From bbe1a44b3908a94e4d97833daee23e65304d88fc Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Thu, 15 Nov 2012 17:13:43 +0000 Subject: [PATCH] new def removed for raw Gas Phase and Surface. Latest examples run on Parkplace git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7084 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- ex1.out | 272 +- ex10.out | 70 +- ex11.out | 41 +- ex11adv.sel | 18 +- ex11trn.sel | 186 +- ex12.out | 2 +- ex12.sel | 120 +- ex12a.out | 20 +- ex12a.sel | 160 +- ex13a.out | 41 +- ex13ac.out | 41 +- ex13b.out | 41 +- ex13c.out | 41 +- ex14.out | 505 +-- ex14.sel | 402 +- ex15.out | 6 +- ex15.sel | 16 +- ex16.out | 144 +- ex17b.out | 286 +- ex18.out | 268 +- ex19.out | 2 +- ex19b.out | 2 +- ex2.out | 4282 ++++++++++---------- ex2.sel | 102 +- ex20a.out | 70 +- ex20b.out | 10676 +++++++++++++++++++++++++------------------------- ex21.out | 141 +- ex22.out | 4234 ++++++++++---------- ex3.out | 602 +-- ex4.out | 136 +- ex5.out | 713 ++-- ex5.sel | 12 +- ex6.out | 1662 ++++---- ex6A-B.sel | 42 +- ex6C.sel | 12 +- ex7.out | 576 +-- ex7.sel | 10 +- ex8.out | 1504 +++---- ex8.sel | 52 +- ex9.out | 772 ++-- ex9.sel | 22 +- 41 files changed, 14197 insertions(+), 14107 deletions(-) diff --git a/ex1.out b/ex1.out index db48c49b..64164c89 100644 --- a/ex1.out +++ b/ex1.out @@ -111,7 +111,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g) + O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -120,26 +120,26 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 52753 - Density (g/cm3) = 1.02324 - Volume (L) = 1.01475 + Specific Conductance (uS/cm, 25 oC) = 53257 + Density (g/cm3) = 1.02327 + Volume (L) = 1.01473 Activity of water = 0.981 - Ionic strength = 6.747e-01 + Ionic strength = 6.745e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.187e-03 - Total CO2 (mol/kg) = 2.187e-03 + Total carbon (mol/kg) = 2.257e-03 + Total CO2 (mol/kg) = 2.257e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563056e+01 + Total H = 1.110149e+02 + Total O = 5.563077e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - N(-3)/N(5) 4.6752 0.2766 + N(-3)/N(5) 4.6750 0.2766 O(-2)/O(0) 12.4062 0.7339 ----------------------------Distribution of species---------------------------- @@ -147,172 +147,174 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.25 - H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + 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) 2.187e-03 - HCO3- 1.405e-03 9.485e-04 -2.852 -3.023 -0.171 26.82 - NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13 - MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 - MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09 - NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31 - CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 - CO3-2 3.550e-05 7.382e-06 -4.450 -5.132 -0.682 -0.70 - CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60 - CO2 1.122e-05 1.310e-05 -4.950 -4.883 0.067 30.26 - UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0) - UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0) - MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0) - MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0) - UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0) - FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0) - FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0) +C(4) 2.257e-03 + HCO3- 1.238e-03 8.359e-04 -2.907 -3.078 -0.170 27.87 + NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 + MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 + CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 + CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.34 + CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 + NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 + CO2 9.887e-06 1.155e-05 -5.005 -4.937 0.067 30.26 + UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) + UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) + MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) + MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) + UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) + FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) + FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) Ca 1.066e-02 - Ca+2 9.635e-03 2.409e-03 -2.016 -2.618 -0.602 -16.37 - CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 - CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 - CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60 - CaOH+ 9.403e-08 6.506e-08 -7.027 -7.187 -0.160 (0) - CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) + Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.70 + CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 + CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 + CaCO3 2.256e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 + CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) + CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.78 - MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01 - MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0) - MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0) - FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0) - FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0) - FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0) - FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0) -Fe(2) 6.467e-19 - Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -19.18 - FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0) - FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0) - FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0) - FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0) - FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) - Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0) + Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 + MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01 + MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) + MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) + FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + 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) 6.437e-19 + Fe+2 4.891e-19 1.121e-19 -18.311 -18.950 -0.640 -20.66 + FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) + FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0) + FeCO3 1.498e-20 1.749e-20 -19.825 -19.757 0.067 (0) + FeHCO3+ 1.255e-20 9.369e-21 -19.902 -20.028 -0.127 (0) + FeOH+ 8.697e-21 5.768e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.097 0.067 (0) + Fe(OH)3- 7.283e-26 4.830e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) - Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) - FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) - FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0) - FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0) - FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0) - Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0) - Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0) - FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0) - Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) - FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0) - Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) + Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.170 (0) + Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) + FeOH+2 1.481e-13 2.865e-14 -12.830 -13.543 -0.713 (0) + FeCl+2 1.519e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) + FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.431e-19 2.727e-20 -18.465 -19.564 -1.100 (0) + Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0) + FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.360e-24 2.210e-26 -23.627 -25.656 -2.029 (0) + FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + Fe3(OH)4+5 1.054e-29 7.129e-33 -28.977 -32.147 -3.170 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 K 1.058e-02 - K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.75 - KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) + K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) Mg 5.507e-02 - Mg+2 4.753e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 - MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 - MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 - MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09 - MgOH+ 1.151e-05 8.106e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 + MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.136e-04 1.343e-04 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-05 8.527e-05 -4.137 -4.069 0.067 -17.09 + MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.115e-09 4.846e-10 -8.675 -9.315 -0.640 -14.08 - MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01 - MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0) - MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99 - MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0) - MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0) - MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0) - MnOH+ 3.057e-12 2.027e-12 -11.515 -11.693 -0.178 (0) - Mn(OH)3- 4.991e-20 3.310e-20 -19.302 -19.480 -0.178 (0) - Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0) -Mn(3) 5.323e-26 - Mn+3 5.323e-26 4.231e-27 -25.274 -26.374 -1.100 (0) + Mn+2 2.127e-09 4.875e-10 -8.672 -9.312 -0.640 -15.99 + MnCl+ 1.068e-09 7.086e-10 -8.971 -9.150 -0.178 7.01 + MnCO3 2.157e-10 2.519e-10 -9.666 -9.599 0.067 (0) + MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 + MnCl2 9.449e-11 1.104e-10 -10.025 -9.957 0.067 (0) + MnHCO3+ 5.475e-11 3.631e-11 -10.262 -10.440 -0.178 (0) + MnCl3- 1.635e-11 1.085e-11 -10.786 -10.965 -0.178 (0) + MnOH+ 3.074e-12 2.039e-12 -11.512 -11.691 -0.178 (0) + Mn(OH)3- 5.020e-20 3.329e-20 -19.299 -19.478 -0.178 (0) + Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0) +Mn(3) 5.354e-26 + Mn+3 5.354e-26 4.255e-27 -25.271 -26.371 -1.100 (0) N(-3) 1.724e-06 - NH4+ 1.605e-06 9.020e-07 -5.795 -6.045 -0.250 18.47 - NH3 7.304e-08 8.531e-08 -7.136 -7.069 0.067 24.31 - NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0) + NH4+ 1.610e-06 9.049e-07 -5.793 -6.043 -0.250 18.44 + NH3 7.327e-08 8.558e-08 -7.135 -7.068 0.067 24.46 + NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0) N(5) 4.847e-06 - NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.21 - Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0) + NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.232 30.32 + Mn(NO3)2 1.344e-20 1.570e-20 -19.871 -19.804 0.067 (0) Na 4.854e-01 - Na+ 4.785e-01 3.381e-01 -0.320 -0.471 -0.151 -0.54 - NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 - NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13 - NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31 -O(0) 4.376e-04 + Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 + NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 + NaHCO3 6.168e-04 7.205e-04 -3.210 -3.142 0.067 19.41 + NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.77 + NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) +O(0) 4.377e-04 O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.437e-02 2.613e-03 -1.842 -2.583 -0.740 13.67 - MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 - NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 - CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 - KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) - NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0) - HSO4- 2.367e-09 1.531e-09 -8.626 -8.815 -0.189 35.91 - MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99 - CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) - FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0) - Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0) - FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0) - FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0) - FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0) + SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99 + MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 + CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) + NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 (0) + HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 + MnSO4 1.932e-10 2.257e-10 -9.714 -9.646 0.067 4.99 + CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) + FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) + Fe(SO4)2- 5.939e-20 4.435e-20 -19.226 -19.353 -0.127 (0) + FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 (0) + FeHSO4+2 4.039e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + FeHSO4+ 2.752e-27 2.056e-27 -26.560 -26.687 -0.127 (0) Si 7.382e-05 H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) -U(4) 1.275e-21 - U(OH)5- 1.275e-21 9.521e-22 -20.895 -21.021 -0.127 (0) - U(OH)4 2.036e-25 2.378e-25 -24.691 -24.624 0.067 (0) - U+4 0.000e+00 0.000e+00 -46.903 -48.932 -2.028 (0) -U(5) 2.001e-18 - UO2+ 2.001e-18 1.494e-18 -17.699 -17.826 -0.127 (0) + H2SiO4-2 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0) +U(4) 1.830e-21 + U(OH)5- 1.830e-21 1.367e-21 -20.738 -20.864 -0.127 (0) + U(OH)4 2.922e-25 3.413e-25 -24.534 -24.467 0.067 (0) + U+4 0.000e+00 0.000e+00 -46.746 -48.775 -2.029 (0) +U(5) 2.871e-18 + UO2+ 2.871e-18 2.144e-18 -17.542 -17.669 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0) - UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0) - UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0) - UO2OH+ 4.177e-14 3.120e-14 -13.379 -13.506 -0.127 (0) - UO2+2 3.730e-16 1.160e-16 -15.428 -15.935 -0.507 (0) - (UO2)2(OH)2+2 2.712e-21 8.437e-22 -20.567 -21.074 -0.507 (0) - (UO2)3(OH)5+ 5.457e-23 4.076e-23 -22.263 -22.390 -0.127 (0) + UO2(CO3)3-4 1.221e-08 1.143e-10 -7.913 -9.942 -2.029 (0) + UO2(CO3)2-2 2.148e-09 6.681e-10 -8.668 -9.175 -0.507 (0) + UO2CO3 1.074e-11 1.255e-11 -10.969 -10.901 0.067 (0) + UO2OH+ 5.991e-14 4.474e-14 -13.222 -13.349 -0.127 (0) + UO2+2 5.350e-16 1.664e-16 -15.272 -15.779 -0.507 (0) + (UO2)2(OH)2+2 5.579e-21 1.736e-21 -20.253 -20.761 -0.507 (0) + (UO2)3(OH)5+ 1.610e-22 1.203e-22 -21.793 -21.920 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.20 -4.24 CaSO4 - Aragonite 0.59 -7.75 -8.34 CaCO3 - Calcite 0.73 -7.75 -8.48 CaCO3 + Anhydrite -0.92 -5.20 -4.28 CaSO4 + Aragonite 0.53 -7.80 -8.34 CaCO3 + Calcite 0.68 -7.80 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.42 -4.88 -1.46 CO2 - Dolomite 2.35 -14.74 -17.09 CaMg(CO3)2 + CO2(g) -3.48 -4.94 -1.46 CO2 + Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.51 -0.92 1.58 NaCl - Hausmannite 1.56 62.59 61.03 Mn3O4 + Halite -2.48 -0.91 1.57 NaCl + Hausmannite 1.57 62.60 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 - Manganite 2.39 27.73 25.34 MnOOH - Melanterite -19.38 -21.59 -2.21 FeSO4:7H2O - NH3(g) -8.87 -7.07 1.80 NH3 + Manganite 2.40 27.74 25.34 MnOOH + Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O + NH3(g) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrolusite 6.97 48.35 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.32 -14.45 -11.13 MnCO3 + Rhodochrosite -3.37 -14.50 -11.13 MnCO3 Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O - Siderite -13.19 -24.08 -10.89 FeCO3 + Siderite -13.25 -24.14 -10.89 FeCO3 SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 - Uraninite -12.58 -16.07 -3.49 UO2 + Uraninite -12.42 -15.91 -3.49 UO2 ------------------ diff --git a/ex10.out b/ex10.out index 37913134..016097e4 100644 --- a/ex10.out +++ b/ex10.out @@ -121,14 +121,14 @@ Initial solution 1. pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 677 Density (g/cm3) = 0.99755 - Volume (L) = 1.00348 + Volume (L) = 1.00347 Activity of water = 1.000 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 9.804e-17 + Electrical balance (eq) = 8.202e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110200e+02 @@ -139,26 +139,26 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.041e-06 9.323e-07 -5.983 -6.030 -0.048 -3.99 + OH- 1.051e-06 9.415e-07 -5.978 -6.026 -0.048 -4.03 H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 0.00 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 -75.157 -75.156 0.001 32.22 C(4) 7.864e-03 - HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.68 - CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.74 + HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.70 + CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 30.26 CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 - CO3-2 4.368e-05 2.881e-05 -4.360 -4.541 -0.181 -3.70 + CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -4.08 Ca 3.932e-03 - Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.24 - CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.74 + Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 + CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 - CaOH+ 4.053e-08 3.659e-08 -7.392 -7.437 -0.044 (0) -H(0) 1.631e-27 - H2 8.157e-28 8.178e-28 -27.088 -27.087 0.001 28.61 + CaOH+ 4.076e-08 3.659e-08 -7.390 -7.437 -0.047 (0) +H(0) 1.632e-27 + H2 8.158e-28 8.178e-28 -27.088 -27.087 0.001 28.61 O(0) 1.243e-38 - O2 6.215e-39 6.231e-39 -38.207 -38.205 0.001 30.40 + O2 6.214e-39 6.230e-39 -38.207 -38.205 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -187,7 +187,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.659e-03 +Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.659e-03 CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02 -----------------------------Solution composition------------------------------ @@ -200,19 +200,19 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02 ----------------------------Description of solution---------------------------- pH = 6.059 Charge balance - pe = -0.543 Adjusted to redox equilibrium + pe = 11.993 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1702 Density (g/cm3) = 0.99887 - Volume (L) = 1.00687 + Volume (L) = 1.00686 Activity of water = 0.999 Ionic strength = 2.921e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 2.118e-02 Total CO2 (mol/kg) = 5.443e-02 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.066e-13 + Electrical balance (eq) = 1.688e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 11 + Iterations = 10 Total H = 1.110200e+02 Total O = 5.562944e+01 @@ -222,37 +222,37 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+01 9.960e+00 -3.990e-02 Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.966e-07 8.722e-07 -6.001 -6.059 -0.058 0.00 - OH- 1.357e-08 1.148e-08 -7.867 -7.940 -0.073 -3.90 + OH- 1.371e-08 1.159e-08 -7.863 -7.936 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 -C(-4) 6.051e-22 - CH4 6.051e-22 6.091e-22 -21.218 -21.215 0.003 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.503 -121.501 0.003 32.22 C(4) 5.443e-02 CO2 3.326e-02 3.348e-02 -1.478 -1.475 0.003 30.26 - HCO3- 1.989e-02 1.705e-02 -1.701 -1.768 -0.067 24.78 - CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.80 + HCO3- 1.989e-02 1.705e-02 -1.701 -1.768 -0.067 24.83 + CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CO3-2 1.698e-06 9.170e-07 -5.770 -6.038 -0.268 -3.44 + CO3-2 1.698e-06 9.170e-07 -5.770 -6.038 -0.268 -3.80 Ca 1.059e-02 - Ca+2 9.313e-03 5.031e-03 -2.031 -2.298 -0.267 -17.11 - CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.80 + Ca+2 9.313e-03 5.031e-03 -2.031 -2.298 -0.267 -17.74 + CaHCO3+ 1.272e-03 1.095e-03 -2.896 -2.961 -0.065 9.77 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 - CaOH+ 1.111e-09 9.562e-10 -8.954 -9.019 -0.065 (0) -H(0) 1.304e-14 - H2 6.520e-15 6.564e-15 -14.186 -14.183 0.003 28.61 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.018 -64.015 0.003 30.40 + CaOH+ 1.123e-09 9.562e-10 -8.949 -9.019 -0.070 (0) +H(0) 1.107e-39 + H2 5.533e-40 5.570e-40 -39.257 -39.254 0.003 28.61 +O(0) 2.664e-14 + O2 1.332e-14 1.341e-14 -13.876 -13.873 0.003 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Aragonite -0.00 -8.34 -8.34 CaCO3 + Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -18.37 -21.22 -2.84 CH4 + CH4(g) -118.66 -121.50 -2.84 CH4 CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. - H2(g) -11.08 -14.18 -3.10 H2 + H2(g) -36.15 -39.25 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -61.12 -64.02 -2.89 O2 + O2(g) -10.98 -13.87 -2.89 O2 ------------------ @@ -8413,6 +8413,6 @@ Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 ------------------------------ -End of Run after 0.69 Seconds. +End of Run after 0.75 Seconds. ------------------------------ diff --git a/ex11.out b/ex11.out index 5b5dcb54..ec8a6f88 100644 --- a/ex11.out +++ b/ex11.out @@ -57,19 +57,19 @@ Initial solution 0. CaCl2 ----------------------------Description of solution---------------------------- - pH = 6.997 Charge balance - pe = 13.630 Equilibrium with O2(g) + pH = 6.995 Charge balance + pe = 13.632 Equilibrium with O2(g) Specific Conductance (uS/cm, 25 oC) = 155 Density (g/cm3) = 0.99710 - Volume (L) = 1.00299 + Volume (L) = 1.00298 Activity of water = 1.000 Ionic strength = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.147e-20 + Total alkalinity (eq/kg) = 6.993e-20 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.685e-18 + Electrical balance (eq) = 4.519e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -80,14 +80,14 @@ Initial solution 0. CaCl2 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.052e-07 1.007e-07 -6.978 -6.997 -0.019 0.00 - OH- 1.044e-07 9.954e-08 -6.981 -7.002 -0.021 -4.07 + H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00 + OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Ca 6.000e-04 - Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -17.41 - CaOH+ 8.601e-10 8.214e-10 -9.065 -9.085 -0.020 (0) + Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10 + CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0) Cl 1.200e-03 - Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.07 + Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 O(0) 5.351e-04 @@ -114,19 +114,19 @@ Initial solution 1. Initial solution for column ----------------------------Description of solution---------------------------- - pH = 6.999 Charge balance - pe = 13.628 Equilibrium with O2(g) + pH = 6.997 Charge balance + pe = 13.630 Equilibrium with O2(g) Specific Conductance (uS/cm, 25 oC) = 146 Density (g/cm3) = 0.99711 Volume (L) = 1.00301 Activity of water = 1.000 Ionic strength = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.023e-18 + Total alkalinity (eq/kg) = -9.234e-19 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.409e-17 + Electrical balance (eq) = -9.243e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -137,17 +137,18 @@ Initial solution 1. Initial solution for column Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.040e-07 1.002e-07 -6.983 -6.999 -0.016 0.00 - OH- 1.040e-07 1.000e-07 -6.983 -7.000 -0.017 -4.08 + H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00 + OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 K 2.000e-04 - K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 8.93 + K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01 N(5) 1.200e-03 - NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.45 + NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.53 Na 1.000e-03 - Na+ 1.000e-03 9.620e-04 -3.000 -3.017 -0.017 -1.19 + Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.38 + NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0) O(0) 5.351e-04 O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40 @@ -207,6 +208,6 @@ Reading input data for simulation 3. