + Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1188,7 +1189,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.946e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.623e-14 + Electrical balance (eq) = 5.627e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1280,7 +1281,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 pH = 4.758 Charge balance pe = 15.871 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1198 + Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 Viscosity (mPa s) = 0.89124 @@ -1289,7 +1290,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.091e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.664e-14 + Electrical balance (eq) = 5.669e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02