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. ------------------------------ -End of Run after 5.42 Seconds. +End of Run after 7.73 Seconds. ------------------------------ diff --git a/ex11adv.sel b/ex11adv.sel index 0ab333e2..8ea35f7b 100644 --- a/ex11adv.sel +++ b/ex11adv.sel @@ -75,27 +75,27 @@ 74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00 75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00 76 8.0510e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00 - 77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00 - 78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00 + 77 2.1968e-14 1.2000e-03 9.6078e-05 5.5196e-04 1.9375e+00 + 78 4.1771e-16 1.2000e-03 9.1268e-06 5.9544e-04 1.9625e+00 79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00 80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00 81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00 82 4.7052e-23 1.2000e-03 6.4179e-10 6.0000e-04 2.0625e+00 - 83 8.2642e-25 1.2000e-03 5.8722e-11 6.0000e-04 2.0875e+00 + 83 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5.980321305923e-04 2.412500000000e+00 + 97 2.081138873747e-07 1.199985054462e-03 2.944235323438e-06 5.984238253946e-04 2.437500000000e+00 + 98 1.648621779638e-07 1.199988039067e-03 2.361099156253e-06 5.987370193329e-04 2.462500000000e+00 + 99 1.306040218440e-07 1.199990433149e-03 1.894222603352e-06 5.989875866874e-04 2.487500000000e+00 + 100 1.034670378514e-07 1.199992352295e-03 1.520225735430e-06 5.991881536133e-04 2.512500000000e+00 diff --git a/ex12.out b/ex12.out index 2006e3a6..7f260de0 100644 --- a/ex12.out +++ b/ex12.out @@ -53,6 +53,6 @@ Reading input data for simulation 1. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. ------------------------------ -End of Run after 1.96 Seconds. +End of Run after 2.72 Seconds. ------------------------------ diff --git a/ex12.sel b/ex12.sel index 54944850..b959e828 100644 --- a/ex12.sel +++ b/ex12.sel @@ -62,63 +62,63 @@ 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 - 0.166666 2.173421535788e+01 2.173421535523e+01 2.265784641841e+00 2.269804797032e+01 - 0.499999 1.732877881413e+01 1.732877880856e+01 6.671221183719e+00 2.011807085409e+01 - 0.833333 1.328084086748e+01 1.328084086143e+01 1.071915912763e+01 1.760856603200e+01 - 1.16667 9.764795286473e+00 9.764795281334e+00 1.423520470602e+01 1.521227157403e+01 - 1.5 6.876991640216e+00 6.876991636480e+00 1.712300835045e+01 1.296595961049e+01 - 1.83333 4.633455928133e+00 4.633455925726e+00 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------------------------- Distance 20-cell 60-cell 20-cell 60-cell - 5.0000e-01 4.3817e-06 9.0009e-08 5.0636e-04 3.9397e-05 - 1.5000e+00 1.7304e-05 1.0407e-06 5.1077e-04 5.5286e-05 - 2.5000e+00 3.5613e-05 3.2028e-06 9.0486e-05 1.4725e-05 - 3.5000e+00 4.9599e-05 5.2170e-06 -3.7312e-05 -3.8884e-06 - 4.5000e+00 5.0063e-05 5.6393e-06 -1.9794e-05 -2.5770e-06 - 5.5000e+00 3.8208e-05 4.4560e-06 -4.0684e-06 -5.0253e-07 - 6.5000e+00 2.2627e-05 2.6979e-06 -4.8926e-07 -4.8938e-08 - 7.5000e+00 1.0547e-05 1.2626e-06 -3.9174e-08 -2.7009e-09 - 8.5000e+00 3.8231e-06 2.9867e-07 -2.2318e-09 -9.0095e-11 + 5.0000e-01 4.3817e-06 9.0009e-08 5.0683e-04 3.9986e-05 + 1.5000e+00 1.7304e-05 1.0407e-06 5.1271e-04 5.7063e-05 + 2.5000e+00 3.5613e-05 3.2028e-06 9.1860e-05 1.6175e-05 + 3.5000e+00 4.9599e-05 5.2170e-06 -3.6825e-05 -3.3665e-06 + 4.5000e+00 5.0063e-05 5.6393e-06 -1.9684e-05 -2.4769e-06 + 5.5000e+00 3.8208e-05 4.4560e-06 -4.0513e-06 -4.9123e-07 + 6.5000e+00 2.2627e-05 2.6979e-06 -4.8731e-07 -4.8141e-08 + 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2.399994772822e+01 1.244614394111e-01 - 7.16667 1.720693831522e-05 1.720693847743e-05 2.399998279294e+01 8.078687428985e-02 - 7.5 5.436060934909e-06 5.436061021364e-06 2.399999456386e+01 5.153218579106e-02 1.262649985227e-06 -2.700899388607e-09 - 7.83333 1.649088195275e-06 1.649088239478e-06 2.399999835086e+01 3.231618817632e-02 - 8.16667 4.806358157844e-07 4.806358373990e-07 2.399999951933e+01 1.995341519605e-02 - 8.5 1.346685590700e-07 1.346685690939e-07 2.399999986531e+01 1.218943044883e-02 2.986653145739e-07 -9.009454514519e-11 - 8.83333 3.634651793240e-08 3.634652222929e-08 2.399999996364e+01 7.477181955867e-03 - 9.16667 9.688299803978e-09 9.688301532045e-09 2.399999999030e+01 4.798414843919e-03 - 9.5 3.521245209155e-09 3.521246234985e-09 2.399999999647e+01 3.529705336617e-03 - 9.83333 5.266729325119e-09 5.266730639245e-09 2.399999999473e+01 3.350197792357e-03 - 10.1667 1.826814042878e-08 1.826814302281e-08 2.399999998173e+01 4.187174719459e-03 - 10.5 6.734157441183e-08 6.734158042895e-08 2.399999993265e+01 6.195634766519e-03 - 10.8333 2.402572726136e-07 2.402572857970e-07 2.399999975973e+01 9.768547401637e-03 - 11.1667 8.242629300769e-07 8.242629573832e-07 2.399999917571e+01 1.557488011882e-02 - 11.5 2.716856871595e-06 2.716856925550e-06 2.399999728310e+01 2.462240289906e-02 - 11.8333 8.598766106045e-06 8.598766208127e-06 2.399999140117e+01 3.834130428025e-02 - 12.1667 2.611765408526e-05 2.611765427051e-05 2.399997388225e+01 5.868256892109e-02 - 12.5 7.608821445992e-05 7.608821478268e-05 2.399992391165e+01 8.822180939210e-02 - 12.8333 2.124903882618e-04 2.124903888018e-04 2.399978750941e+01 1.302549940497e-01 - 13.1667 5.685276979853e-04 5.685276988521e-04 2.399943147201e+01 1.888677435760e-01 - 13.5 1.456485427866e-03 1.456485429197e-03 2.399854351416e+01 2.689553860820e-01 - 13.8333 3.570725867122e-03 3.570725869063e-03 2.399642927355e+01 3.761678784769e-01 - 14.1667 8.372605102191e-03 8.372605104830e-03 2.399162739410e+01 5.167533414733e-01 - 14.5 1.876649314861e-02 1.876649315182e-02 2.398123350579e+01 6.972776485204e-01 - 14.8333 4.018818934234e-02 4.018818934538e-02 2.395981180926e+01 9.242063091066e-01 - 15.1667 8.218523044497e-02 8.218523044567e-02 2.391781476775e+01 1.203349228728e+00 - 15.5 1.604251797020e-01 1.604251796952e-01 2.383957481803e+01 1.539188295218e+00 - 15.8333 2.987842293055e-01 2.987842292804e-01 2.370121576792e+01 1.934130436525e+00 - 16.1667 5.307560799548e-01 5.307560798914e-01 2.346924391675e+01 2.387751903538e+00 - 16.5 8.989923689458e-01 8.989923688104e-01 2.310100762727e+01 2.896119155485e+00 - 16.8333 1.451577886835e+00 1.451577886579e+00 2.254842210900e+01 3.451283515301e+00 - 17.1667 2.233968006579e+00 2.233968006143e+00 2.176603198905e+01 4.041046701768e+00 - 17.5 3.276605594066e+00 3.276605593394e+00 2.072339440162e+01 4.649079665424e+00 - 17.8333 4.580028376255e+00 4.580028375326e+00 1.941997161977e+01 5.255447192234e+00 - 18.1667 6.101260773083e+00 6.101260771944e+00 1.789873922356e+01 5.837547513109e+00 - 18.5 7.746551133353e+00 7.746551132136e+00 1.625344886408e+01 6.371424480893e+00 - 18.8333 9.375127722697e+00 9.375127721595e+00 1.462487227558e+01 6.833356874057e+00 - 19.1667 1.081617088116e+01 1.081617088034e+01 1.318382911786e+01 7.201583440716e+00 - 19.5 1.189712387179e+01 1.189712387132e+01 1.210287612775e+01 7.457991576070e+00 - 19.8333 1.247719247117e+01 1.247719247095e+01 1.152280752863e+01 7.589588377757e+00 + 0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136454e+00 2.269804666230e+01 + 0.5 1.732877230198e+01 1.732818349805e+01 6.671816494272e+00 2.011806700217e+01 9.000887544325e-08 3.998622946740e-05 + 0.833333 1.328083118787e+01 1.327977600372e+01 1.072022398539e+01 1.760855984592e+01 + 1.16667 9.764783869793e+00 9.763295612528e+00 1.423670437488e+01 1.521226338234e+01 + 1.5 6.876979954453e+00 6.875203671250e+00 1.712479631573e+01 1.296594983166e+01 1.040652503771e-06 5.706265747057e-05 + 1.83333 4.633445178532e+00 4.631592230606e+00 1.936840775691e+01 1.089878644678e+01 + 2.16667 2.983957613764e+00 2.982233846694e+00 2.101776614197e+01 9.031332911127e+00 + 2.5 1.835670035272e+00 1.834219344965e+00 2.216578064517e+01 7.375218041904e+00 3.202792317095e-06 1.617537640468e-05 + 2.83333 1.078309641703e+00 1.077193213963e+00 2.292280677774e+01 5.933464823754e+00 + 3.16667 6.047271172834e-01 6.039348411755e-01 2.339606515204e+01 4.701369003147e+00 + 3.5 3.237687663205e-01 3.232468743552e-01 2.367675312023e+01 3.667790507022e+00 5.217031898449e-06 -3.366526082222e-06 + 3.83333 1.655091653734e-01 1.651883636707e-01 2.383481163211e+01 2.816693051599e+00 + 4.16667 8.080184009388e-02 8.061704167871e-02 2.391938295510e+01 2.128765894909e+00 + 4.5 3.768529738011e-02 3.758518697206e-02 2.396241481061e+01 1.582979760722e+00 5.639342374337e-06 -2.476867162061e-06 + 4.83333 1.679748179371e-02 1.674633341452e-02 2.398325366481e+01 1.157961083142e+00 + 5.16667 7.158658672534e-03 7.133952388493e-03 2.399286604633e+01 8.331082803343e-01 + 5.5 2.918406916536e-03 2.907101076095e-03 2.399709289802e+01 5.894142528778e-01 4.455972090610e-06 -4.912290737113e-07 + 5.83333 1.138704483513e-03 1.133794317456e-03 2.399886620505e+01 4.099953343101e-01 + 6.16667 4.254614091982e-04 4.234343197647e-04 2.399957656525e+01 2.803548753962e-01 + 6.5 1.523110828883e-04 1.515144734531e-04 2.399984848524e+01 1.884278508342e-01 2.697942284683e-06 -4.814123622781e-08 + 6.83333 5.227158933236e-05 5.197321094024e-05 2.399994802660e+01 1.244614394092e-01 + 7.16667 1.720693831522e-05 1.710029247319e-05 2.399998289958e+01 8.078687428779e-02 + 7.5 5.436060934909e-06 5.399649329740e-06 2.399999460027e+01 5.153218578890e-02 1.262649987387e-06 -2.664487696983e-09 + 7.83333 1.649088195275e-06 1.637200838983e-06 2.399999836275e+01 3.231618817415e-02 + 8.16667 4.806358157844e-07 4.769214582981e-07 2.399999952305e+01 1.995341519396e-02 + 8.5 1.346685590700e-07 1.335566666644e-07 2.399999986642e+01 1.218943044689e-02 2.986653165130e-07 -8.898264271568e-11 + 8.83333 3.634651793240e-08 3.602678686559e-08 2.399999996396e+01 7.477181954097e-03 + 9.16667 9.688299803978e-09 9.597459443197e-09 2.399999999040e+01 4.798414842272e-03 + 9.5 3.521245209155e-09 3.486097589011e-09 2.399999999651e+01 3.529705335038e-03 + 9.83333 5.266729325119e-09 5.215571061578e-09 2.399999999478e+01 3.350197790832e-03 + 10.1667 1.826814042878e-08 1.810189319862e-08 2.399999998189e+01 4.187174718005e-03 + 10.5 6.734157441183e-08 6.676538861848e-08 2.399999993323e+01 6.195634765136e-03 + 10.8333 2.402572726136e-07 2.383277268952e-07 2.399999976166e+01 9.768547400294e-03 + 11.1667 8.242629300769e-07 8.180678854826e-07 2.399999918191e+01 1.557488011749e-02 + 11.5 2.716856871595e-06 2.697812005999e-06 2.399999730215e+01 2.462240289774e-02 + 11.8333 8.598766106045e-06 8.542754913791e-06 2.399999145719e+01 3.834130427899e-02 + 12.1667 2.611765408526e-05 2.596020313725e-05 2.399997403971e+01 5.868256891991e-02 + 12.5 7.608821445992e-05 7.566556896872e-05 2.399992433429e+01 8.822180939102e-02 + 12.8333 2.124903882618e-04 2.114081363374e-04 2.399978859166e+01 1.302549940487e-01 + 13.1667 5.685276979853e-04 5.658869115669e-04 2.399943411280e+01 1.888677435751e-01 + 13.5 1.456485427866e-03 1.450352183380e-03 2.399854964740e+01 2.689553860812e-01 + 13.8333 3.570725867122e-03 3.557184499311e-03 2.399644281492e+01 3.761678784761e-01 + 14.1667 8.372605102191e-03 8.344221149602e-03 2.399165577806e+01 5.167533414725e-01 + 14.5 1.876649314861e-02 1.871009046794e-02 2.398128990847e+01 6.972776485195e-01 + 14.8333 4.018818934234e-02 4.008209924102e-02 2.395991789936e+01 9.242063091054e-01 + 15.1667 8.218523044497e-02 8.199665482203e-02 2.391800334337e+01 1.203349228726e+00 + 15.5 1.604251797020e-01 1.601089608817e-01 2.383989103684e+01 1.539188295216e+00 + 15.8333 2.987842293055e-01 2.982848391674e-01 2.370171515802e+01 1.934130436523e+00 + 16.1667 5.307560799548e-01 5.300144684538e-01 2.346998552818e+01 2.387751903536e+00 + 16.5 8.989923689458e-01 8.979578317650e-01 2.310204216431e+01 2.896119155482e+00 + 16.8333 1.451577886835e+00 1.450222207339e+00 2.254977778824e+01 3.451283515299e+00 + 17.1667 2.233968006579e+00 2.232295880160e+00 2.176770411505e+01 4.041046701767e+00 + 17.5 3.276605594066e+00 3.274654206808e+00 2.072534578822e+01 4.649079665424e+00 + 17.8333 4.580028376255e+00 4.577852592580e+00 1.942214740255e+01 5.255447192236e+00 + 18.1667 6.101260773083e+00 6.098908811257e+00 1.790109118429e+01 5.837547513114e+00 + 18.5 7.746551133353e+00 7.744044346443e+00 1.625595564983e+01 6.371424480901e+00 + 18.8333 9.375127722697e+00 9.372459479177e+00 1.462754051806e+01 6.833356874068e+00 + 19.1667 1.081617088116e+01 1.081332896011e+01 1.318667103815e+01 7.201583440728e+00 + 19.5 1.189712387179e+01 1.189412326746e+01 1.210587673167e+01 7.457991576082e+00 + 19.8333 1.247719247117e+01 1.247409469918e+01 1.152590530045e+01 7.589588377770e+00 dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na -99 25.000 0.0000e+00 0.0000e+00 0.0000e+00 diff --git a/ex13a.out b/ex13a.out index cfaafb85..b68e6472 100644 --- a/ex13a.out +++ b/ex13a.out @@ -60,7 +60,7 @@ Initial solution 0. Activity of water = 1.000 Ionic strength = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.099e-10 + Total alkalinity (eq/kg) = 1.549e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -75,17 +75,18 @@ Initial solution 0. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 - Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 - NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.46 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54 Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -95,7 +96,7 @@ O(0) 5.110e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.62 -6.04 1.58 NaCl + Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -144,11 +145,11 @@ Initial solution 1. Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -159,15 +160,15 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -229,13 +230,13 @@ X 1.000e-03 mol Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -244,22 +245,22 @@ X 1.000e-03 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 18.02 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N(3) 2.120e-16 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -330,6 +331,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -end END ------------------------------ -End of Run after 0.27 Seconds. +End of Run after 0.47 Seconds. ------------------------------ diff --git a/ex13ac.out b/ex13ac.out index 879f168e..5e59ee7d 100644 --- a/ex13ac.out +++ b/ex13ac.out @@ -60,7 +60,7 @@ Initial solution 0. Activity of water = 1.000 Ionic strength = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.099e-10 + Total alkalinity (eq/kg) = 1.549e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -75,17 +75,18 @@ Initial solution 0. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 - Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 - NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.46 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54 Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -95,7 +96,7 @@ O(0) 5.110e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.62 -6.04 1.58 NaCl + Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -144,11 +145,11 @@ Initial solution 1. Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -159,15 +160,15 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -229,13 +230,13 @@ X 1.000e-03 mol Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -244,22 +245,22 @@ X 1.000e-03 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 18.02 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N(3) 2.120e-16 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -841,6 +842,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -end END ------------------------------ -End of Run after 0.75 Seconds. +End of Run after 1.17 Seconds. ------------------------------ diff --git a/ex13b.out b/ex13b.out index e5836ddd..56cac263 100644 --- a/ex13b.out +++ b/ex13b.out @@ -60,7 +60,7 @@ Initial solution 0. Activity of water = 1.000 Ionic strength = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.099e-10 + Total alkalinity (eq/kg) = 1.549e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -75,17 +75,18 @@ Initial solution 0. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 - Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 - NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.46 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54 Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -95,7 +96,7 @@ O(0) 5.110e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.62 -6.04 1.58 NaCl + Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -144,11 +145,11 @@ Initial solution 1. Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -159,15 +160,15 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -229,13 +230,13 @@ X 1.000e-03 mol Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -244,22 +245,22 @@ X 1.000e-03 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 18.02 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N(3) 2.120e-16 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -450,6 +451,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -end END ------------------------------ -End of Run after 0.26 Seconds. +End of Run after 0.39 Seconds. ------------------------------ diff --git a/ex13c.out b/ex13c.out index 01b5a58f..5d2a84f1 100644 --- a/ex13c.out +++ b/ex13c.out @@ -60,7 +60,7 @@ Initial solution 0. Activity of water = 1.000 Ionic strength = 1.500e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.099e-10 + Total alkalinity (eq/kg) = 1.549e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -75,17 +75,18 @@ Initial solution 0. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.047e-07 1.002e-07 -6.980 -6.999 -0.019 -4.07 + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 - Cl- 1.000e-03 9.575e-04 -3.000 -3.019 -0.019 18.07 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 N(5) 1.000e-03 - NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.46 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.54 Na 1.000e-03 - Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.19 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -95,7 +96,7 @@ O(0) 5.110e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.62 -6.04 1.58 NaCl + Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -144,11 +145,11 @@ Initial solution 1. Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -159,15 +160,15 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -229,13 +230,13 @@ X 1.000e-03 mol Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.186e-10 + Total alkalinity (eq/kg) = 1.450e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.186e-10 + Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 0 + Iterations = 5 Total H = 1.110124e+02 Total O = 5.550973e+01 @@ -244,22 +245,22 @@ X 1.000e-03 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 K 1.000e-03 - K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 8.93 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 18.02 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.31 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.46 N(0) 1.351e-19 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N(3) 2.120e-16 NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 N(5) 1.000e-03 - NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.45 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.53 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 @@ -770,6 +771,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -end END ------------------------------ -End of Run after 0.51 Seconds. +End of Run after 0.69 Seconds. ------------------------------ diff --git a/ex14.out b/ex14.out index 235c2fa2..feb3faea 100644 --- a/ex14.out +++ b/ex14.out @@ -87,20 +87,20 @@ Initial solution 1. Brine pH = 5.713 pe = 14.962 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 465916 - Density (g/cm3) = 1.21325 - Volume (L) = 1.14026 + Specific Conductance (uS/cm, 25 oC) = 485621 + Density (g/cm3) = 1.21497 + Volume (L) = 1.13864 Activity of water = 0.785 Ionic strength = 7.268e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.831e-03 + Total alkalinity (eq/kg) = 3.842e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.091e-14 + Electrical balance (eq) = -2.531e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110163e+02 - Total O = 5.553696e+01 + Total O = 5.553698e+01 ----------------------------Distribution of species---------------------------- @@ -108,78 +108,79 @@ Initial solution 1. Brine Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 - OH- 8.790e-09 4.061e-09 -8.056 -8.391 -0.335 10.16 + OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) - H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) - HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) - AsO4-3 2.778e-21 1.270e-14 -20.556 -13.896 6.660 (0) + H3AsO4 8.667e-12 4.621e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.521e-12 7.775e-09 -11.070 -8.109 2.960 (0) + AsO4-3 2.775e-21 1.270e-14 -20.557 -13.896 6.661 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.682 -143.956 0.727 32.22 + CH4 0.000e+00 0.000e+00 -144.725 -143.999 0.727 32.22 C(4) 3.960e-03 - CaHCO3+ 1.865e-03 1.130e-03 -2.729 -2.947 -0.218 12.19 - MgHCO3+ 1.527e-03 7.605e-04 -2.816 -3.119 -0.303 7.99 - NaHCO3 2.206e-04 1.176e-03 -3.656 -2.930 0.727 29.13 - HCO3- 2.156e-04 1.247e-04 -3.666 -3.904 -0.238 43.14 - CO2 1.298e-04 6.918e-04 -3.887 -3.160 0.727 30.26 - NaCO3- 9.171e-07 5.304e-07 -6.038 -6.275 -0.238 36.72 - CaCO3 6.758e-07 3.602e-06 -6.170 -5.443 0.727 -14.60 - MgCO3 2.818e-07 1.502e-06 -6.550 -5.823 0.727 -17.09 - CO3-2 2.698e-08 3.019e-09 -7.569 -8.520 -0.951 9.35 + CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 + MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 + NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 + HCO3- 1.953e-04 1.129e-04 -3.709 -3.947 -0.238 54.45 + CO2 1.175e-04 6.266e-04 -3.930 -3.203 0.727 30.26 + CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 + MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 + NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 + CO3-2 2.444e-08 2.735e-09 -7.612 -8.563 -0.951 17.09 Ca 4.655e-01 - Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.71 - CaHCO3+ 1.865e-03 1.130e-03 -2.729 -2.947 -0.218 12.19 - CaSO4 7.538e-04 4.018e-03 -3.123 -2.396 0.727 7.50 - CaCO3 6.758e-07 3.602e-06 -6.170 -5.443 0.727 -14.60 - CaOH+ 7.885e-08 4.776e-08 -7.103 -7.321 -0.218 (0) - CaHSO4+ 9.307e-09 5.115e-08 -8.031 -7.291 0.740 (0) + Ca+2 4.631e-01 7.107e-01 -0.334 -0.148 0.186 -13.79 + CaHCO3+ 1.691e-03 1.024e-03 -2.772 -2.990 -0.218 10.08 + CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50 + CaCO3 6.125e-07 3.265e-06 -6.213 -5.486 0.727 -14.60 + CaOH+ 8.695e-09 4.779e-08 -8.061 -7.321 0.740 (0) + CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0) Cl 6.642e+00 - Cl- 6.642e+00 3.944e+00 0.822 0.596 -0.226 20.26 + Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 Mg 1.609e-01 - Mg+2 1.586e-01 5.214e-01 -0.800 -0.283 0.517 -17.36 - MgHCO3+ 1.527e-03 7.605e-04 -2.816 -3.119 -0.303 7.99 - MgSO4 7.295e-04 3.888e-03 -3.137 -2.410 0.727 5.84 - MgOH+ 1.225e-06 7.670e-07 -5.912 -6.115 -0.204 (0) - MgCO3 2.818e-07 1.502e-06 -6.550 -5.823 0.727 -17.09 + Mg+2 1.588e-01 5.221e-01 -0.799 -0.282 0.517 -17.22 + MgHCO3+ 1.385e-03 6.898e-04 -2.859 -3.161 -0.303 6.01 + MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 + MgOH+ 1.227e-06 7.680e-07 -5.911 -6.115 -0.204 (0) + MgCO3 2.556e-07 1.363e-06 -6.592 -5.866 0.727 -17.09 Na 5.402e+00 - Na+ 5.399e+00 9.434e+00 0.732 0.975 0.242 2.07 - NaSO4- 2.601e-03 1.504e-03 -2.585 -2.823 -0.238 63.64 - NaHCO3 2.206e-04 1.176e-03 -3.656 -2.930 0.727 29.13 - NaCO3- 9.171e-07 5.304e-07 -6.038 -6.275 -0.238 36.72 -O(0) 9.590e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77 + NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57 + NaHCO3 5.704e-04 3.041e-03 -3.244 -2.517 0.727 19.41 + NaCO3- 2.264e-07 1.310e-07 -6.645 -6.883 -0.238 20.09 + NaOH 8.247e-19 4.397e-18 -18.084 -17.357 0.727 (0) +O(0) 9.589e-05 + O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.034 -140.307 0.727 37.16 - HS- 0.000e+00 0.000e+00 -141.200 -141.535 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -147.727 -148.740 -1.013 (0) + H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16 + HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) S(6) 4.725e-03 - NaSO4- 2.601e-03 1.504e-03 -2.585 -2.823 -0.238 63.64 - CaSO4 7.538e-04 4.018e-03 -3.123 -2.396 0.727 7.50 - MgSO4 7.295e-04 3.888e-03 -3.137 -2.410 0.727 5.84 - SO4-2 6.407e-04 3.182e-05 -3.193 -4.497 -1.304 13.21 - HSO4- 1.130e-08 5.990e-09 -7.947 -8.223 -0.276 37.68 - CaHSO4+ 9.307e-09 5.115e-08 -8.031 -7.291 0.740 (0) + NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 42.57 + CaSO4 7.014e-04 3.739e-03 -3.154 -2.427 0.727 7.50 + MgSO4 6.792e-04 3.621e-03 -3.168 -2.441 0.727 5.84 + SO4-2 5.958e-04 2.959e-05 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 8.659e-09 4.759e-08 -8.063 -7.322 0.740 (0) + HSO4- 1.013e-09 5.570e-09 -8.994 -8.254 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.40 -4.65 -4.24 CaSO4 - Aragonite -0.33 -8.67 -8.34 CaCO3 - Calcite -0.19 -8.67 -8.48 CaCO3 - CH4(g) -141.11 -143.96 -2.84 CH4 - CO2(g) -1.70 -3.16 -1.46 CO2 - Dolomite -0.38 -17.47 -17.09 CaMg(CO3)2 - Gypsum -0.28 -4.86 -4.58 CaSO4:2H2O + Anhydrite -0.40 -4.68 -4.28 CaSO4 + Aragonite -0.38 -8.71 -8.34 CaCO3 + Calcite -0.23 -8.71 -8.48 CaCO3 + CH4(g) -141.16 -144.00 -2.84 CH4 + CO2(g) -1.74 -3.20 -1.46 CO2 + Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.26 -147.25 -7.99 H2S - Halite -0.01 1.57 1.58 NaCl + H2S(g) -139.29 -147.28 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Sulfur -103.84 -98.96 4.88 S + Sulfur -103.87 -98.99 4.88 S ------------------ @@ -217,118 +218,119 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.022e-01 2.166e-03 -Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.106e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.984e-03 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.016e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles As 2.500e-08 2.500e-08 - C 4.005e-03 4.005e-03 - Ca 4.644e-01 4.644e-01 + C 4.008e-03 4.008e-03 + Ca 4.645e-01 4.645e-01 Cl 6.642e+00 6.642e+00 - Mg 1.620e-01 1.620e-01 + Mg 1.619e-01 1.619e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- - pH = 5.894 Charge balance - pe = 14.781 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 465899 - Density (g/cm3) = 1.21324 - Volume (L) = 1.14025 + pH = 5.936 Charge balance + pe = 14.739 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 485604 + Density (g/cm3) = 1.21496 + Volume (L) = 1.13864 Activity of water = 0.785 Ionic strength = 7.268e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.921e-03 - Total CO2 (mol/kg) = 4.005e-03 + Total alkalinity (eq/kg) = 3.939e-03 + Total CO2 (mol/kg) = 4.008e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.584e-13 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -2.553e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 Total H = 1.110163e+02 - Total O = 5.553710e+01 + Total O = 5.553712e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.817e-06 1.277e-06 -5.741 -5.894 -0.153 0.00 - OH- 1.333e-08 6.158e-09 -7.875 -8.211 -0.335 10.16 + H+ 1.651e-06 1.160e-06 -5.782 -5.936 -0.153 0.00 + OH- 1.482e-08 6.848e-09 -7.829 -8.164 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) - HAsO4-2 1.293e-11 1.179e-08 -10.889 -7.929 2.960 (0) - H3AsO4 5.714e-12 3.046e-11 -11.243 -10.516 0.727 (0) - AsO4-3 6.388e-21 2.920e-14 -20.195 -13.535 6.660 (0) + HAsO4-2 1.423e-11 1.298e-08 -10.847 -7.887 2.960 (0) + H3AsO4 5.190e-12 2.767e-11 -11.285 -10.558 0.727 (0) + AsO4-3 7.735e-21 3.540e-14 -20.112 -13.451 6.660 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.854 -144.127 0.727 32.22 -C(4) 4.005e-03 - CaHCO3+ 1.900e-03 1.151e-03 -2.721 -2.939 -0.218 12.19 - MgHCO3+ 1.569e-03 7.817e-04 -2.804 -3.107 -0.303 7.99 - NaHCO3 2.253e-04 1.201e-03 -3.647 -2.920 0.727 29.13 - HCO3- 2.201e-04 1.273e-04 -3.657 -3.895 -0.238 43.14 - CO2 8.738e-05 4.658e-04 -4.059 -3.332 0.727 30.26 - NaCO3- 1.420e-06 8.213e-07 -5.848 -6.085 -0.238 36.72 + CH4 0.000e+00 0.000e+00 -144.938 -144.211 0.727 32.22 +C(4) 4.008e-03 + CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 + MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 + NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 + HCO3- 1.997e-04 1.155e-04 -3.700 -3.937 -0.238 54.45 + CO2 7.201e-05 3.839e-04 -4.143 -3.416 0.727 30.26 CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 - MgCO3 4.393e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 - CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 9.35 -Ca 4.644e-01 - Ca+2 4.618e-01 7.085e-01 -0.336 -0.150 0.186 -13.71 - CaHCO3+ 1.900e-03 1.151e-03 -2.721 -2.939 -0.218 12.19 - CaSO4 7.515e-04 4.006e-03 -3.124 -2.397 0.727 7.50 + MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 + NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09 + CO3-2 4.175e-08 4.671e-09 -7.379 -8.331 -0.951 17.09 +Ca 4.645e-01 + Ca+2 4.621e-01 7.091e-01 -0.335 -0.149 0.186 -13.79 + CaHCO3+ 1.726e-03 1.045e-03 -2.763 -2.981 -0.218 10.08 + CaSO4 6.995e-04 3.729e-03 -3.155 -2.428 0.727 7.50 CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 - CaOH+ 1.193e-07 7.225e-08 -6.923 -7.141 -0.218 (0) - CaHSO4+ 6.118e-09 3.362e-08 -8.213 -7.473 0.740 (0) + CaOH+ 1.449e-08 7.962e-08 -7.839 -7.099 0.740 (0) + CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) Cl 6.642e+00 - Cl- 6.642e+00 3.944e+00 0.822 0.596 -0.226 20.26 + Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 -Mg 1.620e-01 - Mg+2 1.597e-01 5.248e-01 -0.797 -0.280 0.517 -17.36 - MgHCO3+ 1.569e-03 7.817e-04 -2.804 -3.107 -0.303 7.99 - MgSO4 7.338e-04 3.912e-03 -3.134 -2.408 0.727 5.84 - MgOH+ 1.871e-06 1.171e-06 -5.728 -5.931 -0.204 (0) - MgCO3 4.393e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 +Mg 1.619e-01 + Mg+2 1.598e-01 5.253e-01 -0.796 -0.280 0.517 -17.22 + MgHCO3+ 1.425e-03 7.100e-04 -2.846 -3.149 -0.303 6.01 + MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84 + MgOH+ 2.062e-06 1.290e-06 -5.686 -5.889 -0.204 (0) + MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 Na 5.402e+00 - Na+ 5.399e+00 9.434e+00 0.732 0.975 0.242 2.07 - NaSO4- 2.599e-03 1.503e-03 -2.585 -2.823 -0.238 63.64 - NaHCO3 2.253e-04 1.201e-03 -3.647 -2.920 0.727 29.13 - NaCO3- 1.420e-06 8.213e-07 -5.848 -6.085 -0.238 36.72 -O(0) 9.590e-05 - O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.77 + NaSO4- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 + NaHCO3 5.835e-04 3.111e-03 -3.234 -2.507 0.727 19.41 + NaCO3- 3.868e-07 2.237e-07 -6.413 -6.650 -0.238 20.09 + NaOH 1.377e-18 7.341e-18 -17.861 -17.134 0.727 (0) +O(0) 9.589e-05 + O2 4.794e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -141.381 -141.717 -0.335 23.12 - H2S 0.000e+00 0.000e+00 -141.396 -140.669 0.727 37.16 - S-2 0.000e+00 0.000e+00 -147.727 -148.741 -1.013 (0) + HS- 0.000e+00 0.000e+00 -141.455 -141.790 -0.335 23.12 + H2S 0.000e+00 0.000e+00 -141.511 -140.784 0.727 37.16 + S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) S(6) 4.725e-03 - NaSO4- 2.599e-03 1.503e-03 -2.585 -2.823 -0.238 63.64 - CaSO4 7.515e-04 4.006e-03 -3.124 -2.397 0.727 7.50 - MgSO4 7.338e-04 3.912e-03 -3.134 -2.408 0.727 5.84 - SO4-2 6.402e-04 3.180e-05 -3.194 -4.498 -1.304 13.21 - HSO4- 7.449e-09 3.947e-09 -8.128 -8.404 -0.276 37.68 - CaHSO4+ 6.118e-09 3.362e-08 -8.213 -7.473 0.740 (0) + NaSO4- 2.747e-03 1.589e-03 -2.561 -2.799 -0.238 42.57 + CaSO4 6.995e-04 3.729e-03 -3.155 -2.428 0.727 7.50 + MgSO4 6.830e-04 3.641e-03 -3.166 -2.439 0.727 5.84 + SO4-2 5.955e-04 2.957e-05 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 5.172e-09 2.842e-08 -8.286 -7.546 0.740 (0) + HSO4- 6.066e-10 3.334e-09 -9.217 -8.477 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.41 -4.65 -4.24 CaSO4 + Anhydrite -0.40 -4.68 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.28 -144.13 -2.84 CH4 - CO2(g) -1.87 -3.33 -1.46 CO2 + CH4(g) -141.37 -144.21 -2.84 CH4 + CO2(g) -1.96 -3.42 -1.46 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.28 -4.86 -4.58 CaSO4:2H2O + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O H2(g) -41.40 -44.50 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.62 -147.61 -7.99 H2S - Halite -0.01 1.57 1.58 NaCl + H2S(g) -139.73 -147.73 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -104.20 -99.32 4.88 S + Sulfur -104.32 -99.43 4.88 S ------------------ @@ -359,9 +361,9 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 9.011e-01 9.011e-01 9.011e-01 0.242 - CaX2 4.058e-02 8.116e-02 8.116e-02 0.186 - MgX2 8.855e-03 1.771e-02 1.771e-02 0.517 + NaX 9.011e-01 9.011e-01 9.011e-01 0.298 + CaX2 4.061e-02 8.122e-02 8.122e-02 0.186 + MgX2 8.861e-03 1.772e-02 1.772e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -370,11 +372,11 @@ Beginning of initial surface-composition calculations. Surface 1. Surf - 5.131e-02 Surface charge, eq - 2.751e-01 sigma, C/m**2 - 4.040e-02 psi, V - -1.572e+00 -F*psi/RT - 2.076e-01 exp(-F*psi/RT) + 4.995e-02 Surface charge, eq + 2.678e-01 sigma, C/m**2 + 3.950e-02 psi, V + -1.537e+00 -F*psi/RT + 2.149e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g @@ -384,12 +386,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH2+ 5.646e-02 0.807 5.646e-02 -1.248 - SurfOH 1.093e-02 0.156 1.093e-02 -1.962 - SurfOHAsO4-3 1.356e-03 0.019 1.356e-03 -2.868 - SurfHAsO4- 1.033e-03 0.015 1.033e-03 -2.986 - SurfH2AsO4 1.728e-04 0.002 1.728e-04 -3.762 - SurfO- 4.844e-05 0.001 4.844e-05 -4.315 + SurfOH2+ 5.572e-02 0.796 5.572e-02 -1.254 + SurfOH 1.146e-02 0.164 1.146e-02 -1.941 + SurfOHAsO4-3 1.554e-03 0.022 1.554e-03 -2.809 + SurfHAsO4- 1.047e-03 0.015 1.047e-03 -2.980 + SurfH2AsO4 1.647e-04 0.002 1.647e-04 -3.783 + SurfO- 5.403e-05 0.001 5.403e-05 -4.267 ------------------ End of simulation. @@ -446,7 +448,7 @@ Initial solution 0. 20 x precipitation Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.443e-16 + Electrical balance (eq) = 7.351e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -458,7 +460,7 @@ Initial solution 0. 20 x precipitation Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 - OH- 4.138e-10 3.990e-10 -9.383 -9.399 -0.016 -4.08 + OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 32.22 @@ -467,33 +469,34 @@ C(4) 1.096e-05 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.59 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 - NaHCO3 2.252e-11 2.253e-11 -10.647 -10.647 0.000 29.13 - CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -3.98 + NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 + CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -4.37 CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 - NaCO3- 8.118e-16 7.832e-16 -15.091 -15.106 -0.016 -2.87 + NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66 Ca 1.916e-04 - Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -17.44 + Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 - CaOH+ 1.103e-12 1.065e-12 -11.957 -11.973 -0.015 (0) + CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 Cl 1.337e-04 - Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.06 + Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 Mg 3.580e-05 - Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.53 + Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82 MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0) MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 Na 1.227e-04 - Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.20 - NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 27.28 - NaHCO3 2.252e-11 2.253e-11 -10.647 -10.647 0.000 29.13 - NaCO3- 8.118e-16 7.832e-16 -15.091 -15.106 -0.016 -2.87 + Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.39 + NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 18.43 + NaHCO3 5.658e-11 5.659e-11 -10.247 -10.247 0.000 19.41 + NaCO3- 1.947e-16 1.879e-16 -15.711 -15.726 -0.016 -0.66 + NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 @@ -501,18 +504,18 @@ S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0) S(6) 2.351e-04 - SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 13.30 + SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.01 CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 - HSO4- 4.987e-07 4.810e-07 -6.302 -6.318 -0.016 35.17 - NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 27.28 + HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28 + NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 18.43 CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -3.26 -7.50 -4.24 CaSO4 + Anhydrite -3.22 -7.50 -4.28 CaSO4 Aragonite -7.91 -16.24 -8.34 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3 CH4(g) -142.71 -145.55 -2.84 CH4 @@ -522,7 +525,7 @@ S(6) 2.351e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -136.24 -144.23 -7.99 H2S - Halite -9.40 -7.82 1.58 NaCl + Halite -9.39 -7.82 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. Sulfur -100.93 -96.05 4.88 S @@ -542,14 +545,14 @@ Using pure phase assemblage 0. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -1.50 -2.96 -1.46 1.000e+01 9.996e+00 -4.106e-03 -Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.444e-04 -Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.445e-04 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.179e-03 7.179e-03 + C 7.180e-03 7.180e-03 Ca 1.895e-03 1.895e-03 Cl 1.337e-04 1.337e-04 Mg 1.395e-03 1.395e-03 @@ -566,10 +569,10 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 Activity of water = 1.000 Ionic strength = 9.697e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 6.098e-03 - Total CO2 (mol/kg) = 7.179e-03 + Total alkalinity (eq/kg) = 6.099e-03 + Total CO2 (mol/kg) = 7.180e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.343e-15 + Electrical balance (eq) = 4.955e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -580,43 +583,44 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.359e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.224e-07 1.104e-07 -6.912 -6.957 -0.045 -4.00 + OH- 1.236e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 H+ 9.931e-08 9.080e-08 -7.003 -7.042 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22 -C(4) 7.179e-03 - HCO3- 5.922e-03 5.366e-03 -2.228 -2.270 -0.043 24.67 +C(4) 7.180e-03 + HCO3- 5.921e-03 5.366e-03 -2.228 -2.270 -0.043 24.69 CO2 1.093e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.74 - MgHCO3+ 6.158e-05 5.559e-05 -4.211 -4.255 -0.044 5.54 + CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 + MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 4.109e-06 2.772e-06 -5.386 -5.557 -0.171 -3.73 + CO3-2 4.109e-06 2.771e-06 -5.386 -5.557 -0.171 -4.11 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 - NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 - NaCO3- 6.282e-09 5.693e-09 -8.202 -8.245 -0.043 -2.76 + NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 + NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 Ca 1.895e-03 - Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.26 - CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.74 - CaSO4 2.610e-05 2.615e-05 -4.583 -4.582 0.001 7.50 + Ca+2 1.773e-03 1.195e-03 -2.751 -2.923 -0.171 -17.93 + CaHCO3+ 9.015e-05 8.183e-05 -4.045 -4.087 -0.042 9.72 + CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50 CaCO3 5.552e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.406e-09 2.184e-09 -8.619 -8.661 -0.042 (0) - CaHSO4+ 1.728e-11 1.561e-11 -10.762 -10.807 -0.044 (0) + CaOH+ 2.418e-09 2.184e-09 -8.616 -8.661 -0.044 (0) + CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.13 + Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.395e-03 - Mg+2 1.305e-03 8.853e-04 -2.884 -3.053 -0.169 -21.34 - MgHCO3+ 6.158e-05 5.559e-05 -4.211 -4.255 -0.044 5.54 + Mg+2 1.305e-03 8.854e-04 -2.884 -3.053 -0.169 -21.62 + MgHCO3+ 6.159e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 MgOH+ 3.894e-08 3.539e-08 -7.410 -7.451 -0.041 (0) Na 1.227e-04 - Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.044 -1.14 - NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 - NaSO4- 7.508e-08 6.804e-08 -7.124 -7.167 -0.043 27.38 - NaCO3- 6.282e-09 5.693e-09 -8.202 -8.245 -0.043 -2.76 + Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 + NaHCO3 1.474e-06 1.477e-06 -5.832 -5.831 0.001 19.41 + NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 + NaCO3- 1.497e-09 1.356e-09 -8.825 -8.868 -0.043 -0.58 + NaOH 1.218e-21 1.221e-21 -20.914 -20.913 0.001 (0) 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 @@ -624,28 +628,28 @@ S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -142.380 -142.379 0.001 37.16 S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0) S(6) 2.351e-04 - SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 13.43 - CaSO4 2.610e-05 2.615e-05 -4.583 -4.582 0.001 7.50 + SO4-2 1.834e-04 1.231e-04 -3.737 -3.910 -0.173 14.26 + CaSO4 2.610e-05 2.616e-05 -4.583 -4.582 0.001 7.50 MgSO4 2.548e-05 2.554e-05 -4.594 -4.593 0.001 5.84 - NaSO4- 7.508e-08 6.804e-08 -7.124 -7.167 -0.043 27.38 - HSO4- 1.202e-09 1.086e-09 -8.920 -8.964 -0.044 35.23 - CaHSO4+ 1.728e-11 1.561e-11 -10.762 -10.807 -0.044 (0) + NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 + HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34 + CaHSO4+ 1.729e-11 1.561e-11 -10.762 -10.807 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -2.59 -6.83 -4.24 CaSO4 + Anhydrite -2.55 -6.83 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.70 -143.55 -2.84 CH4 CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.46 -7.88 1.58 NaCl + Halite -9.45 -7.88 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Sulfur -106.02 -101.13 4.88 S @@ -893,16 +897,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 -Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.660e-07 +Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.563e-07 ------------------------------Surface composition------------------------------ Surf - 2.280e-03 Surface charge, eq - 1.222e-02 sigma, C/m**2 - 4.737e-02 psi, V - -1.844e+00 -F*psi/RT - 1.582e-01 exp(-F*psi/RT) + 2.228e-03 Surface charge, eq + 1.195e-02 sigma, C/m**2 + 4.652e-02 psi, V + -1.811e+00 -F*psi/RT + 1.636e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g @@ -912,12 +916,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 4.954e-02 0.708 4.954e-02 -1.305 - SurfOH2+ 1.389e-02 0.198 1.389e-02 -1.857 - SurfO- 4.048e-03 0.058 4.048e-03 -2.393 - SurfOHAsO4-3 2.519e-03 0.036 2.519e-03 -2.599 - SurfHAsO4- 4.432e-06 0.000 4.432e-06 -5.353 - SurfH2AsO4 4.021e-08 0.000 4.021e-08 -7.396 + SurfOH 4.915e-02 0.702 4.916e-02 -1.308 + SurfOH2+ 1.425e-02 0.204 1.425e-02 -1.846 + SurfO- 3.885e-03 0.056 3.886e-03 -2.411 + SurfOHAsO4-3 2.709e-03 0.039 2.709e-03 -2.567 + SurfHAsO4- 5.095e-06 0.000 5.095e-06 -5.293 + SurfH2AsO4 4.778e-08 0.000 4.779e-08 -7.321 -----------------------------Exchange composition------------------------------ @@ -926,17 +930,17 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 - MgX2 1.603e-01 3.205e-01 3.205e-01 -0.169 - NaX 9.538e-04 9.538e-04 9.538e-04 -0.044 + CaX2 3.393e-01 6.786e-01 6.786e-01 -0.171 + MgX2 1.602e-01 3.204e-01 3.204e-01 -0.169 + NaX 9.469e-04 9.469e-04 9.469e-04 -0.044 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 3.684e-10 3.684e-10 - C 7.179e-03 7.178e-03 - Ca 1.881e-03 1.881e-03 + As 4.412e-10 4.412e-10 + C 7.179e-03 7.179e-03 + Ca 1.882e-03 1.881e-03 Cl 1.337e-04 1.337e-04 Mg 1.408e-03 1.408e-03 Na 1.227e-04 1.227e-04 @@ -947,15 +951,15 @@ X 1.000e+00 mol pH = 7.042 Charge balance pe = 13.581 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 589 - Density (g/cm3) = 0.99747 + Density (g/cm3) = 0.99748 Volume (L) = 1.00341 Activity of water = 1.000 - Ionic strength = 9.694e-03 + Ionic strength = 9.695e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.097e-03 Total CO2 (mol/kg) = 7.179e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.879e-09 + Electrical balance (eq) = 6.577e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110125e+02 @@ -966,48 +970,49 @@ X 1.000e+00 mol Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.223e-07 1.103e-07 -6.912 -6.958 -0.045 -4.00 - H+ 9.939e-08 9.088e-08 -7.003 -7.042 -0.039 0.00 + OH- 1.235e-07 1.114e-07 -6.908 -6.953 -0.045 -4.03 + H+ 9.940e-08 9.088e-08 -7.003 -7.042 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -As 3.684e-10 - HAsO4-2 2.287e-10 1.522e-10 -9.641 -9.818 -0.177 (0) - H2AsO4- 1.397e-10 1.261e-10 -9.855 -9.899 -0.044 (0) - AsO4-3 1.324e-14 5.295e-15 -13.878 -14.276 -0.398 (0) - H3AsO4 1.987e-15 1.992e-15 -14.702 -14.701 0.001 (0) +As 4.412e-10 + HAsO4-2 2.739e-10 1.823e-10 -9.562 -9.739 -0.177 (0) + H2AsO4- 1.673e-10 1.511e-10 -9.777 -9.821 -0.044 (0) + AsO4-3 1.586e-14 6.342e-15 -13.800 -14.198 -0.398 (0) + H3AsO4 2.380e-15 2.386e-15 -14.623 -14.622 0.001 (0) C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.548 -143.547 0.001 32.22 C(4) 7.179e-03 - HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.67 + HCO3- 5.920e-03 5.365e-03 -2.228 -2.270 -0.043 24.69 CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 8.947e-05 8.121e-05 -4.048 -4.090 -0.042 9.74 - MgHCO3+ 6.216e-05 5.611e-05 -4.207 -4.251 -0.044 5.54 - CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 - CO3-2 4.105e-06 2.769e-06 -5.387 -5.558 -0.171 -3.73 - MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 - NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 - NaCO3- 6.277e-09 5.688e-09 -8.202 -8.245 -0.043 -2.76 -Ca 1.881e-03 - Ca+2 1.760e-03 1.186e-03 -2.754 -2.926 -0.171 -17.26 - CaHCO3+ 8.947e-05 8.121e-05 -4.048 -4.090 -0.042 9.74 - CaSO4 2.590e-05 2.596e-05 -4.587 -4.586 0.001 7.50 - CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.386e-09 2.166e-09 -8.622 -8.664 -0.042 (0) + CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 + MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 + CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60 + CO3-2 4.104e-06 2.769e-06 -5.387 -5.558 -0.171 -4.11 + MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41 + NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 +Ca 1.882e-03 + Ca+2 1.761e-03 1.187e-03 -2.754 -2.926 -0.171 -17.93 + CaHCO3+ 8.949e-05 8.123e-05 -4.048 -4.090 -0.042 9.72 + CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 + CaCO3 5.507e-06 5.519e-06 -5.259 -5.258 0.001 -14.60 + CaOH+ 2.399e-09 2.167e-09 -8.620 -8.664 -0.044 (0) CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) Cl 1.337e-04 - Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.13 + Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 Mg 1.408e-03 - Mg+2 1.318e-03 8.937e-04 -2.880 -3.049 -0.169 -21.34 - MgHCO3+ 6.216e-05 5.611e-05 -4.207 -4.251 -0.044 5.54 - MgSO4 2.572e-05 2.578e-05 -4.590 -4.589 0.001 5.84 - MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 - MgOH+ 3.928e-08 3.570e-08 -7.406 -7.447 -0.041 (0) + Mg+2 1.317e-03 8.936e-04 -2.880 -3.049 -0.169 -21.62 + MgHCO3+ 6.214e-05 5.610e-05 -4.207 -4.251 -0.044 5.53 + MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 + MgCO3 2.355e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + MgOH+ 3.927e-08 3.569e-08 -7.406 -7.447 -0.041 (0) Na 1.227e-04 - Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.044 -1.14 - NaHCO3 5.907e-07 5.920e-07 -6.229 -6.228 0.001 29.13 - NaSO4- 7.507e-08 6.804e-08 -7.125 -7.167 -0.043 27.38 - NaCO3- 6.277e-09 5.688e-09 -8.202 -8.245 -0.043 -2.76 + Na+ 1.211e-04 1.096e-04 -3.917 -3.960 -0.044 -1.32 + NaHCO3 1.473e-06 1.477e-06 -5.832 -5.831 0.001 19.41 + NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 + NaCO3- 1.495e-09 1.355e-09 -8.825 -8.868 -0.043 -0.58 + NaOH 1.217e-21 1.220e-21 -20.915 -20.914 0.001 (0) 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 @@ -1015,18 +1020,18 @@ S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -142.379 -142.378 0.001 37.16 S-2 0.000e+00 0.000e+00 -147.982 -148.155 -0.173 (0) S(6) 2.351e-04 - SO4-2 1.834e-04 1.230e-04 -3.737 -3.910 -0.173 13.43 - CaSO4 2.590e-05 2.596e-05 -4.587 -4.586 0.001 7.50 - MgSO4 2.572e-05 2.578e-05 -4.590 -4.589 0.001 5.84 - NaSO4- 7.507e-08 6.804e-08 -7.125 -7.167 -0.043 27.38 - HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 35.23 + SO4-2 1.834e-04 1.230e-04 -3.737 -3.910 -0.173 14.26 + CaSO4 2.591e-05 2.597e-05 -4.587 -4.586 0.001 7.50 + MgSO4 2.572e-05 2.577e-05 -4.590 -4.589 0.001 5.84 + NaSO4- 7.456e-08 6.757e-08 -7.127 -7.170 -0.043 18.60 + HSO4- 1.204e-09 1.087e-09 -8.919 -8.964 -0.044 40.34 CaHSO4+ 1.717e-11 1.551e-11 -10.765 -10.809 -0.044 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -2.59 -6.84 -4.24 CaSO4 + Anhydrite -2.56 -6.84 -4.28 CaSO4 Aragonite -0.15 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 CH4(g) -140.70 -143.55 -2.84 CH4 @@ -1036,7 +1041,7 @@ S(6) 2.351e-04 H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.46 -7.88 1.58 NaCl + Halite -9.45 -7.88 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Sulfur -106.02 -101.13 4.88 S @@ -1050,6 +1055,6 @@ Reading input data for simulation 6. ------------------------------------ ------------------------------ -End of Run after 0.34 Seconds. +End of Run after 0.31 Seconds. ------------------------------ diff --git a/ex14.sel b/ex14.sel index 17b4d993..e6007932 100644 --- a/ex14.sel +++ b/ex14.sel @@ -1,202 +1,202 @@ step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6444e-01 1.6201e-01 5.4020e+00 2.5000e-02 5.8939e+00 0.0000e+00 - 1 3.3676e-04 2.3935e-04 9.3550e-02 1.6433e-03 7.2372e+00 2.5627e+00 - 2 2.8039e-05 1.8783e-05 2.3369e-02 1.9425e-01 8.6725e+00 2.5625e+00 - 3 1.5115e-05 9.3795e-06 1.4702e-02 1.2330e+00 9.1654e+00 2.5613e+00 - 4 1.3229e-05 8.0052e-06 1.2683e-02 2.0532e+00 9.3039e+00 2.5592e+00 - 5 1.2836e-05 7.7201e-06 1.1896e-02 2.3755e+00 9.3433e+00 2.5569e+00 - 6 1.2881e-05 7.7550e-06 1.1498e-02 2.4125e+00 9.3467e+00 2.5545e+00 - 7 1.3102e-05 7.9187e-06 1.1255e-02 2.3234e+00 9.3354e+00 2.5521e+00 - 8 1.3407e-05 8.1437e-06 1.1082e-02 2.1877e+00 9.3181e+00 2.5499e+00 - 9 1.3758e-05 8.4020e-06 1.0943e-02 2.0402e+00 9.2983e+00 2.5479e+00 - 10 1.4137e-05 8.6816e-06 1.0823e-02 1.8951e+00 9.2775e+00 2.5460e+00 - 11 1.4538e-05 8.9771e-06 1.0714e-02 1.7576e+00 9.2565e+00 2.5443e+00 - 12 1.4958e-05 9.2867e-06 1.0614e-02 1.6293e+00 9.2355e+00 2.5426e+00 - 13 1.5397e-05 9.6098e-06 1.0519e-02 1.5102e+00 9.2145e+00 2.5411e+00 - 14 1.5854e-05 9.9467e-06 1.0430e-02 1.3998e+00 9.1937e+00 2.5397e+00 - 15 1.6330e-05 1.0298e-05 1.0345e-02 1.2976e+00 9.1731e+00 2.5384e+00 - 16 1.6828e-05 1.0664e-05 1.0265e-02 1.2028e+00 9.1525e+00 2.5372e+00 - 17 1.7347e-05 1.1047e-05 1.0188e-02 1.1149e+00 9.1321e+00 2.5361e+00 - 18 1.7889e-05 1.1447e-05 1.0115e-02 1.0334e+00 9.1117e+00 2.5351e+00 - 19 1.8456e-05 1.1865e-05 1.0046e-02 9.5762e-01 9.0913e+00 2.5341e+00 - 20 1.9049e-05 1.2302e-05 9.9790e-03 8.8725e-01 9.0710e+00 2.5332e+00 - 21 1.9671e-05 1.2760e-05 9.9151e-03 8.2184e-01 9.0507e+00 2.5324e+00 - 22 2.0322e-05 1.3240e-05 9.8538e-03 7.6102e-01 9.0305e+00 2.5316e+00 - 23 2.1005e-05 1.3743e-05 9.7950e-03 7.0445e-01 9.0102e+00 2.5309e+00 - 24 2.1722e-05 1.4272e-05 9.7384e-03 6.5182e-01 8.9898e+00 2.5303e+00 - 25 2.2476e-05 1.4827e-05 9.6840e-03 6.0285e-01 8.9695e+00 2.5297e+00 - 26 2.3268e-05 1.5411e-05 9.6315e-03 5.5729e-01 8.9491e+00 2.5291e+00 - 27 2.4101e-05 1.6025e-05 9.5809e-03 5.1489e-01 8.9286e+00 2.5286e+00 - 28 2.4979e-05 1.6672e-05 9.5320e-03 4.7545e-01 8.9080e+00 2.5281e+00 - 29 2.5904e-05 1.7354e-05 9.4847e-03 4.3876e-01 8.8873e+00 2.5277e+00 - 30 2.6879e-05 1.8073e-05 9.4389e-03 4.0464e-01 8.8666e+00 2.5273e+00 - 31 2.7909e-05 1.8832e-05 9.3945e-03 3.7291e-01 8.8457e+00 2.5269e+00 - 32 2.8997e-05 1.9634e-05 9.3514e-03 3.4342e-01 8.8246e+00 2.5266e+00 - 33 3.0147e-05 2.0482e-05 9.3094e-03 3.1601e-01 8.8035e+00 2.5263e+00 - 34 3.1364e-05 2.1379e-05 9.2686e-03 2.9056e-01 8.7822e+00 2.5260e+00 - 35 3.2652e-05 2.2328e-05 9.2287e-03 2.6694e-01 8.7607e+00 2.5257e+00 - 36 3.4018e-05 2.3335e-05 9.1898e-03 2.4502e-01 8.7391e+00 2.5255e+00 - 37 3.5467e-05 2.4403e-05 9.1516e-03 2.2469e-01 8.7173e+00 2.5252e+00 - 38 3.7006e-05 2.5537e-05 9.1142e-03 2.0585e-01 8.6953e+00 2.5250e+00 - 39 3.8640e-05 2.6742e-05 9.0775e-03 1.8840e-01 8.6731e+00 2.5248e+00 - 40 4.0379e-05 2.8024e-05 9.0413e-03 1.7226e-01 8.6506e+00 2.5247e+00 - 41 4.2231e-05 2.9389e-05 9.0055e-03 1.5733e-01 8.6280e+00 2.5245e+00 - 42 4.4203e-05 3.0843e-05 8.9701e-03 1.4354e-01 8.6051e+00 2.5244e+00 - 43 4.6308e-05 3.2394e-05 8.9350e-03 1.3080e-01 8.5820e+00 2.5242e+00 - 44 4.8554e-05 3.4050e-05 8.9000e-03 1.1906e-01 8.5586e+00 2.5241e+00 - 45 5.0955e-05 3.5820e-05 8.8651e-03 1.0824e-01 8.5350e+00 2.5240e+00 - 46 5.3524e-05 3.7714e-05 8.8302e-03 9.8282e-02 8.5111e+00 2.5239e+00 - 47 5.6274e-05 3.9741e-05 8.7951e-03 8.9125e-02 8.4869e+00 2.5238e+00 - 48 5.9223e-05 4.1915e-05 8.7597e-03 8.0716e-02 8.4624e+00 2.5237e+00 - 49 6.2387e-05 4.4247e-05 8.7240e-03 7.3003e-02 8.4376e+00 2.5237e+00 - 50 6.5785e-05 4.6753e-05 8.6877e-03 6.5936e-02 8.4125e+00 2.5236e+00 - 51 6.9440e-05 4.9447e-05 8.6508e-03 5.9471e-02 8.3871e+00 2.5235e+00 - 52 7.3373e-05 5.2347e-05 8.6130e-03 5.3563e-02 8.3613e+00 2.5235e+00 - 53 7.7612e-05 5.5471e-05 8.5743e-03 4.8173e-02 8.3352e+00 2.5234e+00 - 54 8.2185e-05 5.8843e-05 8.5344e-03 4.3261e-02 8.3088e+00 2.5234e+00 - 55 8.7123e-05 6.2483e-05 8.4931e-03 3.8793e-02 8.2820e+00 2.5234e+00 - 56 9.2461e-05 6.6418e-05 8.4504e-03 3.4735e-02 8.2548e+00 2.5233e+00 - 57 9.8237e-05 7.0677e-05 8.4058e-03 3.1055e-02 8.2273e+00 2.5233e+00 - 58 1.0449e-04 7.5290e-05 8.3593e-03 2.7724e-02 8.1994e+00 2.5233e+00 - 59 1.1128e-04 8.0292e-05 8.3104e-03 2.4714e-02 8.1711e+00 2.5232e+00 - 60 1.1864e-04 8.5721e-05 8.2591e-03 2.1998e-02 8.1425e+00 2.5232e+00 - 61 1.2664e-04 9.1619e-05 8.2049e-03 1.9553e-02 8.1134e+00 2.5232e+00 - 62 1.3534e-04 9.8032e-05 8.1475e-03 1.7355e-02 8.0840e+00 2.5232e+00 - 63 1.4481e-04 1.0501e-04 8.0866e-03 1.5384e-02 8.0543e+00 2.5232e+00 - 64 1.5511e-04 1.1261e-04 8.0218e-03 1.3620e-02 8.0242e+00 2.5231e+00 - 65 1.6634e-04 1.2089e-04 7.9527e-03 1.2044e-02 7.9937e+00 2.5231e+00 - 66 1.7859e-04 1.2992e-04 7.8789e-03 1.0639e-02 7.9629e+00 2.5231e+00 - 67 1.9194e-04 1.3976e-04 7.7999e-03 9.3888e-03 7.9318e+00 2.5231e+00 - 68 2.0650e-04 1.5050e-04 7.7152e-03 8.2791e-03 7.9005e+00 2.5231e+00 - 69 2.2238e-04 1.6221e-04 7.6243e-03 7.2959e-03 7.8689e+00 2.5231e+00 - 70 2.3970e-04 1.7498e-04 7.5268e-03 6.4267e-03 7.8370e+00 2.5231e+00 - 71 2.5859e-04 1.8890e-04 7.4220e-03 5.6599e-03 7.8050e+00 2.5231e+00 - 72 2.7916e-04 2.0407e-04 7.3094e-03 4.9849e-03 7.7729e+00 2.5231e+00 - 73 3.0155e-04 2.2058e-04 7.1886e-03 4.3917e-03 7.7407e+00 2.5231e+00 - 74 3.2588e-04 2.3852e-04 7.0590e-03 3.8716e-03 7.7085e+00 2.5231e+00 - 75 3.5229e-04 2.5799e-04 6.9202e-03 3.4163e-03 7.6764e+00 2.5231e+00 - 76 3.8088e-04 2.7908e-04 6.7718e-03 3.0184e-03 7.6444e+00 2.5231e+00 - 77 4.1177e-04 3.0186e-04 6.6135e-03 2.6714e-03 7.6127e+00 2.5231e+00 - 78 4.4505e-04 3.2640e-04 6.4451e-03 2.3691e-03 7.5813e+00 2.5231e+00 - 79 4.8077e-04 3.5274e-04 6.2664e-03 2.1062e-03 7.5503e+00 2.5231e+00 - 80 5.1897e-04 3.8091e-04 6.0777e-03 1.8777e-03 7.5198e+00 2.5231e+00 - 81 5.5965e-04 4.1090e-04 5.8791e-03 1.6795e-03 7.4900e+00 2.5231e+00 - 82 6.0276e-04 4.4269e-04 5.6711e-03 1.5075e-03 7.4608e+00 2.5231e+00 - 83 6.4821e-04 4.7620e-04 5.4543e-03 1.3585e-03 7.4325e+00 2.5231e+00 - 84 6.9582e-04 5.1136e-04 5.2297e-03 1.2294e-03 7.4050e+00 2.5231e+00 - 85 7.4454e-04 5.4887e-04 4.9977e-03 1.1172e-03 7.3785e+00 2.5231e+00 - 86 7.9496e-04 5.8774e-04 4.7604e-03 1.0200e-03 7.3530e+00 2.5230e+00 - 87 8.4674e-04 6.2771e-04 4.5193e-03 9.3594e-04 7.3286e+00 2.5230e+00 - 88 8.9954e-04 6.6852e-04 4.2758e-03 8.6312e-04 7.3055e+00 2.5230e+00 - 89 9.5299e-04 7.0987e-04 4.0316e-03 8.0003e-04 7.2836e+00 2.5230e+00 - 90 1.0067e-03 7.5146e-04 3.7886e-03 7.4534e-04 7.2629e+00 2.5230e+00 - 91 1.0602e-03 7.9296e-04 3.5483e-03 6.9789e-04 7.2435e+00 2.5230e+00 - 92 1.1132e-03 8.3407e-04 3.3125e-03 6.5669e-04 7.2254e+00 2.5230e+00 - 93 1.1653e-03 8.7447e-04 3.0826e-03 6.2087e-04 7.2086e+00 2.5230e+00 - 94 1.2160e-03 9.1389e-04 2.8600e-03 5.8970e-04 7.1929e+00 2.5230e+00 - 95 1.2652e-03 9.5207e-04 2.6460e-03 5.6255e-04 7.1785e+00 2.5230e+00 - 96 1.3125e-03 9.8881e-04 2.4415e-03 5.3887e-04 7.1652e+00 2.5230e+00 - 97 1.3576e-03 1.0239e-03 2.2473e-03 5.1819e-04 7.1530e+00 2.5230e+00 - 98 1.4005e-03 1.0572e-03 2.0639e-03 5.0012e-04 7.1419e+00 2.5230e+00 - 99 1.4410e-03 1.0887e-03 1.8917e-03 4.8431e-04 7.1317e+00 2.5230e+00 - 100 1.4791e-03 1.1182e-03 1.7307e-03 4.7046e-04 7.1225e+00 2.5230e+00 - 101 1.5146e-03 1.1458e-03 1.5811e-03 4.5832e-04 7.1141e+00 2.5230e+00 - 102 1.5476e-03 1.1714e-03 1.4426e-03 4.4766e-04 7.1065e+00 2.5230e+00 - 103 1.5781e-03 1.1951e-03 1.3150e-03 4.3830e-04 7.0996e+00 2.5230e+00 - 104 1.6063e-03 1.2169e-03 1.1977e-03 4.3007e-04 7.0934e+00 2.5230e+00 - 105 1.6322e-03 1.2369e-03 1.0904e-03 4.2283e-04 7.0879e+00 2.5230e+00 - 106 1.6559e-03 1.2551e-03 9.9248e-04 4.1646e-04 7.0828e+00 2.5230e+00 - 107 1.6775e-03 1.2718e-03 9.0340e-04 4.1084e-04 7.0784e+00 2.5230e+00 - 108 1.6971e-03 1.2869e-03 8.2258e-04 4.0589e-04 7.0743e+00 2.5230e+00 - 109 1.7150e-03 1.3006e-03 7.4942e-04 4.0152e-04 7.0707e+00 2.5230e+00 - 110 1.7312e-03 1.3130e-03 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a/ex15.out b/ex15.out index dc7bd3b6..e9fb690a 100644 --- a/ex15.out +++ b/ex15.out @@ -214,7 +214,7 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. TRANSPORT Last 55 hours with background infilling solution shifts 110 END -------------------------------- -End of Run after 15.02 Seconds. -------------------------------- +------------------------------ +End of Run after 20.5 Seconds. +------------------------------ diff --git a/ex15.sel b/ex15.sel index 961a8602..e9b0b383 100644 --- a/ex15.sel +++ b/ex15.sel @@ -4,9 +4,9 @@ 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 - 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 - 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 - 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 + 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-17 4.8355e-19 8.3075e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 + 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-15 7.6671e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 + 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7753e-16 1.3406e-04 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 @@ -81,14 +81,14 @@ 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.2500e+00 0.0000e+00 0.0000e+00 1.3487e-04 - 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3049e-26 3.0403e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04 - 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1406e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04 + 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3050e-26 3.0404e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04 + 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1405e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-14 7.4018e-14 4.4795e-10 6.5633e-12 7.2500e+00 1.1424e-15 1.0363e-17 1.3404e-04 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-13 2.8750e-11 8.2301e-09 1.3296e-10 8.2500e+00 2.6874e-14 4.0925e-15 1.3383e-04 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04 - 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04 + 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4963e-12 6.7447e-12 1.3740e-04 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04 @@ -98,7 +98,7 @@ 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 - 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 + 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3180e-11 2.9788e-10 1.5869e-04 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04 @@ -138,7 +138,7 @@ 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04 - 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 + 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7453e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04 diff --git a/ex16.out b/ex16.out index fa8a3c8a..24c0c02a 100644 --- a/ex16.out +++ b/ex16.out @@ -82,14 +82,14 @@ Initial solution 1. Density (g/cm3) = 0.99708 Volume (L) = 1.00305 Activity of water = 1.000 - Ionic strength = 4.852e-04 + Ionic strength = 4.851e-04 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 7.825e-04 - Total CO2 (mol/kg) = 7.825e-04 + Total carbon (mol/kg) = 7.824e-04 + Total CO2 (mol/kg) = 7.824e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.400e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 - Iterations = 7 + Iterations = 8 Total H = 1.110139e+02 Total O = 5.550924e+01 @@ -99,53 +99,54 @@ Initial solution 1. Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 - OH- 1.629e-08 1.588e-08 -7.788 -7.799 -0.011 -4.09 + OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(4) 7.825e-04 - CO2 4.539e-04 4.540e-04 -3.343 -3.343 0.000 30.26 - HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.58 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 - MgHCO3+ 1.003e-07 9.780e-08 -6.999 -7.010 -0.011 5.47 - NaHCO3 4.180e-08 4.181e-08 -7.379 -7.379 0.000 29.13 - CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.02 +C(4) 7.824e-04 + CO2 4.539e-04 4.539e-04 -3.343 -3.343 0.000 30.26 + HCO3- 3.280e-04 3.200e-04 -3.484 -3.495 -0.011 24.58 + CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66 + NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 + MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 + CO3-2 2.627e-08 2.378e-08 -7.581 -7.624 -0.043 -4.41 CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 - MgCO3 5.928e-10 5.928e-10 -9.227 -9.227 0.000 -17.09 - NaCO3- 5.932e-11 5.786e-11 -10.227 -10.238 -0.011 -2.88 + MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 + NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 Ca 7.800e-05 - Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -17.48 - CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 + Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 + CaHCO3+ 2.939e-07 2.867e-07 -6.532 -6.543 -0.011 9.66 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaCO3 2.806e-09 2.806e-09 -8.552 -8.552 0.000 -14.60 CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) + CaHSO4+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0) Cl 1.400e-05 - Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.06 + Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 H(0) 5.636e-24 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 8.92 + K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) Mg 2.900e-05 - Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.56 - MgHCO3+ 1.003e-07 9.780e-08 -6.999 -7.010 -0.011 5.47 + Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86 + MgHCO3+ 1.003e-07 9.778e-08 -6.999 -7.010 -0.011 5.47 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 - MgCO3 5.928e-10 5.928e-10 -9.227 -9.227 0.000 -17.09 + MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) Na 1.340e-04 - Na+ 1.340e-04 1.306e-04 -3.873 -3.884 -0.011 -1.21 - NaHCO3 4.180e-08 4.181e-08 -7.379 -7.379 0.000 29.13 - NaSO4- 5.969e-09 5.822e-09 -8.224 -8.235 -0.011 27.27 - NaCO3- 5.932e-11 5.786e-11 -10.227 -10.238 -0.011 -2.88 + Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.40 + NaHCO3 1.049e-07 1.049e-07 -6.979 -6.979 0.000 19.41 + NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41 + NaCO3- 1.422e-11 1.387e-11 -10.847 -10.858 -0.011 -0.67 + NaOH 2.095e-22 2.095e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 - SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 13.27 + SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 13.98 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 - NaSO4- 5.969e-09 5.822e-09 -8.224 -8.235 -0.011 27.27 + NaSO4- 5.967e-09 5.820e-09 -8.224 -8.235 -0.011 18.41 KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 (0) - HSO4- 5.593e-10 5.455e-10 -9.252 -9.263 -0.011 35.16 - CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) + HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 + CaHSO4+ 4.724e-13 4.606e-13 -12.326 -12.337 -0.011 (0) 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 @@ -155,7 +156,7 @@ Si 2.730e-04 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -4.96 -9.20 -4.24 CaSO4 + Anhydrite -4.93 -9.20 -4.28 CaSO4 Aragonite -3.44 -11.78 -8.34 CaCO3 Calcite -3.30 -11.78 -8.48 CaCO3 Chalcedony -0.01 -3.56 -3.55 SiO2 @@ -165,12 +166,13 @@ Si 2.730e-04 Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O H2(g) -20.45 -23.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -10.33 -8.75 1.58 NaCl + Halite -10.32 -8.75 1.57 NaCl O2(g) -42.39 -45.28 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.85 -3.56 -2.71 SiO2 + Sylvite -10.33 -9.43 0.90 KCl Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 @@ -214,53 +216,54 @@ Initial solution 2. Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 - OH- 6.587e-08 6.323e-08 -7.181 -7.199 -0.018 -4.07 + OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.199e-03 - HCO3- 8.907e-04 8.557e-04 -3.050 -3.068 -0.017 24.59 - CO2 3.049e-04 3.049e-04 -3.516 -3.516 0.000 30.26 - CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 - CO3-2 2.971e-07 2.532e-07 -6.527 -6.597 -0.069 -3.96 - NaHCO3 2.126e-07 2.127e-07 -6.672 -6.672 0.000 29.13 - CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 - MgCO3 1.444e-08 1.444e-08 -7.841 -7.840 0.000 -17.09 - NaCO3- 1.220e-09 1.172e-09 -8.914 -8.931 -0.017 -2.86 + HCO3- 8.903e-04 8.554e-04 -3.050 -3.068 -0.017 24.60 + CO2 3.047e-04 3.048e-04 -3.516 -3.516 0.000 30.26 + CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 + MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48 + NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41 + CO3-2 2.970e-07 2.531e-07 -6.527 -6.597 -0.069 -4.35 + CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60 + MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 + NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 Ca 2.600e-04 - Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -17.43 - CaHCO3+ 2.484e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 + Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 + CaHCO3+ 2.483e-06 2.387e-06 -5.605 -5.622 -0.017 9.68 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 - CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 - CaOH+ 2.382e-10 2.290e-10 -9.623 -9.640 -0.017 (0) - CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) + CaCO3 9.296e-08 9.298e-08 -7.032 -7.032 0.000 -14.60 + CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) + CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0) Cl 3.000e-05 - Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.07 + Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 H(0) 3.555e-25 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 8.94 + K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0) Mg 7.101e-05 - Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.51 - MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 + Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81 + MgHCO3+ 6.231e-07 5.983e-07 -6.205 -6.223 -0.018 5.48 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 - MgCO3 1.444e-08 1.444e-08 -7.841 -7.840 0.000 -17.09 + MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) Na 2.590e-04 - Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.19 - NaHCO3 2.126e-07 2.127e-07 -6.672 -6.672 0.000 29.13 - NaSO4- 2.638e-08 2.534e-08 -7.579 -7.596 -0.017 27.29 - NaCO3- 1.220e-09 1.172e-09 -8.914 -8.931 -0.017 -2.86 + Na+ 2.585e-04 2.482e-04 -3.588 -3.605 -0.018 -1.38 + NaHCO3 5.333e-07 5.334e-07 -6.273 -6.273 0.000 19.41 + NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44 + NaCO3- 2.921e-10 2.807e-10 -9.534 -9.552 -0.017 -0.66 + NaOH 1.585e-21 1.585e-21 -20.800 -20.800 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 13.31 + SO4-2 2.389e-05 2.035e-05 -4.622 -4.692 -0.070 14.03 CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 - NaSO4- 2.638e-08 2.534e-08 -7.579 -7.596 -0.017 27.29 + NaSO4- 2.635e-08 2.531e-08 -7.579 -7.597 -0.017 18.44 KSO4- 5.713e-09 5.489e-09 -8.243 -8.260 -0.017 (0) - HSO4- 3.264e-10 3.135e-10 -9.486 -9.504 -0.018 35.17 - CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) + HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 + CaHSO4+ 8.584e-13 8.242e-13 -12.066 -12.084 -0.018 (0) 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 @@ -270,7 +273,7 @@ Si 4.100e-04 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -4.11 -8.35 -4.24 CaSO4 + Anhydrite -4.07 -8.35 -4.28 CaSO4 Aragonite -1.92 -10.26 -8.34 CaCO3 Calcite -1.78 -10.26 -8.48 CaCO3 Chalcedony 0.16 -3.39 -3.55 SiO2 @@ -280,12 +283,13 @@ Si 4.100e-04 Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.73 -8.15 1.58 NaCl + Halite -9.72 -8.15 1.57 NaCl O2(g) -39.99 -42.88 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.68 -3.39 -2.71 SiO2 + Sylvite -9.86 -8.96 0.90 KCl Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 @@ -298,11 +302,11 @@ Using Cl1 standard precision optimization routine. Solution 1: Input Delta Input+Delta - pH 6.200e+00 + 1.246e-02 = 6.212e+00 + pH 6.200e+00 + 1.247e-02 = 6.212e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + C(4) 7.824e-04 + 0.000e+00 = 7.824e-04 Ca 7.800e-05 + -3.900e-06 = 7.410e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -317,7 +321,7 @@ Solution 1: Solution 2: Input Delta Input+Delta - pH 6.800e+00 + -3.407e-03 = 6.797e+00 + pH 6.800e+00 + -3.408e-03 = 6.797e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -342,7 +346,7 @@ Phase mole transfers: Minimum Maximum Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 - CO2(g) 2.928e-04 2.363e-04 3.563e-04 CO2 + CO2(g) 2.928e-04 2.362e-04 3.563e-04 CO2 Calcite 1.240e-04 1.007e-04 1.309e-04 CaCO3 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 @@ -360,11 +364,11 @@ Model contains minimum number of phases. Solution 1: Input Delta Input+Delta - pH 6.200e+00 + 1.246e-02 = 6.212e+00 + pH 6.200e+00 + 1.247e-02 = 6.212e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 3.280e-04 + 5.500e-06 = 3.335e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + C(4) 7.824e-04 + 0.000e+00 = 7.824e-04 Ca 7.800e-05 + -3.900e-06 = 7.410e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -379,7 +383,7 @@ Solution 1: Solution 2: Input Delta Input+Delta - pH 6.800e+00 + -3.408e-03 = 6.797e+00 + pH 6.800e+00 + -3.409e-03 = 6.797e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00 Alkalinity 8.951e-04 + -1.796e-06 = 8.933e-04 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 @@ -403,7 +407,7 @@ Phase mole transfers: Minimum Maximum Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 - CO2(g) 3.061e-04 2.490e-04 3.703e-04 CO2 + CO2(g) 3.061e-04 2.490e-04 3.702e-04 CO2 Calcite 1.106e-04 8.680e-05 1.182e-04 CaCO3 Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 diff --git a/ex17b.out b/ex17b.out index b6c7850f..5f6ed9a8 100644 --- a/ex17b.out +++ b/ex17b.out @@ -219,7 +219,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -1.28 -5.51 -4.22 0.000e+00 0 0.000e+00 Bischofite -8.02 -3.57 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.309e-13 Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00 Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00 Epsomite -2.95 -4.83 -1.88 0.000e+00 0 0.000e+00 @@ -258,8 +258,8 @@ Polyhalite -9.68 -23.43 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 1 - Gamma iterations = 1 + Iterations = 13 + Gamma iterations = 5 Osmotic coefficient = 0.89851 Density of water = 0.99706 Total H = 1.110132e+02 @@ -370,7 +370,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.78 -5.01 -4.22 0.000e+00 0 0.000e+00 Bischofite -6.82 -2.36 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.904e-04 -Calcite -0.00 -8.41 -8.41 0.000e+00 3.020e-04 3.020e-04 +Calcite 0.00 -8.41 -8.41 0.000e+00 3.020e-04 3.020e-04 Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00 Epsomite -2.45 -4.34 -1.88 0.000e+00 0 0.000e+00 Glauberite -2.91 -8.15 -5.25 0.000e+00 0 0.000e+00 @@ -408,8 +408,8 @@ Polyhalite -7.21 -20.95 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 14 - Gamma iterations = 3 + Iterations = 20 + Gamma iterations = 5 Osmotic coefficient = 0.91486 Density of water = 0.99706 Total H = 3.901324e+01 @@ -458,7 +458,7 @@ S(6) 4.345e-02 Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.13 -14.01 -10.88 Mg(OH)2 Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 @@ -520,7 +520,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.66 -4.89 -4.22 0.000e+00 0 0.000e+00 Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.246e-05 -Calcite 0.00 -8.41 -8.41 3.020e-04 3.365e-04 3.451e-05 +Calcite -0.00 -8.41 -8.41 3.020e-04 3.365e-04 3.451e-05 Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00 Epsomite -2.35 -4.23 -1.88 0.000e+00 0 0.000e+00 Glauberite -2.57 -7.81 -5.25 0.000e+00 0 0.000e+00 @@ -558,8 +558,8 @@ Polyhalite -6.65 -20.39 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 7 - Gamma iterations = 3 + Iterations = 15 + Gamma iterations = 5 Osmotic coefficient = 0.92627 Density of water = 0.99706 Total H = 3.101324e+01 @@ -586,7 +586,7 @@ Ca 1.970e-02 Cl 1.049e+00 Cl- 1.049e+00 6.161e-01 0.021 -0.210 -0.231 19.08 K 1.775e-02 - K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 10.02 + K+ 1.775e-02 1.112e-02 -1.751 -1.954 -0.203 10.01 Mg 1.005e-01 Mg+2 1.005e-01 2.751e-02 -0.998 -1.561 -0.563 -19.97 MgCO3 1.952e-05 1.952e-05 -4.709 -4.709 0.000 -17.09 @@ -608,7 +608,7 @@ S(6) 5.466e-02 Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.13 -14.01 -10.88 Mg(OH)2 Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 @@ -670,7 +670,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.49 -4.72 -4.22 0.000e+00 0 0.000e+00 Bischofite -6.14 -1.68 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.099e-05 -Calcite 0.00 -8.41 -8.41 3.365e-04 3.696e-04 3.312e-05 +Calcite -0.00 -8.41 -8.41 3.365e-04 3.696e-04 3.312e-05 Carnallite -7.93 -3.60 4.33 0.000e+00 0 0.000e+00 Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00 Glauberite -2.11 -7.36 -5.25 0.000e+00 0 0.000e+00 @@ -708,8 +708,8 @@ Polyhalite -5.88 -19.62 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 + Iterations = 16 + Gamma iterations = 5 Osmotic coefficient = 0.94891 Density of water = 0.99706 Total H = 2.301324e+01 @@ -758,7 +758,7 @@ S(6) 7.366e-02 Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.11 -13.99 -10.88 Mg(OH)2 Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 @@ -848,7 +848,7 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00 pH = 7.588 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 148315 - Density (g/cm3) = 1.09027 + Density (g/cm3) = 1.09026 Volume (L) = 0.14206 Activity of water = 0.923 Ionic strength = 2.744e+00 @@ -858,8 +858,8 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 11 - Gamma iterations = 4 + Iterations = 18 + Gamma iterations = 5 Osmotic coefficient = 1.00525 Density of water = 0.99706 Total H = 1.501023e+01 @@ -877,7 +877,7 @@ Polyhalite -4.85 -18.59 -13.74 0.000e+00 0 0.000e+00 Br 3.255e-03 Br- 3.255e-03 2.101e-03 -2.487 -2.677 -0.190 26.34 C(4) 5.010e-04 - HCO3- 4.499e-04 1.783e-04 -3.347 -3.749 -0.402 31.12 + HCO3- 4.499e-04 1.783e-04 -3.347 -3.749 -0.402 31.13 MgCO3 2.549e-05 2.549e-05 -4.594 -4.594 0.000 -17.09 CO3-2 1.836e-05 3.159e-07 -4.736 -6.500 -1.764 3.96 CO2 7.285e-06 1.096e-05 -5.138 -4.960 0.177 30.26 @@ -1008,8 +1008,8 @@ Polyhalite -4.63 -18.37 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 8 - Gamma iterations = 3 + Iterations = 16 + Gamma iterations = 5 Osmotic coefficient = 1.03297 Density of water = 0.99706 Total H = 1.300694e+01 @@ -1158,8 +1158,8 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 8 - Gamma iterations = 3 + Iterations = 17 + Gamma iterations = 5 Osmotic coefficient = 1.07237 Density of water = 0.99706 Total H = 1.100345e+01 @@ -1177,9 +1177,9 @@ Polyhalite -4.34 -18.08 -13.74 0.000e+00 0 0.000e+00 Br 4.440e-03 Br- 4.440e-03 3.019e-03 -2.353 -2.520 -0.168 26.59 C(4) 5.121e-04 - HCO3- 4.409e-04 1.530e-04 -3.356 -3.815 -0.460 33.01 + HCO3- 4.409e-04 1.530e-04 -3.356 -3.815 -0.460 33.02 MgCO3 4.296e-05 4.296e-05 -4.367 -4.367 0.000 -17.09 - CO3-2 2.185e-05 2.411e-07 -4.661 -6.618 -1.957 5.44 + CO3-2 2.185e-05 2.411e-07 -4.661 -6.618 -1.957 5.45 CO2 6.345e-06 1.096e-05 -5.198 -4.960 0.237 30.26 Ca 3.016e-02 Ca+2 3.016e-02 1.627e-02 -1.521 -1.789 -0.268 -15.20 @@ -1194,7 +1194,7 @@ Mg 2.832e-01 Na 2.566e+00 Na+ 2.566e+00 2.421e+00 0.409 0.384 -0.025 0.70 S(6) 1.294e-01 - SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 24.12 + SO4-2 1.294e-01 2.037e-03 -0.888 -2.691 -1.803 24.13 HSO4- 1.094e-08 5.638e-09 -7.961 -8.249 -0.288 41.74 ------------------------------Saturation indices------------------------------- @@ -1274,7 +1274,7 @@ Calcite 0.00 -8.41 -8.41 4.053e-04 4.082e-04 2.944e-06 Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00 Epsomite -1.73 -3.61 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.91 -6.15 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 2.447e-03 3.361e-03 9.141e-04 +Gypsum -0.00 -4.58 -4.58 2.447e-03 3.361e-03 9.141e-04 Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00 Hexahydrite -1.91 -3.54 -1.63 0.000e+00 0 0.000e+00 Kieserite -3.10 -3.22 -0.12 0.000e+00 0 0.000e+00 @@ -1308,8 +1308,8 @@ Polyhalite -3.95 -17.69 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 4 + Iterations = 17 + Gamma iterations = 5 Osmotic coefficient = 1.13202 Density of water = 0.99706 Total H = 8.999797e+00 @@ -1366,7 +1366,7 @@ S(6) 1.469e-01 Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.57 -0.06 1.50 H2O Halite -0.72 0.85 1.57 NaCl Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O @@ -1420,7 +1420,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.17 -4.40 -4.22 0.000e+00 0 0.000e+00 Bischofite -4.07 0.39 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.598e-06 -Calcite -0.00 -8.41 -8.41 4.082e-04 4.086e-04 3.617e-07 +Calcite 0.00 -8.41 -8.41 4.082e-04 4.086e-04 3.617e-07 Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00 Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.53 -5.78 -5.25 0.000e+00 0 0.000e+00 @@ -1458,8 +1458,8 @@ Polyhalite -3.34 -17.09 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 11 - Gamma iterations = 4 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.23104 Density of water = 0.99706 Total H = 6.996171e+00 @@ -1494,7 +1494,7 @@ Mg 4.454e-01 Na 4.036e+00 Na+ 4.036e+00 5.415e+00 0.606 0.734 0.128 1.32 S(6) 1.746e-01 - SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 26.50 + SO4-2 1.746e-01 1.436e-03 -0.758 -2.843 -2.085 26.51 HSO4- 1.061e-08 4.957e-09 -7.974 -8.305 -0.330 42.00 ------------------------------Saturation indices------------------------------- @@ -1508,7 +1508,7 @@ S(6) 1.746e-01 Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O Brucite -2.38 -13.26 -10.88 Mg(OH)2 Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 @@ -1570,12 +1570,12 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.09 -4.32 -4.22 0.000e+00 0 0.000e+00 Bischofite -3.42 1.03 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.362e-06 -Calcite 0.00 -8.41 -8.41 4.086e-04 4.004e-04 -8.136e-06 +Calcite -0.00 -8.41 -8.41 4.086e-04 4.004e-04 -8.136e-06 Carnallite -3.74 0.59 4.33 0.000e+00 0 0.000e+00 Epsomite -1.31 -3.19 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.02 -5.27 -5.25 0.000e+00 0 0.000e+00 Gypsum 0.00 -4.58 -4.58 4.268e-03 4.966e-03 6.990e-04 -Halite 0.00 1.57 1.57 0.000e+00 2.327e-02 2.327e-02 +Halite -0.00 1.57 1.57 0.000e+00 2.327e-02 2.327e-02 Hexahydrite -1.42 -3.06 -1.63 0.000e+00 0 0.000e+00 Kieserite -2.28 -2.40 -0.12 0.000e+00 0 0.000e+00 Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00 @@ -1608,8 +1608,8 @@ Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 - Iterations = 15 - Gamma iterations = 5 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.37578 Density of water = 0.99706 Total H = 4.993375e+00 @@ -1627,7 +1627,7 @@ Polyhalite -2.40 -16.14 -13.74 0.000e+00 0 0.000e+00 Br 9.785e-03 Br- 9.785e-03 8.930e-03 -2.009 -2.049 -0.040 27.34 C(4) 9.143e-04 - HCO3- 5.083e-04 8.949e-05 -3.294 -4.048 -0.754 40.27 + HCO3- 5.083e-04 8.949e-05 -3.294 -4.048 -0.754 40.28 MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09 CO3-2 3.187e-05 9.918e-08 -4.497 -7.004 -2.507 10.45 CO2 3.709e-06 1.096e-05 -5.431 -4.960 0.471 30.26 @@ -1636,13 +1636,13 @@ Ca 1.054e-02 Cl 5.998e+00 Cl- 5.998e+00 3.852e+00 0.778 0.586 -0.192 20.28 K 1.103e-01 - K+ 1.103e-01 9.444e-02 -0.958 -1.025 -0.067 12.71 + K+ 1.103e-01 9.444e-02 -0.958 -1.025 -0.067 12.72 Mg 6.241e-01 Mg+2 6.235e-01 4.407e+00 -0.205 0.644 0.849 -17.19 MgCO3 3.704e-04 3.704e-04 -3.431 -3.431 0.000 -17.09 MgOH+ 1.864e-04 1.226e-04 -3.730 -3.911 -0.182 (0) Na 5.138e+00 - Na+ 5.138e+00 9.646e+00 0.711 0.984 0.274 1.79 + Na+ 5.138e+00 9.646e+00 0.711 0.984 0.274 1.80 S(6) 2.291e-01 SO4-2 2.291e-01 1.211e-03 -0.640 -2.917 -2.277 28.20 HSO4- 1.093e-08 4.766e-09 -7.961 -8.322 -0.360 42.17 @@ -1658,7 +1658,7 @@ S(6) 2.291e-01 Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.96 -12.84 -10.88 Mg(OH)2 Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -3.74 0.59 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2 @@ -1668,7 +1668,7 @@ S(6) 2.291e-01 Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.63 -0.13 1.50 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O Kalicinite -5.35 -15.41 -10.06 KHCO3 @@ -1720,11 +1720,11 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.08 -4.31 -4.22 0.000e+00 0 0.000e+00 Bischofite -3.11 1.34 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.270e-06 -Calcite -0.00 -8.41 -8.41 4.004e-04 3.970e-04 -3.400e-06 +Calcite 0.00 -8.41 -8.41 4.004e-04 3.970e-04 -3.400e-06 Carnallite -3.17 1.16 4.33 0.000e+00 0 0.000e+00 Epsomite -0.99 -2.87 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 0.000e+00 2.034e-03 2.034e-03 -Gypsum 0.00 -4.58 -4.58 4.966e-03 3.182e-03 -1.784e-03 +Glauberite 0.00 -5.25 -5.25 0.000e+00 2.034e-03 2.034e-03 +Gypsum -0.00 -4.58 -4.58 4.966e-03 3.182e-03 -1.784e-03 Halite -0.00 1.57 1.57 2.327e-02 1.303e-01 1.071e-01 Hexahydrite -1.10 -2.73 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.93 -2.05 -0.12 0.000e+00 0 0.000e+00 @@ -1758,8 +1758,8 @@ Polyhalite -1.50 -15.25 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 - Iterations = 12 - Gamma iterations = 4 + Iterations = 25 + Gamma iterations = 6 Osmotic coefficient = 1.45089 Density of water = 0.99706 Total H = 3.000512e+00 @@ -1771,7 +1771,7 @@ Polyhalite -1.50 -15.25 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.275e-06 1.848e-07 -5.895 -6.733 -0.839 6.03 + OH- 1.275e-06 1.848e-07 -5.895 -6.733 -0.839 6.02 H+ 4.083e-09 3.983e-08 -8.389 -7.400 0.989 0.00 H2O 5.551e+01 7.307e-01 1.744 -0.136 0.000 18.07 Br 1.628e-02 @@ -1782,7 +1782,7 @@ C(4) 1.489e-03 CO3-2 6.550e-05 1.053e-07 -4.184 -6.978 -2.794 11.26 CO2 3.528e-06 1.096e-05 -5.453 -4.960 0.492 30.26 Ca 8.447e-03 - Ca+2 8.447e-03 3.727e-02 -2.073 -1.429 0.645 -13.50 + Ca+2 8.447e-03 3.727e-02 -2.073 -1.429 0.645 -13.51 Cl 6.020e+00 Cl- 6.020e+00 3.970e+00 0.780 0.599 -0.181 20.37 K 1.835e-01 @@ -1808,15 +1808,15 @@ S(6) 2.968e-01 Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.62 -12.50 -10.88 Mg(OH)2 Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -3.17 1.16 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2 Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.64 -0.14 1.50 H2O Halite -0.00 1.57 1.57 NaCl Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O @@ -1870,11 +1870,11 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.08 -4.30 -4.22 0.000e+00 0 0.000e+00 Bischofite -2.98 1.47 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06 -Calcite -0.00 -8.41 -8.41 3.970e-04 3.941e-04 -2.972e-06 +Calcite 0.00 -8.41 -8.41 3.970e-04 3.941e-04 -2.972e-06 Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00 Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.25 -5.25 2.034e-03 2.551e-03 5.174e-04 -Gypsum 0.00 -4.58 -4.58 3.182e-03 2.724e-03 -4.587e-04 +Gypsum -0.00 -4.58 -4.58 3.182e-03 2.724e-03 -4.587e-04 Halite -0.00 1.57 1.57 1.303e-01 1.569e-01 2.656e-02 Hexahydrite -0.98 -2.61 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.79 -1.91 -0.12 0.000e+00 0 0.000e+00 @@ -1908,8 +1908,8 @@ Polyhalite -1.16 -14.91 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 - Iterations = 9 - Gamma iterations = 3 + Iterations = 22 + Gamma iterations = 6 Osmotic coefficient = 1.49143 Density of water = 0.99706 Total H = 2.502346e+00 @@ -1958,7 +1958,7 @@ S(6) 3.303e-01 Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.49 -12.37 -10.88 Mg(OH)2 Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.94 1.39 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2 @@ -1966,7 +1966,7 @@ S(6) 3.303e-01 Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.64 -0.14 1.50 H2O Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O @@ -2023,9 +2023,9 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.506e-06 Calcite -0.00 -8.41 -8.41 3.941e-04 3.876e-04 -6.469e-06 Carnallite -2.64 1.69 4.33 0.000e+00 0 0.000e+00 Epsomite -0.71 -2.59 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.551e-03 2.909e-03 3.576e-04 -Gypsum -0.00 -4.58 -4.58 2.724e-03 2.427e-03 -2.966e-04 -Halite 0.00 1.57 1.57 1.569e-01 1.834e-01 2.651e-02 +Glauberite -0.00 -5.25 -5.25 2.551e-03 2.909e-03 3.576e-04 +Gypsum 0.00 -4.58 -4.58 2.724e-03 2.427e-03 -2.966e-04 +Halite -0.00 1.57 1.57 1.569e-01 1.834e-01 2.651e-02 Hexahydrite -0.81 -2.45 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.60 -1.72 -0.12 0.000e+00 0 0.000e+00 Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00 @@ -2048,7 +2048,7 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00 pH = 7.406 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 515133 - Density (g/cm3) = 1.23219 + Density (g/cm3) = 1.23221 Volume (L) = 0.02068 Activity of water = 0.716 Ionic strength = 8.890e+00 @@ -2058,8 +2058,8 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 - Iterations = 10 - Gamma iterations = 4 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.55543 Density of water = 0.99706 Total H = 2.003533e+00 @@ -2071,18 +2071,18 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.883e-06 1.836e-07 -5.725 -6.736 -1.011 6.97 + OH- 1.883e-06 1.836e-07 -5.725 -6.736 -1.011 6.96 H+ 3.323e-09 3.927e-08 -8.479 -7.406 1.073 0.00 H2O 5.551e+01 7.157e-01 1.744 -0.145 0.000 18.07 Br 2.439e-02 Br- 2.439e-02 2.652e-02 -1.613 -1.576 0.036 27.59 C(4) 2.599e-03 MgCO3 1.718e-03 1.718e-03 -2.765 -2.765 0.000 -17.09 - HCO3- 7.320e-04 9.100e-05 -3.135 -4.041 -0.905 43.25 - CO3-2 1.452e-04 1.061e-07 -3.838 -6.974 -3.136 12.31 + HCO3- 7.320e-04 9.100e-05 -3.135 -4.041 -0.905 43.24 + CO3-2 1.452e-04 1.061e-07 -3.838 -6.974 -3.136 12.30 CO2 3.281e-06 1.096e-05 -5.484 -4.960 0.524 30.26 Ca 6.539e-03 - Ca+2 6.539e-03 3.698e-02 -2.185 -1.432 0.753 -13.17 + Ca+2 6.539e-03 3.698e-02 -2.185 -1.432 0.753 -13.18 Cl 6.075e+00 Cl- 6.075e+00 4.154e+00 0.784 0.618 -0.165 20.47 K 2.748e-01 @@ -2094,7 +2094,7 @@ Mg 1.555e+00 Na 3.609e+00 Na+ 3.609e+00 8.943e+00 0.557 0.951 0.394 2.20 S(6) 3.893e-01 - SO4-2 3.893e-01 1.387e-03 -0.410 -2.858 -2.448 29.58 + SO4-2 3.893e-01 1.387e-03 -0.410 -2.858 -2.448 29.57 HSO4- 8.131e-09 5.188e-09 -8.090 -8.285 -0.195 42.29 ------------------------------Saturation indices------------------------------- @@ -2115,10 +2115,10 @@ S(6) 3.893e-01 Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.65 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O Kalicinite -4.90 -14.95 -10.06 KHCO3 @@ -2170,7 +2170,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.05 -4.28 -4.22 0.000e+00 0 0.000e+00 Bischofite -2.64 1.82 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.362e-06 -Calcite 0.00 -8.41 -8.41 3.876e-04 3.777e-04 -9.938e-06 +Calcite -0.00 -8.41 -8.41 3.876e-04 3.777e-04 -9.938e-06 Carnallite -2.35 1.98 4.33 0.000e+00 0 0.000e+00 Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00 Glauberite 0.00 -5.25 -5.25 2.909e-03 2.946e-03 3.731e-05 @@ -2198,7 +2198,7 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00 pH = 7.410 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 539390 - Density (g/cm3) = 1.24050 + Density (g/cm3) = 1.24052 Volume (L) = 0.01709 Activity of water = 0.704 Ionic strength = 9.513e+00 @@ -2208,8 +2208,8 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 - Iterations = 10 - Gamma iterations = 4 + Iterations = 24 + Gamma iterations = 6 Osmotic coefficient = 1.62789 Density of water = 0.99706 Total H = 1.651494e+00 @@ -2221,15 +2221,15 @@ Polyhalite -0.27 -14.01 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.395e-06 1.822e-07 -5.621 -6.739 -1.119 7.63 + OH- 2.395e-06 1.822e-07 -5.621 -6.739 -1.119 7.62 H+ 2.854e-09 3.893e-08 -8.545 -7.410 1.135 0.00 H2O 5.551e+01 7.041e-01 1.744 -0.152 0.000 18.07 Br 2.959e-02 Br- 2.959e-02 3.424e-02 -1.529 -1.465 0.063 27.69 C(4) 3.729e-03 MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09 - HCO3- 8.487e-04 9.030e-05 -3.071 -4.044 -0.973 44.45 - CO3-2 2.356e-04 1.062e-07 -3.628 -6.974 -3.346 13.04 + HCO3- 8.487e-04 9.030e-05 -3.071 -4.044 -0.973 44.43 + CO3-2 2.356e-04 1.062e-07 -3.628 -6.974 -3.346 13.03 CO2 3.098e-06 1.096e-05 -5.509 -4.960 0.549 30.26 Ca 5.448e-03 Ca+2 5.448e-03 3.695e-02 -2.264 -1.432 0.831 -12.94 @@ -2238,13 +2238,13 @@ Cl 6.117e+00 K 3.334e-01 K+ 3.334e-01 3.410e-01 -0.477 -0.467 0.010 13.65 Mg 1.887e+00 - Mg+2 1.883e+00 2.935e+01 0.275 1.468 1.193 -16.26 + Mg+2 1.883e+00 2.935e+01 0.275 1.468 1.193 -16.27 MgCO3 2.642e-03 2.642e-03 -2.578 -2.578 0.000 -17.09 MgOH+ 9.920e-04 8.242e-04 -3.003 -3.084 -0.080 (0) Na 3.121e+00 - Na+ 3.121e+00 8.652e+00 0.494 0.937 0.443 2.36 + Na+ 3.121e+00 8.652e+00 0.494 0.937 0.443 2.35 S(6) 4.667e-01 - SO4-2 4.667e-01 1.434e-03 -0.331 -2.843 -2.512 30.10 + SO4-2 4.667e-01 1.434e-03 -0.331 -2.843 -2.512 30.09 HSO4- 7.368e-09 5.319e-09 -8.133 -8.274 -0.142 42.34 ------------------------------Saturation indices------------------------------- @@ -2258,7 +2258,7 @@ S(6) 4.667e-01 Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O Brucite -1.13 -12.01 -10.88 Mg(OH)2 Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 + Calcite -0.00 -8.41 -8.41 CaCO3 Carnallite -2.35 1.98 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 @@ -2324,7 +2324,7 @@ Calcite -0.00 -8.41 -8.41 3.777e-04 3.731e-04 -4.596e-06 Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00 Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.25 -5.25 2.946e-03 2.894e-03 -5.167e-05 -Gypsum -0.00 -4.58 -4.58 2.437e-03 2.503e-03 6.638e-05 +Gypsum 0.00 -4.58 -4.58 2.437e-03 2.503e-03 6.638e-05 Halite -0.00 1.57 1.57 2.020e-01 2.073e-01 5.297e-03 Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.34 -1.46 -0.12 0.000e+00 0 0.000e+00 @@ -2358,8 +2358,8 @@ Polyhalite -0.11 -13.86 -13.74 0.000e+00 0 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 - Iterations = 8 - Gamma iterations = 3 + Iterations = 42 + Gamma iterations = 8 Osmotic coefficient = 1.65552 Density of water = 0.99706 Total H = 1.551229e+00 @@ -2416,7 +2416,7 @@ S(6) 4.995e-01 Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O @@ -2478,7 +2478,7 @@ Gypsum 0.00 -4.58 -4.58 2.503e-03 2.540e-03 3.668e-05 Halite -0.00 1.57 1.57 2.073e-01 2.128e-01 5.477e-03 Hexahydrite -0.54 -2.18 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.26 -1.39 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04 +Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04 -----------------------------Solution composition------------------------------ @@ -2508,8 +2508,8 @@ Polyhalite -0.00 -13.74 -13.74 0.000e+00 1.399e-04 1.399e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 - Iterations = 8 - Gamma iterations = 3 + Iterations = 22 + Gamma iterations = 6 Osmotic coefficient = 1.68640 Density of water = 0.99706 Total H = 1.450522e+00 @@ -2584,7 +2584,7 @@ S(6) 5.348e-01 Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.67 0.23 0.90 KCl @@ -2625,7 +2625,7 @@ Carnallite -2.14 2.19 4.33 0.000e+00 0 0.000e+00 Epsomite -0.40 -2.29 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.00 -5.25 -5.25 2.592e-03 1.882e-03 -7.103e-04 Gypsum -0.00 -4.58 -4.58 2.540e-03 2.479e-03 -6.092e-05 -Halite 0.00 1.57 1.57 2.128e-01 2.186e-01 5.797e-03 +Halite -0.00 1.57 1.57 2.128e-01 2.186e-01 5.797e-03 Hexahydrite -0.49 -2.12 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.20 -1.32 -0.12 0.000e+00 0 0.000e+00 Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04 @@ -2648,7 +2648,7 @@ Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04 pH = 7.411 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 563614 - Density (g/cm3) = 1.24996 + Density (g/cm3) = 1.24995 Volume (L) = 0.01400 Activity of water = 0.690 Ionic strength = 1.022e+01 @@ -2658,8 +2658,8 @@ Polyhalite -0.00 -13.74 -13.74 1.399e-04 5.319e-04 3.920e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 - Iterations = 9 - Gamma iterations = 3 + Iterations = 20 + Gamma iterations = 6 Osmotic coefficient = 1.72044 Density of water = 0.99706 Total H = 1.349198e+00 @@ -2718,7 +2718,7 @@ S(6) 5.679e-01 Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O Kalicinite -4.79 -14.85 -10.06 KHCO3 @@ -2773,12 +2773,12 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.689e-07 Calcite 0.00 -8.41 -8.41 3.636e-04 3.573e-04 -6.271e-06 Carnallite -2.11 2.22 4.33 0.000e+00 0 0.000e+00 Epsomite -0.35 -2.23 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 1.882e-03 1.168e-03 -7.140e-04 +Glauberite 0.00 -5.25 -5.25 1.882e-03 1.168e-03 -7.140e-04 Gypsum 0.00 -4.58 -4.58 2.479e-03 2.468e-03 -1.114e-05 Halite -0.00 1.57 1.57 2.186e-01 2.244e-01 5.779e-03 Hexahydrite -0.43 -2.06 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.12 -1.24 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04 +Polyhalite -0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04 -----------------------------Solution composition------------------------------ @@ -2798,7 +2798,7 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04 pH = 7.409 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 571695 - Density (g/cm3) = 1.25344 + Density (g/cm3) = 1.25343 Volume (L) = 0.01295 Activity of water = 0.685 Ionic strength = 1.050e+01 @@ -2808,8 +2808,8 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-04 9.017e-04 3.697e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 - Iterations = 9 - Gamma iterations = 3 + Iterations = 21 + Gamma iterations = 6 Osmotic coefficient = 1.76136 Density of water = 0.99706 Total H = 1.247764e+00 @@ -2865,7 +2865,7 @@ S(6) 6.105e-01 Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.16 1.50 H2O Halite -0.00 1.57 1.57 NaCl @@ -2884,7 +2884,7 @@ S(6) 6.105e-01 Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.75 0.15 0.90 KCl @@ -2923,9 +2923,9 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.265e-07 Calcite 0.00 -8.41 -8.41 3.573e-04 3.523e-04 -5.004e-06 Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00 Epsomite -0.31 -2.19 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 1.168e-03 7.331e-04 -4.345e-04 +Glauberite -0.00 -5.25 -5.25 1.168e-03 7.331e-04 -4.345e-04 Gypsum 0.00 -4.58 -4.58 2.468e-03 2.493e-03 2.524e-05 -Halite 0.00 1.57 1.57 2.244e-01 2.279e-01 3.459e-03 +Halite -0.00 1.57 1.57 2.244e-01 2.279e-01 3.459e-03 Hexahydrite -0.39 -2.02 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.06 -1.19 -0.12 0.000e+00 0 0.000e+00 Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04 @@ -2958,8 +2958,8 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 - Iterations = 7 - Gamma iterations = 3 + Iterations = 66 + Gamma iterations = 10 Osmotic coefficient = 1.79008 Density of water = 0.99706 Total H = 1.186825e+00 @@ -2971,7 +2971,7 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-04 1.111e-03 2.095e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.802e-06 1.758e-07 -5.420 -6.755 -1.335 8.86 + OH- 3.802e-06 1.758e-07 -5.420 -6.755 -1.335 8.87 H+ 2.149e-09 3.904e-08 -8.668 -7.408 1.259 0.00 H2O 5.551e+01 6.811e-01 1.744 -0.167 0.000 18.07 Br 4.117e-02 @@ -3015,10 +3015,10 @@ S(6) 6.423e-01 Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl + Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O Kalicinite -4.87 -14.93 -10.06 KHCO3 @@ -3070,15 +3070,15 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.02 -4.24 -4.22 0.000e+00 0 0.000e+00 Bischofite -2.28 2.17 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.712e-07 -Calcite -0.00 -8.41 -8.41 3.523e-04 3.460e-04 -6.314e-06 +Calcite 0.00 -8.41 -8.41 3.523e-04 3.460e-04 -6.314e-06 Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00 Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 7.331e-04 2.896e-04 -4.435e-04 +Glauberite 0.00 -5.25 -5.25 7.331e-04 2.896e-04 -4.435e-04 Gypsum 0.00 -4.58 -4.58 2.493e-03 2.549e-03 5.643e-05 Halite -0.00 1.57 1.57 2.279e-01 2.313e-01 3.455e-03 Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.12 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04 +Polyhalite 0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04 -----------------------------Solution composition------------------------------ @@ -3108,8 +3108,8 @@ Polyhalite -0.00 -13.74 -13.74 1.111e-03 1.310e-03 1.990e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 - Iterations = 8 - Gamma iterations = 3 + Iterations = 29 + Gamma iterations = 6 Osmotic coefficient = 1.82263 Density of water = 0.99706 Total H = 1.125803e+00 @@ -3158,14 +3158,14 @@ S(6) 6.806e-01 Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.76 -11.64 -10.88 Mg(OH)2 Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.07 2.26 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2 Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O Halite -0.00 1.57 1.57 NaCl @@ -3184,7 +3184,7 @@ S(6) 6.806e-01 Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.74 -14.93 -5.19 Ca(OH)2 Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.81 0.09 0.90 KCl @@ -3220,15 +3220,15 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.01 -4.23 -4.22 0.000e+00 0 0.000e+00 Bischofite -2.22 2.23 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.575e-07 -Calcite -0.00 -8.41 -8.41 3.460e-04 3.391e-04 -6.885e-06 +Calcite 0.00 -8.41 -8.41 3.460e-04 3.391e-04 -6.885e-06 Carnallite -2.04 2.29 4.33 0.000e+00 0 0.000e+00 Epsomite -0.22 -2.10 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.01 -5.26 -5.25 2.896e-04 0 -2.896e-04 -Gypsum 0.00 -4.58 -4.58 2.549e-03 2.505e-03 -4.397e-05 +Gypsum -0.00 -4.58 -4.58 2.549e-03 2.505e-03 -4.397e-05 Halite -0.00 1.57 1.57 2.313e-01 2.345e-01 3.211e-03 Hexahydrite -0.29 -1.93 -1.63 0.000e+00 0 0.000e+00 Kieserite -0.94 -1.06 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04 +Polyhalite -0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04 -----------------------------Solution composition------------------------------ @@ -3258,8 +3258,8 @@ Polyhalite 0.00 -13.74 -13.74 1.310e-03 1.483e-03 1.723e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52 - Iterations = 8 - Gamma iterations = 3 + Iterations = 28 + Gamma iterations = 6 Osmotic coefficient = 1.86189 Density of water = 0.99706 Total H = 1.065289e+00 @@ -3294,7 +3294,7 @@ Mg 2.771e+00 Na 2.068e+00 Na+ 2.068e+00 8.088e+00 0.316 0.908 0.592 2.76 S(6) 7.123e-01 - SO4-2 7.123e-01 1.450e-03 -0.147 -2.839 -2.691 31.40 + SO4-2 7.123e-01 1.450e-03 -0.147 -2.839 -2.691 31.39 HSO4- 5.567e-09 5.479e-09 -8.254 -8.261 -0.007 42.44 ------------------------------Saturation indices------------------------------- @@ -3308,7 +3308,7 @@ S(6) 7.123e-01 Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.71 -11.59 -10.88 Mg(OH)2 Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -2.04 2.29 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2 @@ -3316,7 +3316,7 @@ S(6) 7.123e-01 Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2 Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.68 -0.17 1.50 H2O Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O @@ -3334,7 +3334,7 @@ S(6) 7.123e-01 Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.74 -14.93 -5.19 Ca(OH)2 Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.84 0.06 0.90 KCl @@ -3380,11 +3380,11 @@ Calcite 0.00 -8.41 -8.41 3.391e-04 3.334e-04 -5.702e-06 Carnallite -1.98 2.35 4.33 0.000e+00 0 0.000e+00 Epsomite -0.19 -2.07 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.04 -5.29 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.00 -4.58 -4.58 2.505e-03 5.543e-04 -1.951e-03 +Gypsum 0.00 -4.58 -4.58 2.505e-03 5.543e-04 -1.951e-03 Halite -0.00 1.57 1.57 2.345e-01 2.370e-01 2.431e-03 Hexahydrite -0.26 -1.90 -1.63 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.01 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04 +Polyhalite 0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04 -----------------------------Solution composition------------------------------ @@ -3414,8 +3414,8 @@ Polyhalite -0.00 -13.74 -13.74 1.483e-03 1.606e-03 1.235e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 - Iterations = 17 - Gamma iterations = 17 + Iterations = 11 + Gamma iterations = 11 Osmotic coefficient = 1.90536 Density of water = 0.99706 Total H = 1.012599e+00 @@ -3472,7 +3472,7 @@ S(6) 7.214e-01 Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2 Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O Halite -0.00 1.57 1.57 NaCl Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O @@ -3490,7 +3490,7 @@ S(6) 7.214e-01 Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.75 -14.94 -5.19 Ca(OH)2 Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.85 0.05 0.90 KCl @@ -3526,7 +3526,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Anhydrite -0.00 -4.22 -4.22 1.713e-03 2.052e-03 3.394e-04 Bischofite -2.06 2.40 4.46 0.000e+00 0 0.000e+00 CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 7.772e-07 -Calcite -0.00 -8.41 -8.41 3.334e-04 3.219e-04 -1.151e-05 +Calcite 0.00 -8.41 -8.41 3.334e-04 3.219e-04 -1.151e-05 Carnallite -1.89 2.44 4.33 0.000e+00 0 0.000e+00 Epsomite -0.16 -2.04 -1.88 0.000e+00 0 0.000e+00 Glauberite -0.09 -5.34 -5.25 0.000e+00 0 0.000e+00 @@ -3554,7 +3554,7 @@ Polyhalite 0.00 -13.74 -13.74 1.606e-03 1.721e-03 1.152e-04 pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 620182 - Density (g/cm3) = 1.26828 + Density (g/cm3) = 1.26827 Volume (L) = 0.00993 Activity of water = 0.655 Ionic strength = 1.167e+01 @@ -3564,8 +3564,8 @@ Polyhalite 0.00 -13.74 -13.74 1.606e-03 1.721e-03 1.152e-04 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.250e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 - Iterations = 8 - Gamma iterations = 3 + Iterations = 33 + Gamma iterations = 6 Osmotic coefficient = 1.96085 Density of water = 0.99706 Total H = 9.543554e-01 @@ -3592,7 +3592,7 @@ Ca 2.841e-03 Cl 6.221e+00 Cl- 6.221e+00 4.787e+00 0.794 0.680 -0.114 20.76 K 1.765e-01 - K+ 1.765e-01 2.284e-01 -0.753 -0.641 0.112 14.57 + K+ 1.765e-01 2.284e-01 -0.753 -0.641 0.112 14.58 Mg 3.065e+00 Mg+2 3.053e+00 1.380e+02 0.485 2.140 1.655 -15.35 MgCO3 9.875e-03 9.875e-03 -2.005 -2.005 0.000 -17.09 @@ -3614,7 +3614,7 @@ S(6) 7.367e-01 Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O Brucite -0.59 -11.47 -10.88 Mg(OH)2 Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 + Calcite 0.00 -8.41 -8.41 CaCO3 Carnallite -1.89 2.44 4.33 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2 @@ -3657,6 +3657,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.81 Seconds. +End of Run after 0.89 Seconds. ------------------------------ diff --git a/ex18.out b/ex18.out index 1a87944f..a2d6e408 100644 --- a/ex18.out +++ b/ex18.out @@ -119,7 +119,7 @@ Initial solution 1. Recharge number 3 pe = 0.000 Specific Conductance (uS/cm, 9 oC) = 272 Density (g/cm3) = 0.99999 - Volume (L) = 1.00058 + Volume (L) = 1.00057 Activity of water = 1.000 Ionic strength = 6.547e-03 Mass of water (kg) = 1.000e+00 @@ -137,33 +137,33 @@ Initial solution 1. Recharge number 3 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.094e-07 1.005e-07 -6.961 -6.998 -0.037 -5.15 + OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.26 + HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.01 CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 35.36 - MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.94 - CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.97 - CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.15 + MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 + CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 + CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.79 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) - NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11 + NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41 FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) - NaCO3- 6.888e-10 6.351e-10 -9.162 -9.197 -0.035 -3.74 + NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67 Ca 1.200e-03 - Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.05 - CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.97 + Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 + CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 - CaOH+ 5.308e-09 4.900e-09 -8.275 -8.310 -0.035 (0) + CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0) CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) Cl 2.000e-05 - Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.39 + Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) Fe(2) 1.000e-06 - Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -21.63 + Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.19 FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0) @@ -175,29 +175,30 @@ Fe(2) 1.000e-06 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 8.22 + K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0) Mg 1.010e-03 - Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -20.96 - MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.94 + Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10 + MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) Na 2.000e-05 - Na+ 1.983e-05 1.825e-05 -4.703 -4.739 -0.036 -2.09 - NaHCO3 1.610e-07 1.612e-07 -6.793 -6.793 0.001 26.11 - NaSO4- 8.811e-09 8.124e-09 -8.055 -8.090 -0.035 27.88 - NaCO3- 6.888e-10 6.351e-10 -9.162 -9.197 -0.035 -3.74 + Na+ 1.982e-05 1.825e-05 -4.703 -4.739 -0.036 -2.33 + NaHCO3 1.719e-07 1.721e-07 -6.765 -6.764 0.001 19.41 + NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16 + NaCO3- 3.459e-10 3.190e-10 -9.461 -9.496 -0.035 -2.67 + NaOH 1.885e-22 1.888e-22 -21.725 -21.724 0.001 (0) 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 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 10.72 + SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.51 CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 (0) - NaSO4- 8.811e-09 8.124e-09 -8.055 -8.090 -0.035 27.88 + NaSO4- 8.809e-09 8.122e-09 -8.055 -8.090 -0.035 18.16 FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 (0) - HSO4- 2.149e-10 1.978e-10 -9.668 -9.704 -0.036 33.81 + HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) @@ -205,8 +206,8 @@ S(6) 1.600e-04 Phase SI log IAP log K(283 K, 1 atm) - Anhydrite -3.01 -7.09 -4.08 CaSO4 - Aragonite -0.20 -8.46 -8.25 CaCO3 + Anhydrite -2.97 -7.09 -4.12 CaSO4 + Aragonite -0.21 -8.46 -8.25 CaCO3 Calcite -0.05 -8.46 -8.41 CaCO3 CH2O -33.73 -33.73 0.00 CH2O CO2(g) -2.26 -3.53 -1.27 CO2 @@ -214,7 +215,7 @@ S(6) 1.600e-04 Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O H2(g) -15.13 -18.18 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O - Halite -11.02 -9.47 1.55 NaCl + Halite -11.01 -9.47 1.54 NaCl Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O O2(g) -58.39 -61.15 -2.76 O2 Siderite -0.86 -11.66 -10.79 FeCO3 @@ -241,20 +242,20 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (uS/cm, 63 oC) = 10099 + Specific Conductance (uS/cm, 63 oC) = 10081 Density (g/cm3) = 0.98527 Volume (L) = 1.02100 Activity of water = 0.999 - Ionic strength = 7.406e-02 + Ionic strength = 7.389e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.255e-03 + Total alkalinity (eq/kg) = 5.299e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (deg C) = 63.00 - Electrical balance (eq) = 3.246e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.16 + Electrical balance (eq) = 3.202e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 Iterations = 8 Total H = 1.110179e+02 - Total O = 5.560448e+01 + Total O = 5.560453e+01 ---------------------------------Redox couples--------------------------------- @@ -267,99 +268,100 @@ Initial solution 2. Mysse Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.983e-07 4.608e-07 -6.223 -6.336 -0.113 -3.51 - H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + 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 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.733e-03 3.758e-03 -2.325 -2.425 -0.100 25.47 - CO2 1.789e-03 1.820e-03 -2.747 -2.740 0.007 23.72 - CaHCO3+ 2.449e-04 1.960e-04 -3.611 -3.708 -0.097 10.78 - MgHCO3+ 6.579e-05 5.112e-05 -4.182 -4.291 -0.110 6.21 - CaCO3 1.638e-05 1.666e-05 -4.786 -4.778 0.007 -14.51 - NaHCO3 1.360e-05 1.383e-05 -4.867 -4.859 0.007 33.01 - NaCO3- 3.484e-06 2.766e-06 -5.458 -5.558 -0.100 -0.91 - CO3-2 2.806e-06 1.115e-06 -5.552 -5.953 -0.401 -2.22 - MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09 - FeHCO3+ 1.180e-08 9.261e-09 -7.928 -8.033 -0.105 (0) - FeCO3 6.481e-10 6.593e-10 -9.188 -9.181 0.007 (0) + HCO3- 4.604e-03 3.656e-03 -2.337 -2.437 -0.100 26.24 + CO2 1.740e-03 1.770e-03 -2.759 -2.752 0.007 23.72 + CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 + NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 + MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 + CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 + CO3-2 2.728e-06 1.085e-06 -5.564 -5.965 -0.401 -2.63 + MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 + NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 + FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) + FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) Ca 1.128e-02 - Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -16.59 - CaSO4 3.417e-03 3.476e-03 -2.466 -2.459 0.007 8.42 - CaHCO3+ 2.449e-04 1.960e-04 -3.611 -3.708 -0.097 10.78 - CaCO3 1.638e-05 1.666e-05 -4.786 -4.778 0.007 -14.51 - CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) - CaOH+ 2.560e-09 2.049e-09 -8.592 -8.688 -0.097 (0) + Ca+2 7.604e-03 3.039e-03 -2.119 -2.517 -0.398 -17.56 + CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 + CaHCO3+ 2.384e-04 1.909e-04 -3.623 -3.719 -0.097 10.66 + CaCO3 1.595e-05 1.622e-05 -4.797 -4.790 0.007 -14.51 + CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) + CaOH+ 2.614e-09 2.051e-09 -8.583 -8.688 -0.105 (0) Cl 1.785e-02 - Cl- 1.785e-02 1.378e-02 -1.748 -1.861 -0.112 18.29 - FeCl+ 5.977e-10 4.690e-10 -9.224 -9.329 -0.105 (0) + Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 + FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0) Fe(2) 4.000e-07 - Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0) - Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -22.14 - FeSO4 3.990e-08 4.059e-08 -7.399 -7.392 0.007 (0) - FeHCO3+ 1.180e-08 9.261e-09 -7.928 -8.033 -0.105 (0) - Fe(HS)3- 4.548e-09 3.569e-09 -8.342 -8.447 -0.105 (0) - FeCO3 6.481e-10 6.593e-10 -9.188 -9.181 0.007 (0) - FeCl+ 5.977e-10 4.690e-10 -9.224 -9.329 -0.105 (0) - FeOH+ 4.984e-10 3.934e-10 -9.302 -9.405 -0.103 (0) - Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) - FeHSO4+ 1.150e-13 9.026e-14 -12.939 -13.045 -0.105 (0) - Fe(OH)3- 6.811e-17 5.376e-17 -16.167 -16.270 -0.103 (0) + Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) + Fe+2 6.004e-08 2.467e-08 -7.222 -7.608 -0.386 -19.91 + FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) + FeHCO3+ 1.149e-08 9.017e-09 -7.940 -8.045 -0.105 (0) + Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) + FeCO3 6.311e-10 6.419e-10 -9.200 -9.193 0.007 (0) + FeCl+ 5.998e-10 4.707e-10 -9.222 -9.327 -0.105 (0) + FeOH+ 4.987e-10 3.937e-10 -9.302 -9.405 -0.103 (0) + Fe(OH)2 2.514e-13 2.557e-13 -12.600 -12.592 0.007 (0) + FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0) + Fe(OH)3- 6.814e-17 5.380e-17 -16.167 -16.269 -0.103 (0) H(0) 1.182e-09 H2 5.912e-10 6.013e-10 -9.228 -9.221 0.007 28.58 K 2.540e-03 - K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 9.94 - KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0) + K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02 + KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0) Mg 4.540e-03 - MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 - Mg+2 2.095e-03 8.660e-04 -2.679 -3.062 -0.384 -22.15 - MgHCO3+ 6.579e-05 5.112e-05 -4.182 -4.291 -0.110 6.21 - MgCO3 1.624e-06 1.652e-06 -5.789 -5.782 0.007 -17.09 - MgOH+ 3.331e-07 2.683e-07 -6.477 -6.571 -0.094 (0) + MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 + Mg+2 2.094e-03 8.664e-04 -2.679 -3.062 -0.383 -22.47 + MgHCO3+ 6.403e-05 4.976e-05 -4.194 -4.303 -0.109 6.11 + MgCO3 1.581e-06 1.608e-06 -5.801 -5.794 0.007 -17.09 + MgOH+ 3.332e-07 2.685e-07 -6.477 -6.571 -0.094 (0) Na 3.189e-02 - Na+ 3.092e-02 2.434e-02 -1.510 -1.614 -0.104 0.18 - NaSO4- 9.512e-04 7.552e-04 -3.022 -3.122 -0.100 25.83 - NaHCO3 1.360e-05 1.383e-05 -4.867 -4.859 0.007 33.01 - NaCO3- 3.484e-06 2.766e-06 -5.458 -5.558 -0.100 -0.91 + Na+ 3.074e-02 2.426e-02 -1.512 -1.615 -0.103 0.16 + NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 + NaHCO3 2.029e-04 2.064e-04 -3.693 -3.685 0.007 19.41 + NaCO3- 1.692e-07 1.343e-07 -6.772 -6.872 -0.100 1.12 + NaOH 1.099e-18 1.118e-18 -17.959 -17.952 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 S(-2) 2.600e-04 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 - Fe(HS)2 2.820e-07 2.868e-07 -6.550 -6.542 0.007 (0) - Fe(HS)3- 4.548e-09 3.569e-09 -8.342 -8.447 -0.105 (0) - S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) + Fe(HS)2 2.822e-07 2.871e-07 -6.549 -6.542 0.007 (0) + Fe(HS)3- 4.552e-09 3.572e-09 -8.342 -8.447 -0.105 (0) + S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) S(6) 1.986e-02 - SO4-2 1.297e-02 5.000e-03 -1.887 -2.301 -0.414 15.14 - CaSO4 3.417e-03 3.476e-03 -2.466 -2.459 0.007 8.42 - MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 - NaSO4- 9.512e-04 7.552e-04 -3.022 -3.122 -0.100 25.83 - KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 (0) - HSO4- 3.888e-07 3.046e-07 -6.410 -6.516 -0.106 36.61 - FeSO4 3.990e-08 4.059e-08 -7.399 -7.392 0.007 (0) - CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) - FeHSO4+ 1.150e-13 9.026e-14 -12.939 -13.045 -0.105 (0) + SO4-2 1.296e-02 5.003e-03 -1.887 -2.301 -0.413 16.30 + CaSO4 3.422e-03 3.481e-03 -2.466 -2.458 0.007 8.42 + MgSO4 2.380e-03 2.421e-03 -2.623 -2.616 0.007 6.77 + NaSO4- 9.483e-04 7.531e-04 -3.023 -3.123 -0.100 17.89 + KSO4- 1.473e-04 1.170e-04 -3.832 -3.932 -0.100 (0) + HSO4- 3.883e-07 3.047e-07 -6.411 -6.516 -0.105 41.70 + FeSO4 3.995e-08 4.064e-08 -7.398 -7.391 0.007 (0) + CaHSO4+ 1.419e-08 1.113e-08 -7.848 -7.953 -0.105 (0) + FeHSO4+ 1.151e-13 9.036e-14 -12.939 -13.044 -0.105 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(336 K, 1 atm) - Anhydrite -0.09 -4.82 -4.73 CaSO4 - Aragonite 0.20 -8.47 -8.67 CaCO3 - Calcite 0.32 -8.47 -8.79 CaCO3 - CH2O -14.59 -14.59 0.00 CH2O - CO2(g) -0.95 -2.74 -1.79 CO2 - Dolomite 0.39 -17.49 -17.87 CaMg(CO3)2 - FeS(ppt) -1.03 -4.94 -3.92 FeS + Anhydrite -0.07 -4.82 -4.75 CaSO4 + Aragonite 0.19 -8.48 -8.67 CaCO3 + Calcite 0.31 -8.48 -8.79 CaCO3 + CH2O -14.60 -14.60 0.00 CH2O + CO2(g) -0.97 -2.75 -1.79 CO2 + Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 + FeS(ppt) -1.02 -4.94 -3.92 FeS Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O H2(g) -6.08 -9.22 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.62 -10.55 -7.94 H2S - Halite -5.13 -3.47 1.66 NaCl + Halite -5.07 -3.47 1.59 NaCl Mackinawite -0.29 -4.94 -4.65 FeS Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O O2(g) -59.99 -63.06 -3.07 O2 Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.47 -13.56 -11.10 FeCO3 + Siderite -2.48 -13.57 -11.10 FeCO3 Sulfur -2.12 1.98 4.09 S Sylvite -4.59 -4.59 0.00 KCl @@ -398,7 +400,7 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.255e-03 + 0.000e+00 = 5.255e-03 + Alkalinity 5.299e-03 + 0.000e+00 = 5.299e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 @@ -408,7 +410,7 @@ Solution 2: Mysse H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.260e-03 = 3.063e-02 + Na 3.189e-02 + -1.216e-03 = 3.067e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -421,8 +423,8 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.654266 = 12.8457 - 13C CH2O -25 + 3.58938 = -21.4106 + 34S Anhydrite 13.5 + -0.617755 = 12.8822 + 13C CH2O -25 + 3.30881 = -21.6912 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum @@ -430,24 +432,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum - Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 - Calcite -2.393e-02 -2.567e-02 -2.144e-02 CaCO3 - Anhydrite 2.288e-02 2.077e-02 2.348e-02 CaSO4 - CH2O 4.142e-03 3.006e-03 5.278e-03 CH2O - Goethite 9.653e-04 6.541e-04 1.276e-03 FeOOH - Pyrite -9.659e-04 -1.276e-03 -6.561e-04 FeS2 - MgX2 -7.650e-03 -8.574e-03 -6.972e-03 MgX2 - NaX 1.530e-02 1.394e-02 1.715e-02 NaX + Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 + Calcite -2.393e-02 -2.566e-02 -2.140e-02 CaCO3 + Anhydrite 2.286e-02 2.073e-02 2.345e-02 CaSO4 + CH2O 4.094e-03 2.968e-03 5.220e-03 CH2O + Goethite 9.526e-04 6.440e-04 1.261e-03 FeOOH + Pyrite -9.532e-04 -1.260e-03 -6.460e-04 FeS2 + MgX2 -7.672e-03 -8.598e-03 -6.972e-03 MgX2 + NaX 1.534e-02 1.394e-02 1.720e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: - Fe(3) 9.653e-04 + Fe(3) 9.526e-04 H(0) -1.182e-09 - S(-2) -2.192e-03 + S(-2) -2.166e-03 -Sum of residuals (epsilons in documentation): 2.686e+00 -Sum of delta/uncertainty limit: 4.719e+00 +Sum of residuals (epsilons in documentation): 2.657e+00 +Sum of delta/uncertainty limit: 4.617e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -481,18 +483,18 @@ Solution 1: Recharge number 3 Solution 2: Mysse Input Delta Input+Delta - pH 6.610e+00 + 5.901e-02 = 6.669e+00 - Alkalinity 5.255e-03 + 0.000e+00 = 5.255e-03 + pH 6.610e+00 + 4.199e-02 = 6.652e+00 + Alkalinity 5.299e-03 + 0.000e+00 = 5.299e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -2.602e-04 = 6.610e-03 - Ca 1.128e-02 + 0.000e+00 = 1.128e-02 + C(4) 6.870e-03 + -1.798e-04 = 6.690e-03 + Ca 1.128e-02 + -5.640e-04 = 1.072e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.260e-03 = 3.063e-02 + Na 3.189e-02 + -8.766e-05 = 3.180e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -505,7 +507,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.119632 = 13.3804 + 34S Anhydrite 13.5 + -0.217935 = 13.2821 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 @@ -514,24 +516,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum - Dolomite 5.443e-03 4.995e-03 5.838e-03 CaMg(CO3)2 - Calcite -1.214e-02 -1.333e-02 -1.099e-02 CaCO3 - Anhydrite 2.252e-02 2.077e-02 2.297e-02 CaSO4 - CH2O 3.455e-03 3.006e-03 4.297e-03 CH2O - Goethite 7.820e-04 6.541e-04 1.015e-03 FeOOH - Pyrite -7.826e-04 -1.014e-03 -6.561e-04 FeS2 - Ca.75Mg.25X2 -7.650e-03 -8.574e-03 -6.972e-03 Ca.75Mg.25X2 - NaX 1.530e-02 1.394e-02 1.715e-02 NaX + Dolomite 5.589e-03 4.995e-03 5.843e-03 CaMg(CO3)2 + Calcite -1.248e-02 -1.332e-02 -1.095e-02 CaCO3 + Anhydrite 2.258e-02 2.073e-02 2.297e-02 CaSO4 + CH2O 3.579e-03 2.968e-03 4.301e-03 CH2O + Goethite 8.153e-04 6.440e-04 1.016e-03 FeOOH + Pyrite -8.159e-04 -1.015e-03 -6.460e-04 FeS2 + Ca.75Mg.25X2 -8.236e-03 -8.598e-03 -6.972e-03 Ca.75Mg.25X2 + NaX 1.647e-02 1.394e-02 1.720e-02 NaX Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Redox mole transfers: - Fe(3) 7.820e-04 + Fe(3) 8.153e-04 H(0) -1.182e-09 - S(-2) -1.825e-03 + S(-2) -1.892e-03 -Sum of residuals (epsilons in documentation): 4.218e+00 -Sum of delta/uncertainty limit: 8.254e+00 +Sum of residuals (epsilons in documentation): 4.080e+00 +Sum of delta/uncertainty limit: 8.164e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -552,7 +554,7 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.2 Seconds. ------------------------------ +------------------------------ +End of Run after 0.14 Seconds. +------------------------------ diff --git a/ex19.out b/ex19.out index db8db799..c2867936 100644 --- a/ex19.out +++ b/ex19.out @@ -69,6 +69,6 @@ Reading input data for simulation 1. PRINT reset false ------------------------------ -End of Run after 0.04 Seconds. +End of Run after 0.03 Seconds. ------------------------------ diff --git a/ex19b.out b/ex19b.out index f19a9d32..c083c679 100644 --- a/ex19b.out +++ b/ex19b.out @@ -22,6 +22,6 @@ Reading input data for simulation 1. PRINT reset false ------------------------------ -End of Run after 0.19 Seconds. +End of Run after 0.14 Seconds. ------------------------------ diff --git a/ex2.out b/ex2.out index d549b081..ece02281 100644 --- a/ex2.out +++ b/ex2.out @@ -72,14 +72,14 @@ Initial solution 1. Pure water Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.002e-07 + Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -89,7 +89,7 @@ Initial solution 1. Pure water Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 @@ -121,7 +121,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.34 -4.58 -4.24 1.000e+00 0 -1.000e+00 +Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ @@ -133,21 +133,21 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 ----------------------------Description of solution---------------------------- - pH = 7.067 Charge balance - pe = -1.408 Adjusted to redox equilibrium + pH = 7.066 Charge balance + pe = 10.745 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2161 Density (g/cm3) = 0.99909 - Volume (L) = 0.96828 + Volume (L) = 0.96829 Activity of water = 1.000 Ionic strength = 4.183e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.070706e+02 Total O = 5.359351e+01 @@ -156,39 +156,39 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.419e-07 1.169e-07 -6.848 -6.932 -0.084 -3.85 - H+ 9.957e-08 8.573e-08 -7.002 -7.067 -0.065 0.00 + OH- 1.431e-07 1.178e-07 -6.844 -6.929 -0.084 -3.90 + H+ 9.974e-08 8.587e-08 -7.001 -7.066 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.508e-02 - Ca+2 1.046e-02 5.176e-03 -1.981 -2.286 -0.305 -17.05 + Ca+2 1.046e-02 5.176e-03 -1.981 -2.286 -0.305 -17.66 CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 - CaOH+ 1.189e-08 1.002e-08 -7.925 -7.999 -0.074 (0) - CaHSO4+ 3.166e-09 2.632e-09 -8.499 -8.580 -0.080 (0) -H(0) 6.743e-15 - H2 3.371e-15 3.404e-15 -14.472 -14.468 0.004 28.61 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.449 -63.444 0.004 30.40 -S(-2) 2.037e-21 - HS- 1.264e-21 1.041e-21 -20.898 -20.983 -0.084 20.77 - H2S 7.725e-22 7.800e-22 -21.112 -21.108 0.004 37.16 - S-2 3.010e-27 1.466e-27 -26.521 -26.834 -0.312 (0) + CaOH+ 1.203e-08 1.000e-08 -7.920 -8.000 -0.080 (0) + CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) +H(0) 3.349e-39 + H2 1.675e-39 1.691e-39 -38.776 -38.772 0.004 28.61 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.113 -118.198 -0.084 20.77 + H2S 0.000e+00 0.000e+00 -118.326 -118.322 0.004 37.16 + S-2 0.000e+00 0.000e+00 -123.737 -124.049 -0.312 (0) S(6) 1.508e-02 - SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 13.54 + SO4-2 1.046e-02 5.075e-03 -1.981 -2.295 -0.314 14.66 CaSO4 4.627e-03 4.672e-03 -2.335 -2.331 0.004 7.50 - HSO4- 5.087e-08 4.230e-08 -7.294 -7.374 -0.080 35.33 - CaHSO4+ 3.166e-09 2.632e-09 -8.499 -8.580 -0.080 (0) + HSO4- 5.096e-08 4.237e-08 -7.293 -7.373 -0.080 40.44 + CaHSO4+ 3.172e-09 2.637e-09 -8.499 -8.579 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.34 -4.58 -4.24 CaSO4 + Anhydrite -0.30 -4.58 -4.28 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.37 -14.47 -3.10 H2 + H2(g) -35.67 -38.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -20.06 -28.05 -7.99 H2S - O2(g) -60.55 -63.44 -2.89 O2 - Sulfur -14.67 -9.79 4.88 S + H2S(g) -117.27 -125.26 -7.99 H2S + O2(g) -11.94 -14.84 -2.89 O2 + Sulfur -87.58 -82.70 4.88 S Reaction step 2. @@ -202,7 +202,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.33 -4.58 -4.25 1.000e+00 0 -1.000e+00 +Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ @@ -214,21 +214,21 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Description of solution---------------------------- - pH = 7.053 Charge balance - pe = -1.327 Adjusted to redox equilibrium + pH = 7.052 Charge balance + pe = 10.675 Adjusted to redox equilibrium Specific Conductance (uS/cm, 26 oC) = 2212 Density (g/cm3) = 0.99883 - Volume (L) = 0.96854 + Volume (L) = 0.96855 Activity of water = 1.000 Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 26.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.070708e+02 Total O = 5.359376e+01 @@ -237,39 +237,39 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.485e-07 1.222e-07 -6.828 -6.913 -0.085 -3.80 - H+ 1.028e-07 8.849e-08 -6.988 -7.053 -0.065 0.00 + OH- 1.497e-07 1.232e-07 -6.825 -6.910 -0.085 -3.86 + H+ 1.030e-07 8.862e-08 -6.987 -7.052 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Ca 1.513e-02 - Ca+2 1.047e-02 5.174e-03 -1.980 -2.286 -0.306 -17.01 + Ca+2 1.047e-02 5.174e-03 -1.980 -2.286 -0.306 -17.65 CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 - CaOH+ 1.152e-08 9.700e-09 -7.939 -8.013 -0.074 (0) - CaHSO4+ 3.340e-09 2.775e-09 -8.476 -8.557 -0.080 (0) -H(0) 4.895e-15 - H2 2.448e-15 2.471e-15 -14.611 -14.607 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.849 -62.845 0.004 30.48 -S(-2) 4.331e-22 - HS- 2.687e-22 2.211e-22 -21.571 -21.655 -0.085 20.81 - H2S 1.645e-22 1.661e-22 -21.784 -21.780 0.004 37.17 - S-2 6.642e-28 3.231e-28 -27.178 -27.491 -0.313 (0) + CaOH+ 1.166e-08 9.686e-09 -7.933 -8.014 -0.080 (0) + CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) +H(0) 4.867e-39 + H2 2.433e-39 2.457e-39 -38.614 -38.610 0.004 28.60 +O(0) 2.866e-15 + O2 1.433e-15 1.447e-15 -14.844 -14.839 0.004 30.48 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -117.580 -117.665 -0.085 20.81 + H2S 0.000e+00 0.000e+00 -117.793 -117.789 0.004 37.17 + S-2 0.000e+00 0.000e+00 -123.188 -123.501 -0.313 (0) S(6) 1.513e-02 - SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 13.66 + SO4-2 1.047e-02 5.073e-03 -1.980 -2.295 -0.315 14.78 CaSO4 4.658e-03 4.703e-03 -2.332 -2.328 0.004 7.54 - HSO4- 5.367e-08 4.461e-08 -7.270 -7.351 -0.080 35.40 - CaHSO4+ 3.340e-09 2.775e-09 -8.476 -8.557 -0.080 (0) + HSO4- 5.376e-08 4.468e-08 -7.270 -7.350 -0.080 40.50 + CaHSO4+ 3.344e-09 2.779e-09 -8.476 -8.556 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(299 K, 1 atm) - Anhydrite -0.33 -4.58 -4.25 CaSO4 + Anhydrite -0.29 -4.58 -4.29 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.10 H2 + H2(g) -35.51 -38.61 -3.10 H2 H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -20.72 -28.71 -7.99 H2S - O2(g) -59.95 -62.84 -2.90 O2 - Sulfur -15.19 -10.33 4.86 S + H2S(g) -116.73 -124.72 -7.99 H2S + O2(g) -11.94 -14.84 -2.90 O2 + Sulfur -87.19 -82.33 4.86 S Reaction step 3. @@ -283,7 +283,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.32 -4.58 -4.27 1.000e+00 0 -1.000e+00 +Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ @@ -296,18 +296,18 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 ----------------------------Description of solution---------------------------- pH = 7.039 Charge balance - pe = -1.312 Adjusted to redox equilibrium + pe = 10.607 Adjusted to redox equilibrium Specific Conductance (uS/cm, 27 oC) = 2262 - Density (g/cm3) = 0.99857 - Volume (L) = 0.96881 + Density (g/cm3) = 0.99856 + Volume (L) = 0.96882 Activity of water = 1.000 Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 27.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.070709e+02 @@ -318,39 +318,39 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.553e-07 1.278e-07 -6.809 -6.894 -0.085 -3.76 - H+ 1.061e-07 9.132e-08 -6.974 -7.039 -0.065 0.00 + OH- 1.564e-07 1.287e-07 -6.806 -6.890 -0.085 -3.83 + H+ 1.063e-07 9.143e-08 -6.974 -7.039 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 Ca 1.517e-02 - Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -16.98 + Ca+2 1.048e-02 5.172e-03 -1.980 -2.286 -0.307 -17.64 CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 - CaOH+ 1.116e-08 9.395e-09 -7.952 -8.027 -0.075 (0) - CaHSO4+ 3.521e-09 2.925e-09 -8.453 -8.534 -0.081 (0) -H(0) 4.818e-15 - H2 2.409e-15 2.432e-15 -14.618 -14.614 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.515 -62.511 0.004 30.55 -S(-2) 3.116e-22 - HS- 1.931e-22 1.589e-22 -21.714 -21.799 -0.085 20.85 - H2S 1.185e-22 1.196e-22 -21.926 -21.922 0.004 37.17 - S-2 4.956e-28 2.408e-28 -27.305 -27.618 -0.314 (0) + CaOH+ 1.130e-08 9.384e-09 -7.947 -8.028 -0.081 (0) + CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) +H(0) 7.018e-39 + H2 3.509e-39 3.543e-39 -38.455 -38.451 0.004 28.60 +O(0) 2.876e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 30.55 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -117.060 -117.145 -0.085 20.85 + H2S 0.000e+00 0.000e+00 -117.272 -117.268 0.004 37.17 + S-2 0.000e+00 0.000e+00 -122.651 -122.965 -0.314 (0) S(6) 1.517e-02 - SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 13.78 + SO4-2 1.048e-02 5.070e-03 -1.980 -2.295 -0.315 14.90 CaSO4 4.688e-03 4.733e-03 -2.329 -2.325 0.004 7.57 - HSO4- 5.661e-08 4.704e-08 -7.247 -7.328 -0.080 35.46 - CaHSO4+ 3.521e-09 2.925e-09 -8.453 -8.534 -0.081 (0) + HSO4- 5.670e-08 4.710e-08 -7.246 -7.327 -0.081 40.57 + CaHSO4+ 3.525e-09 2.929e-09 -8.453 -8.533 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(300 K, 1 atm) - Anhydrite -0.32 -4.58 -4.27 CaSO4 + Anhydrite -0.28 -4.58 -4.30 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.51 -14.61 -3.11 H2 + H2(g) -35.34 -38.45 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -20.85 -28.84 -7.99 H2S - O2(g) -59.60 -62.51 -2.91 O2 - Sulfur -15.30 -10.47 4.84 S + H2S(g) -116.20 -124.18 -7.99 H2S + O2(g) -11.93 -14.84 -2.91 O2 + Sulfur -86.81 -81.98 4.84 S Reaction step 4. @@ -364,252 +364,252 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.520e-02 1.466e-02 - S 1.520e-02 1.466e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.026 Charge balance - pe = -1.300 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 28 oC) = 2313 - Density (g/cm3) = 0.99829 - Volume (L) = 0.96909 - Activity of water = 1.000 - Ionic strength = 4.194e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 28.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070711e+02 - Total O = 5.359419e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.624e-07 1.335e-07 -6.790 -6.874 -0.085 -3.72 - H+ 1.095e-07 9.422e-08 -6.961 -7.026 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 -Ca 1.520e-02 - Ca+2 1.049e-02 5.168e-03 -1.979 -2.287 -0.307 -16.95 - CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 - CaOH+ 1.081e-08 9.100e-09 -7.966 -8.041 -0.075 (0) - CaHSO4+ 3.711e-09 3.082e-09 -8.430 -8.511 -0.081 (0) -H(0) 4.816e-15 - H2 2.408e-15 2.431e-15 -14.618 -14.614 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.198 -62.194 0.004 30.63 -S(-2) 2.390e-22 - HS- 1.480e-22 1.217e-22 -21.830 -21.915 -0.085 20.89 - H2S 9.098e-23 9.186e-23 -22.041 -22.037 0.004 37.18 - S-2 3.942e-28 1.912e-28 -27.404 -27.718 -0.314 (0) -S(6) 1.520e-02 - SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 13.88 - CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 - HSO4- 5.971e-08 4.960e-08 -7.224 -7.305 -0.081 35.52 - CaHSO4+ 3.711e-09 3.082e-09 -8.430 -8.511 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(301 K, 1 atm) - - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.51 -14.61 -3.11 H2 - H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -20.96 -28.94 -7.99 H2S - O2(g) -59.28 -62.19 -2.91 O2 - Sulfur -15.40 -10.59 4.81 S - - -Reaction step 5. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.524e-02 1.469e-02 - S 1.524e-02 1.469e-02 - -----------------------------Description of solution---------------------------- - - pH = 7.012 Charge balance - pe = -1.290 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 29 oC) = 2364 - Density (g/cm3) = 0.99800 - Volume (L) = 0.96937 - Activity of water = 1.000 - Ionic strength = 4.197e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 29.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070712e+02 - Total O = 5.359438e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.696e-07 1.394e-07 -6.771 -6.856 -0.085 -3.68 - H+ 1.130e-07 9.718e-08 -6.947 -7.012 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.524e-02 - Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -16.92 - CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 - CaOH+ 1.048e-08 8.816e-09 -7.980 -8.055 -0.075 (0) - CaHSO4+ 3.910e-09 3.246e-09 -8.408 -8.489 -0.081 (0) -H(0) 4.839e-15 - H2 2.419e-15 2.443e-15 -14.616 -14.612 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.887 -61.882 0.004 30.70 -S(-2) 1.874e-22 - HS- 1.159e-22 9.529e-23 -21.936 -22.021 -0.085 20.93 - H2S 7.144e-23 7.213e-23 -22.146 -22.142 0.004 37.18 - S-2 3.203e-28 1.552e-28 -27.494 -27.809 -0.315 (0) -S(6) 1.524e-02 - SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 13.99 - CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 - HSO4- 6.295e-08 5.227e-08 -7.201 -7.282 -0.081 35.58 - CaHSO4+ 3.910e-09 3.246e-09 -8.408 -8.489 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(302 K, 1 atm) - - Anhydrite -0.29 -4.58 -4.29 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.11 H2 - H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -21.05 -29.03 -7.98 H2S - O2(g) -58.96 -61.88 -2.92 O2 - Sulfur -15.49 -10.70 4.79 S - - -Reaction step 6. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.527e-02 1.472e-02 - S 1.527e-02 1.472e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = -1.280 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 30 oC) = 2415 - Density (g/cm3) = 0.99771 - Volume (L) = 0.96967 - Activity of water = 1.000 - Ionic strength = 4.198e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 30.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070713e+02 - Total O = 5.359456e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.771e-07 1.455e-07 -6.752 -6.837 -0.085 -3.64 - H+ 1.165e-07 1.002e-07 -6.933 -6.999 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.527e-02 - Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -16.90 - CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 - CaOH+ 1.015e-08 8.541e-09 -7.993 -8.068 -0.075 (0) - CaHSO4+ 4.118e-09 3.417e-09 -8.385 -8.466 -0.081 (0) -H(0) 4.858e-15 - H2 2.429e-15 2.453e-15 -14.615 -14.610 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.577 -61.573 0.004 30.77 -S(-2) 1.468e-22 - HS- 9.071e-23 7.453e-23 -22.042 -22.128 -0.085 20.97 - H2S 5.606e-23 5.660e-23 -22.251 -22.247 0.004 37.18 - S-2 2.600e-28 1.258e-28 -27.585 -27.900 -0.315 (0) -S(6) 1.527e-02 - SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 14.09 - CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 - HSO4- 6.636e-08 5.509e-08 -7.178 -7.259 -0.081 35.64 - CaHSO4+ 4.118e-09 3.417e-09 -8.385 -8.466 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(303 K, 1 atm) - - Anhydrite -0.28 -4.58 -4.30 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.11 H2 - H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -21.15 -29.13 -7.98 H2S - O2(g) -58.65 -61.57 -2.93 O2 - Sulfur -15.58 -10.81 4.77 S - - -Reaction step 7. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - Anhydrite -0.27 -4.58 -4.31 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.520e-02 1.466e-02 + S 1.520e-02 1.466e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.025 Charge balance + pe = 10.539 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 28 oC) = 2313 + Density (g/cm3) = 0.99828 + Volume (L) = 0.96909 + Activity of water = 1.000 + Ionic strength = 4.194e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 28.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070711e+02 + Total O = 5.359419e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 + H+ 1.096e-07 9.431e-08 -6.960 -7.025 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 +Ca 1.520e-02 + Ca+2 1.049e-02 5.168e-03 -1.979 -2.287 -0.307 -17.62 + CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 + CaOH+ 1.095e-08 9.091e-09 -7.961 -8.041 -0.081 (0) + CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) +H(0) 1.012e-38 + H2 5.059e-39 5.108e-39 -38.296 -38.292 0.004 28.60 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 30.63 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -116.540 -116.625 -0.085 20.89 + H2S 0.000e+00 0.000e+00 -116.751 -116.746 0.004 37.18 + S-2 0.000e+00 0.000e+00 -122.115 -122.429 -0.314 (0) +S(6) 1.520e-02 + SO4-2 1.049e-02 5.067e-03 -1.979 -2.295 -0.316 15.00 + CaSO4 4.716e-03 4.762e-03 -2.326 -2.322 0.004 7.61 + HSO4- 5.978e-08 4.964e-08 -7.223 -7.304 -0.081 40.63 + CaHSO4+ 3.715e-09 3.085e-09 -8.430 -8.511 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(301 K, 1 atm) + + Anhydrite -0.27 -4.58 -4.31 CaSO4 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.18 -38.29 -3.11 H2 + H2O(g) -1.43 -0.00 1.43 H2O + H2S(g) -115.66 -123.65 -7.99 H2S + O2(g) -11.93 -14.84 -2.91 O2 + Sulfur -86.43 -81.62 4.81 S + + +Reaction step 5. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.524e-02 1.469e-02 + S 1.524e-02 1.469e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.012 Charge balance + pe = 10.471 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 29 oC) = 2364 + Density (g/cm3) = 0.99800 + Volume (L) = 0.96938 + Activity of water = 1.000 + Ionic strength = 4.197e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 29.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070712e+02 + Total O = 5.359438e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.707e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 + H+ 1.131e-07 9.725e-08 -6.947 -7.012 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 +Ca 1.524e-02 + Ca+2 1.049e-02 5.164e-03 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 + CaOH+ 1.061e-08 8.809e-09 -7.974 -8.055 -0.081 (0) + CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) +H(0) 1.455e-38 + H2 7.275e-39 7.345e-39 -38.138 -38.134 0.004 28.60 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.70 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -116.023 -116.108 -0.085 20.93 + H2S 0.000e+00 0.000e+00 -116.233 -116.229 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.582 -121.897 -0.315 (0) +S(6) 1.524e-02 + SO4-2 1.049e-02 5.063e-03 -1.979 -2.296 -0.316 15.11 + CaSO4 4.744e-03 4.790e-03 -2.324 -2.320 0.004 7.64 + HSO4- 6.302e-08 5.231e-08 -7.201 -7.281 -0.081 40.69 + CaHSO4+ 3.913e-09 3.248e-09 -8.408 -8.488 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(302 K, 1 atm) + + Anhydrite -0.26 -4.58 -4.32 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.02 -38.13 -3.11 H2 + H2O(g) -1.40 -0.00 1.40 H2O + H2S(g) -115.14 -123.12 -7.98 H2S + O2(g) -11.92 -14.84 -2.92 O2 + Sulfur -86.05 -81.26 4.79 S + + +Reaction step 6. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.25 -4.58 -4.33 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.527e-02 1.472e-02 + S 1.527e-02 1.472e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 10.405 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 30 oC) = 2415 + Density (g/cm3) = 0.99770 + Volume (L) = 0.96967 + Activity of water = 1.000 + Ionic strength = 4.198e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 30.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070713e+02 + Total O = 5.359456e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.781e-07 1.464e-07 -6.749 -6.835 -0.085 -3.73 + H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 +Ca 1.527e-02 + Ca+2 1.050e-02 5.160e-03 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 + CaOH+ 1.029e-08 8.537e-09 -7.988 -8.069 -0.081 (0) + CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) +H(0) 2.083e-38 + H2 1.041e-38 1.052e-38 -37.982 -37.978 0.004 28.60 +O(0) 2.882e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.77 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -115.513 -115.599 -0.085 20.97 + H2S 0.000e+00 0.000e+00 -115.722 -115.718 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.056 -121.372 -0.315 (0) +S(6) 1.527e-02 + SO4-2 1.050e-02 5.059e-03 -1.979 -2.296 -0.317 15.20 + CaSO4 4.770e-03 4.816e-03 -2.322 -2.317 0.004 7.68 + HSO4- 6.642e-08 5.511e-08 -7.178 -7.259 -0.081 40.74 + CaHSO4+ 4.120e-09 3.419e-09 -8.385 -8.466 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(303 K, 1 atm) + + Anhydrite -0.25 -4.58 -4.33 CaSO4 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.87 -37.98 -3.11 H2 + H2O(g) -1.38 -0.00 1.38 H2O + H2S(g) -114.62 -122.60 -7.98 H2S + O2(g) -11.91 -14.84 -2.93 O2 + Sulfur -85.68 -80.91 4.77 S + + +Reaction step 7. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -620,20 +620,20 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- pH = 6.986 Charge balance - pe = -1.267 Adjusted to redox equilibrium + pe = 10.338 Adjusted to redox equilibrium Specific Conductance (uS/cm, 31 oC) = 2466 Density (g/cm3) = 0.99740 - Volume (L) = 0.96997 + Volume (L) = 0.96998 Activity of water = 1.000 Ionic strength = 4.199e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 31.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 20 Total H = 1.070714e+02 Total O = 5.359471e+01 @@ -642,39 +642,39 @@ Gypsum -0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.848e-07 1.518e-07 -6.733 -6.819 -0.085 -3.61 + OH- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71 H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10 Ca 1.529e-02 - Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -16.87 + Ca+2 1.050e-02 5.154e-03 -1.979 -2.288 -0.309 -17.60 CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 - CaOH+ 9.841e-09 8.277e-09 -8.007 -8.082 -0.075 (0) - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) -H(0) 4.829e-15 - H2 2.414e-15 2.438e-15 -14.617 -14.613 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.260 -61.256 0.004 30.84 -S(-2) 1.106e-22 - HS- 6.825e-23 5.606e-23 -22.166 -22.251 -0.085 21.00 - H2S 4.231e-23 4.272e-23 -22.374 -22.369 0.004 37.19 - S-2 2.029e-28 9.806e-29 -27.693 -28.009 -0.316 (0) + CaOH+ 9.975e-09 8.275e-09 -8.001 -8.082 -0.081 (0) + CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) +H(0) 2.980e-38 + H2 1.490e-38 1.504e-38 -37.827 -37.823 0.004 28.60 +O(0) 2.883e-15 + O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 30.84 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -115.004 -115.090 -0.085 21.00 + H2S 0.000e+00 0.000e+00 -115.212 -115.208 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.531 -120.847 -0.316 (0) S(6) 1.529e-02 - SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 14.18 + SO4-2 1.050e-02 5.053e-03 -1.979 -2.296 -0.318 15.29 CaSO4 4.794e-03 4.841e-03 -2.319 -2.315 0.004 7.71 - HSO4- 6.993e-08 5.803e-08 -7.155 -7.236 -0.081 35.69 - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) + HSO4- 6.998e-08 5.805e-08 -7.155 -7.236 -0.081 40.80 + CaHSO4+ 4.337e-09 3.597e-09 -8.363 -8.444 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(304 K, 1 atm) - Anhydrite -0.27 -4.58 -4.31 CaSO4 + Anhydrite -0.24 -4.58 -4.35 CaSO4 Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.11 H2 + H2(g) -34.71 -37.82 -3.11 H2 H2O(g) -1.35 -0.00 1.35 H2O - H2S(g) -21.26 -29.24 -7.98 H2S - O2(g) -58.32 -61.26 -2.93 O2 - Sulfur -15.68 -10.93 4.74 S + H2S(g) -114.10 -122.08 -7.98 H2S + O2(g) -11.90 -14.84 -2.93 O2 + Sulfur -85.31 -80.56 4.74 S Reaction step 8. @@ -688,252 +688,252 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.26 -4.59 -4.32 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.532e-02 1.477e-02 - S 1.532e-02 1.477e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.973 Charge balance - pe = -1.258 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 32 oC) = 2517 - Density (g/cm3) = 0.99709 - Volume (L) = 0.97028 - Activity of water = 1.000 - Ionic strength = 4.200e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 32.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070715e+02 - Total O = 5.359485e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.928e-07 1.583e-07 -6.715 -6.800 -0.086 -3.58 - H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 -Ca 1.532e-02 - Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -16.85 - CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 - CaOH+ 9.541e-09 8.022e-09 -8.020 -8.096 -0.075 (0) - CaHSO4+ 4.562e-09 3.783e-09 -8.341 -8.422 -0.081 (0) -H(0) 4.869e-15 - H2 2.435e-15 2.458e-15 -14.614 -14.609 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.959 -60.954 0.004 30.91 -S(-2) 8.836e-23 - HS- 5.447e-23 4.473e-23 -22.264 -22.349 -0.086 21.04 - H2S 3.389e-23 3.422e-23 -22.470 -22.466 0.004 37.19 - S-2 1.680e-28 8.107e-29 -27.775 -28.091 -0.316 (0) -S(6) 1.532e-02 - SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 14.27 - CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 - HSO4- 7.368e-08 6.112e-08 -7.133 -7.214 -0.081 35.74 - CaHSO4+ 4.562e-09 3.783e-09 -8.341 -8.422 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(305 K, 1 atm) - - Anhydrite -0.26 -4.59 -4.32 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.12 H2 - H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -21.35 -29.32 -7.98 H2S - O2(g) -58.02 -60.95 -2.94 O2 - Sulfur -15.76 -11.04 4.72 S - - -Reaction step 9. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.25 -4.59 -4.34 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.534e-02 1.479e-02 - S 1.534e-02 1.479e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.960 Charge balance - pe = -1.245 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 33 oC) = 2568 - Density (g/cm3) = 0.99677 - Volume (L) = 0.97060 - Activity of water = 1.000 - Ionic strength = 4.199e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 33.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070716e+02 - Total O = 5.359497e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.010e-07 1.650e-07 -6.697 -6.782 -0.086 -3.55 - H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 -Ca 1.534e-02 - Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -16.83 - CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 - CaOH+ 9.251e-09 7.776e-09 -8.034 -8.109 -0.075 (0) - CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) -H(0) 4.831e-15 - H2 2.415e-15 2.439e-15 -14.617 -14.613 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.645 -60.640 0.004 30.97 -S(-2) 6.628e-23 - HS- 4.081e-23 3.350e-23 -22.389 -22.475 -0.086 21.07 - H2S 2.548e-23 2.572e-23 -22.594 -22.590 0.004 37.19 - S-2 1.305e-28 6.290e-29 -27.884 -28.201 -0.317 (0) -S(6) 1.534e-02 - SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 14.35 - CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 - HSO4- 7.760e-08 6.436e-08 -7.110 -7.191 -0.081 35.79 - CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(306 K, 1 atm) - - Anhydrite -0.25 -4.59 -4.34 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.12 H2 - H2O(g) -1.30 -0.00 1.30 H2O - H2S(g) -21.46 -29.43 -7.97 H2S - O2(g) -57.70 -60.64 -2.95 O2 - Sulfur -15.86 -11.16 4.70 S - - -Reaction step 10. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.24 -4.59 -4.35 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.536e-02 1.481e-02 - S 1.536e-02 1.481e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.947 Charge balance - pe = -1.234 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 34 oC) = 2619 - Density (g/cm3) = 0.99643 - Volume (L) = 0.97093 - Activity of water = 1.000 - Ionic strength = 4.198e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 34.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070717e+02 - Total O = 5.359508e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.095e-07 1.719e-07 -6.679 -6.765 -0.086 -3.53 - H+ 1.315e-07 1.130e-07 -6.881 -6.947 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 -Ca 1.536e-02 - Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -16.81 - CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 - CaOH+ 8.972e-09 7.540e-09 -8.047 -8.123 -0.076 (0) - CaHSO4+ 5.046e-09 4.182e-09 -8.297 -8.379 -0.082 (0) -H(0) 4.814e-15 - H2 2.407e-15 2.431e-15 -14.618 -14.614 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.337 -60.332 0.004 31.04 -S(-2) 5.070e-23 - HS- 3.117e-23 2.558e-23 -22.506 -22.592 -0.086 21.10 - H2S 1.953e-23 1.972e-23 -22.709 -22.705 0.004 37.20 - S-2 1.033e-28 4.975e-29 -27.986 -28.303 -0.317 (0) -S(6) 1.536e-02 - SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 14.43 - CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 - HSO4- 8.172e-08 6.775e-08 -7.088 -7.169 -0.081 35.84 - CaHSO4+ 5.046e-09 4.182e-09 -8.297 -8.379 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(307 K, 1 atm) - - Anhydrite -0.24 -4.59 -4.35 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.50 -14.61 -3.12 H2 - H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -21.57 -29.54 -7.97 H2S - O2(g) -57.38 -60.33 -2.95 O2 - Sulfur -15.96 -11.28 4.68 S - - -Reaction step 11. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.532e-02 1.477e-02 + S 1.532e-02 1.477e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.973 Charge balance + pe = 10.271 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 32 oC) = 2517 + Density (g/cm3) = 0.99708 + Volume (L) = 0.97029 + Activity of water = 1.000 + Ionic strength = 4.200e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 32.00 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.070715e+02 + Total O = 5.359485e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68 + H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 +Ca 1.532e-02 + Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59 + CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0) + CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) +H(0) 4.263e-38 + H2 2.131e-38 2.152e-38 -37.671 -37.667 0.004 28.60 +O(0) 2.871e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.91 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -114.495 -114.580 -0.086 21.04 + H2S 0.000e+00 0.000e+00 -114.701 -114.697 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.006 -120.322 -0.316 (0) +S(6) 1.532e-02 + SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.38 + CaSO4 4.817e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + HSO4- 7.371e-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) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(305 K, 1 atm) + + Anhydrite -0.23 -4.59 -4.36 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.55 -37.67 -3.12 H2 + H2O(g) -1.33 -0.00 1.33 H2O + H2S(g) -113.58 -121.55 -7.98 H2S + O2(g) -11.90 -14.84 -2.94 O2 + Sulfur -84.93 -80.21 4.72 S + + +Reaction step 9. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.534e-02 1.479e-02 + S 1.534e-02 1.479e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 10.205 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 33 oC) = 2568 + Density (g/cm3) = 0.99676 + Volume (L) = 0.97060 + Activity of water = 1.000 + Ionic strength = 4.199e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 33.00 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070716e+02 + Total O = 5.359497e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 + H+ 1.277e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 +Ca 1.534e-02 + Ca+2 1.050e-02 5.142e-03 -1.979 -2.289 -0.310 -17.58 + CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 + CaOH+ 9.381e-09 7.777e-09 -8.028 -8.109 -0.081 (0) + CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) +H(0) 6.059e-38 + H2 3.029e-38 3.059e-38 -37.519 -37.514 0.004 28.60 +O(0) 2.882e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.97 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -113.996 -114.082 -0.086 21.07 + H2S 0.000e+00 0.000e+00 -114.201 -114.196 0.004 37.19 + S-2 0.000e+00 0.000e+00 -119.491 -119.808 -0.317 (0) +S(6) 1.534e-02 + SO4-2 1.050e-02 5.041e-03 -1.979 -2.298 -0.319 15.46 + CaSO4 4.839e-03 4.886e-03 -2.315 -2.311 0.004 7.77 + HSO4- 7.763e-08 6.435e-08 -7.110 -7.191 -0.081 40.90 + CaHSO4+ 4.799e-09 3.978e-09 -8.319 -8.400 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(306 K, 1 atm) + + Anhydrite -0.22 -4.59 -4.37 CaSO4 + Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.40 -37.51 -3.12 H2 + H2O(g) -1.30 -0.00 1.30 H2O + H2S(g) -113.07 -121.04 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.57 -79.87 4.70 S + + +Reaction step 10. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.536e-02 1.481e-02 + S 1.536e-02 1.481e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.947 Charge balance + pe = 10.139 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 34 oC) = 2619 + Density (g/cm3) = 0.99643 + Volume (L) = 0.97093 + Activity of water = 1.000 + Ionic strength = 4.198e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 34.00 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.070717e+02 + Total O = 5.359508e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 + H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 +Ca 1.536e-02 + Ca+2 1.050e-02 5.134e-03 -1.979 -2.290 -0.311 -17.58 + CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 + CaOH+ 9.100e-09 7.541e-09 -8.041 -8.123 -0.082 (0) + CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) +H(0) 8.631e-38 + H2 4.315e-38 4.357e-38 -37.365 -37.361 0.004 28.60 +O(0) 2.867e-15 + O2 1.433e-15 1.447e-15 -14.844 -14.839 0.004 31.04 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -113.492 -113.578 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.695 -113.691 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.317 (0) +S(6) 1.536e-02 + SO4-2 1.050e-02 5.034e-03 -1.979 -2.298 -0.319 15.53 + CaSO4 4.860e-03 4.907e-03 -2.313 -2.309 0.004 7.80 + HSO4- 8.173e-08 6.773e-08 -7.088 -7.169 -0.082 40.95 + CaHSO4+ 5.045e-09 4.181e-09 -8.297 -8.379 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(307 K, 1 atm) + + Anhydrite -0.21 -4.59 -4.38 CaSO4 + 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) -112.55 -120.53 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.20 -79.52 4.68 S + + +Reaction step 11. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -943,21 +943,21 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- - pH = 6.934 Charge balance - pe = -1.225 Adjusted to redox equilibrium + pH = 6.935 Charge balance + pe = 10.074 Adjusted to redox equilibrium Specific Conductance (uS/cm, 35 oC) = 2670 Density (g/cm3) = 0.99609 - Volume (L) = 0.97126 + Volume (L) = 0.97127 Activity of water = 1.000 Ionic strength = 4.197e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 35.00 - Electrical balance (eq) = -2.098e-10 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 19 Total H = 1.070717e+02 Total O = 5.359517e+01 @@ -966,39 +966,39 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.183e-07 1.791e-07 -6.661 -6.747 -0.086 -3.51 - H+ 1.354e-07 1.163e-07 -6.868 -6.934 -0.066 0.00 + OH- 2.191e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 + H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 Ca 1.537e-02 - Ca+2 1.049e-02 5.126e-03 -1.979 -2.290 -0.311 -16.79 + Ca+2 1.049e-02 5.126e-03 -1.979 -2.290 -0.311 -17.57 CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 - CaOH+ 8.703e-09 7.311e-09 -8.060 -8.136 -0.076 (0) - CaHSO4+ 5.304e-09 4.394e-09 -8.275 -8.357 -0.082 (0) -H(0) 4.856e-15 - H2 2.428e-15 2.452e-15 -14.615 -14.611 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.041 -60.037 0.004 31.10 -S(-2) 4.077e-23 - HS- 2.502e-23 2.053e-23 -22.602 -22.688 -0.086 21.12 - H2S 1.574e-23 1.590e-23 -22.803 -22.799 0.004 37.20 - S-2 8.599e-29 4.135e-29 -28.066 -28.383 -0.318 (0) + CaOH+ 8.829e-09 7.314e-09 -8.054 -8.136 -0.082 (0) + CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) +H(0) 1.222e-37 + H2 6.112e-38 6.171e-38 -37.214 -37.210 0.004 28.60 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.10 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12 + H2S 0.000e+00 0.000e+00 -113.200 -113.195 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) S(6) 1.537e-02 - SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 14.50 + SO4-2 1.049e-02 5.026e-03 -1.979 -2.299 -0.320 15.60 CaSO4 4.879e-03 4.927e-03 -2.312 -2.307 0.004 7.83 - HSO4- 8.602e-08 7.129e-08 -7.065 -7.147 -0.082 35.89 - CaHSO4+ 5.304e-09 4.394e-09 -8.275 -8.357 -0.082 (0) + HSO4- 8.602e-08 7.127e-08 -7.065 -7.147 -0.082 40.99 + CaHSO4+ 5.302e-09 4.392e-09 -8.276 -8.357 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(308 K, 1 atm) - Anhydrite -0.23 -4.59 -4.36 CaSO4 + Anhydrite -0.20 -4.59 -4.39 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.12 H2 + H2(g) -34.09 -37.21 -3.12 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -21.65 -29.62 -7.97 H2S - O2(g) -57.08 -60.04 -2.96 O2 - Sulfur -16.04 -11.38 4.66 S + H2S(g) -112.05 -120.02 -7.97 H2S + O2(g) -11.88 -14.84 -2.96 O2 + Sulfur -83.83 -79.18 4.66 S Reaction step 12. @@ -1012,7 +1012,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 +Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1025,20 +1025,20 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.922 Charge balance - pe = -1.214 Adjusted to redox equilibrium + pe = 10.008 Adjusted to redox equilibrium Specific Conductance (uS/cm, 36 oC) = 2720 - Density (g/cm3) = 0.99575 + Density (g/cm3) = 0.99574 Volume (L) = 0.97161 Activity of water = 1.000 Ionic strength = 4.194e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 36.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 19 Total H = 1.070718e+02 Total O = 5.359524e+01 @@ -1047,39 +1047,39 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.273e-07 1.864e-07 -6.643 -6.729 -0.086 -3.49 + OH- 2.281e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 H+ 1.394e-07 1.197e-07 -6.856 -6.922 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 Ca 1.538e-02 - Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -16.77 + Ca+2 1.049e-02 5.118e-03 -1.979 -2.291 -0.312 -17.57 CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 - CaOH+ 8.443e-09 7.091e-09 -8.073 -8.149 -0.076 (0) - CaHSO4+ 5.573e-09 4.615e-09 -8.254 -8.336 -0.082 (0) -H(0) 4.837e-15 - H2 2.418e-15 2.442e-15 -14.616 -14.612 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.736 -59.732 0.004 31.16 -S(-2) 3.119e-23 - HS- 1.911e-23 1.568e-23 -22.719 -22.805 -0.086 21.15 - H2S 1.208e-23 1.220e-23 -22.918 -22.914 0.004 37.20 - S-2 6.809e-29 3.271e-29 -28.167 -28.485 -0.318 (0) + CaOH+ 8.567e-09 7.095e-09 -8.067 -8.149 -0.082 (0) + CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) +H(0) 1.737e-37 + H2 8.686e-38 8.770e-38 -37.061 -37.057 0.004 28.60 +O(0) 2.845e-15 + O2 1.423e-15 1.436e-15 -14.847 -14.843 0.004 31.16 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -112.498 -112.584 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.697 -112.693 0.004 37.20 + S-2 0.000e+00 0.000e+00 -117.946 -118.264 -0.318 (0) S(6) 1.538e-02 - SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 14.57 + SO4-2 1.049e-02 5.018e-03 -1.979 -2.300 -0.320 15.66 CaSO4 4.897e-03 4.945e-03 -2.310 -2.306 0.004 7.86 - HSO4- 9.052e-08 7.501e-08 -7.043 -7.125 -0.082 35.93 - CaHSO4+ 5.573e-09 4.615e-09 -8.254 -8.336 -0.082 (0) + HSO4- 9.052e-08 7.497e-08 -7.043 -7.125 -0.082 41.04 + CaHSO4+ 5.570e-09 4.613e-09 -8.254 -8.336 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(309 K, 1 atm) - Anhydrite -0.22 -4.59 -4.37 CaSO4 + Anhydrite -0.19 -4.59 -4.40 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.12 H2 + H2(g) -33.93 -37.06 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -21.76 -29.73 -7.97 H2S - O2(g) -56.77 -59.73 -2.96 O2 - Sulfur -16.13 -11.50 4.63 S + H2S(g) -111.54 -119.51 -7.97 H2S + O2(g) -11.88 -14.84 -2.96 O2 + Sulfur -83.47 -78.83 4.63 S Reaction step 13. @@ -1093,8 +1093,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.59 -4.39 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.18 -4.59 -4.42 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1105,21 +1105,21 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- - pH = 6.909 Charge balance - pe = -1.203 Adjusted to redox equilibrium + pH = 6.910 Charge balance + pe = 9.975 Adjusted to redox equilibrium Specific Conductance (uS/cm, 37 oC) = 2771 Density (g/cm3) = 0.99539 Volume (L) = 0.97196 Activity of water = 1.000 Ionic strength = 4.191e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 37.00 - Electrical balance (eq) = -2.108e-10 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.070718e+02 Total O = 5.359529e+01 @@ -1128,39 +1128,39 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.366e-07 1.940e-07 -6.626 -6.712 -0.086 -3.47 - H+ 1.435e-07 1.232e-07 -6.843 -6.909 -0.066 0.00 + OH- 2.374e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 + H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.539e-02 - Ca+2 1.048e-02 5.109e-03 -1.980 -2.292 -0.312 -16.75 + Ca+2 1.048e-02 5.109e-03 -1.980 -2.292 -0.312 -17.57 CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 - CaOH+ 8.193e-09 6.880e-09 -8.087 -8.162 -0.076 (0) - CaHSO4+ 5.852e-09 4.845e-09 -8.233 -8.315 -0.082 (0) -H(0) 4.835e-15 - H2 2.418e-15 2.441e-15 -14.617 -14.612 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.437 -59.433 0.004 31.22 -S(-2) 2.427e-23 - HS- 1.485e-23 1.217e-23 -22.828 -22.915 -0.086 21.17 - H2S 9.423e-24 9.514e-24 -23.026 -23.022 0.004 37.20 - S-2 5.481e-29 2.630e-29 -28.261 -28.580 -0.319 (0) + CaOH+ 8.315e-09 6.884e-09 -8.080 -8.162 -0.082 (0) + CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) +H(0) 2.124e-37 + H2 1.062e-37 1.072e-37 -36.974 -36.970 0.004 28.60 +O(0) 3.790e-15 + O2 1.895e-15 1.914e-15 -14.722 -14.718 0.004 31.22 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -112.258 -112.344 -0.086 21.17 + H2S 0.000e+00 0.000e+00 -112.455 -112.451 0.004 37.20 + S-2 0.000e+00 0.000e+00 -117.690 -118.009 -0.319 (0) S(6) 1.539e-02 - SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 14.63 + SO4-2 1.048e-02 5.009e-03 -1.980 -2.300 -0.321 15.72 CaSO4 4.914e-03 4.961e-03 -2.309 -2.304 0.004 7.88 - HSO4- 9.524e-08 7.889e-08 -7.021 -7.103 -0.082 35.97 - CaHSO4+ 5.852e-09 4.845e-09 -8.233 -8.315 -0.082 (0) + HSO4- 9.522e-08 7.883e-08 -7.021 -7.103 -0.082 41.08 + CaHSO4+ 5.848e-09 4.842e-09 -8.233 -8.315 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(310 K, 1 atm) - Anhydrite -0.21 -4.59 -4.39 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.12 H2 + Anhydrite -0.18 -4.59 -4.42 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.85 -36.97 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -21.86 -29.82 -7.97 H2S - O2(g) -56.46 -59.43 -2.97 O2 - Sulfur -16.22 -11.61 4.61 S + H2S(g) -111.29 -119.25 -7.97 H2S + O2(g) -11.75 -14.72 -2.97 O2 + Sulfur -83.29 -78.68 4.61 S Reaction step 14. @@ -1174,8 +1174,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.17 -4.59 -4.43 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ @@ -1186,21 +1186,21 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- - pH = 6.897 Charge balance - pe = -1.193 Adjusted to redox equilibrium + pH = 6.898 Charge balance + pe = 9.882 Adjusted to redox equilibrium Specific Conductance (uS/cm, 38 oC) = 2822 - Density (g/cm3) = 0.99503 - Volume (L) = 0.97231 + Density (g/cm3) = 0.99502 + Volume (L) = 0.97232 Activity of water = 1.000 Ionic strength = 4.188e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 38.00 - Electrical balance (eq) = -2.121e-10 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.070718e+02 Total O = 5.359533e+01 @@ -1209,39 +1209,39 @@ Gypsum -0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.462e-07 2.018e-07 -6.609 -6.695 -0.086 -3.45 - H+ 1.476e-07 1.267e-07 -6.831 -6.897 -0.066 0.00 + OH- 2.470e-07 2.024e-07 -6.607 -6.694 -0.086 -3.58 + H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 Ca 1.540e-02 - Ca+2 1.047e-02 5.099e-03 -1.980 -2.293 -0.312 -16.74 + Ca+2 1.047e-02 5.099e-03 -1.980 -2.293 -0.312 -17.57 CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 - CaOH+ 7.952e-09 6.675e-09 -8.100 -8.176 -0.076 (0) - CaHSO4+ 6.144e-09 5.085e-09 -8.212 -8.294 -0.082 (0) -H(0) 4.833e-15 - H2 2.417e-15 2.440e-15 -14.617 -14.613 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.139 -59.135 0.004 31.28 -S(-2) 1.890e-23 - HS- 1.154e-23 9.457e-24 -22.938 -23.024 -0.086 21.19 - H2S 7.358e-24 7.429e-24 -23.133 -23.129 0.004 37.21 - S-2 4.414e-29 2.116e-29 -28.355 -28.674 -0.319 (0) + CaOH+ 8.072e-09 6.681e-09 -8.093 -8.175 -0.082 (0) + CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) +H(0) 3.421e-37 + H2 1.710e-37 1.727e-37 -36.767 -36.763 0.004 28.59 +O(0) 2.897e-15 + O2 1.449e-15 1.463e-15 -14.839 -14.835 0.004 31.28 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -111.539 -111.625 -0.086 21.19 + H2S 0.000e+00 0.000e+00 -111.734 -111.730 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.956 -117.275 -0.319 (0) S(6) 1.540e-02 - SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 14.70 + SO4-2 1.047e-02 4.999e-03 -1.980 -2.301 -0.321 15.78 CaSO4 4.929e-03 4.977e-03 -2.307 -2.303 0.004 7.91 - HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 36.01 - CaHSO4+ 6.144e-09 5.085e-09 -8.212 -8.294 -0.082 (0) + HSO4- 1.001e-07 8.288e-08 -6.999 -7.082 -0.082 41.12 + CaHSO4+ 6.139e-09 5.081e-09 -8.212 -8.294 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(311 K, 1 atm) - Anhydrite -0.19 -4.59 -4.40 CaSO4 - Gypsum -0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.13 H2 + Anhydrite -0.17 -4.59 -4.43 CaSO4 + 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) -21.96 -29.92 -7.97 H2S - O2(g) -56.16 -59.14 -2.97 O2 - Sulfur -16.31 -11.72 4.59 S + H2S(g) -110.56 -118.52 -7.97 H2S + O2(g) -11.86 -14.83 -2.97 O2 + Sulfur -82.76 -78.17 4.59 S Reaction step 15. @@ -1255,7 +1255,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.60 -4.41 1.000e+00 0 -1.000e+00 +Anhydrite -0.16 -4.60 -4.44 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ @@ -1268,20 +1268,20 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- pH = 6.885 Charge balance - pe = -1.183 Adjusted to redox equilibrium + pe = 9.818 Adjusted to redox equilibrium Specific Conductance (uS/cm, 39 oC) = 2872 Density (g/cm3) = 0.99465 Volume (L) = 0.97268 Activity of water = 1.000 Ionic strength = 4.184e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 39.00 - Electrical balance (eq) = -2.133e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 17 Total H = 1.070719e+02 Total O = 5.359535e+01 @@ -1290,39 +1290,39 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.561e-07 2.099e-07 -6.592 -6.678 -0.087 -3.44 - H+ 1.519e-07 1.303e-07 -6.819 -6.885 -0.067 0.00 + OH- 2.569e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 + H+ 1.517e-07 1.302e-07 -6.819 -6.885 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 Ca 1.540e-02 - Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -16.73 + Ca+2 1.046e-02 5.089e-03 -1.981 -2.293 -0.313 -17.57 CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 - CaOH+ 7.719e-09 6.479e-09 -8.112 -8.189 -0.076 (0) - CaHSO4+ 6.446e-09 5.334e-09 -8.191 -8.273 -0.082 (0) -H(0) 4.837e-15 - H2 2.418e-15 2.442e-15 -14.616 -14.612 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.844 -58.840 0.004 31.34 -S(-2) 1.480e-23 - HS- 9.022e-24 7.393e-24 -23.045 -23.131 -0.087 21.21 - H2S 5.781e-24 5.837e-24 -23.238 -23.234 0.004 37.21 - S-2 3.576e-29 1.713e-29 -28.447 -28.766 -0.320 (0) + CaOH+ 7.837e-09 6.484e-09 -8.106 -8.188 -0.082 (0) + CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) +H(0) 4.819e-37 + H2 2.410e-37 2.433e-37 -36.618 -36.614 0.004 28.59 +O(0) 2.882e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.34 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -111.051 -111.138 -0.087 21.21 + H2S 0.000e+00 0.000e+00 -111.245 -111.241 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.453 -116.773 -0.320 (0) S(6) 1.540e-02 - SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 14.75 + SO4-2 1.046e-02 4.989e-03 -1.981 -2.302 -0.321 15.83 CaSO4 4.943e-03 4.991e-03 -2.306 -2.302 0.004 7.94 - HSO4- 1.053e-07 8.719e-08 -6.978 -7.060 -0.082 36.05 - CaHSO4+ 6.446e-09 5.334e-09 -8.191 -8.273 -0.082 (0) + HSO4- 1.053e-07 8.711e-08 -6.978 -7.060 -0.082 41.15 + CaHSO4+ 6.441e-09 5.329e-09 -8.191 -8.273 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(312 K, 1 atm) - Anhydrite -0.18 -4.60 -4.41 CaSO4 + Anhydrite -0.16 -4.60 -4.44 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -11.49 -14.61 -3.13 H2 + H2(g) -33.49 -36.61 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -22.05 -30.02 -7.96 H2S - O2(g) -55.86 -58.84 -2.98 O2 - Sulfur -16.40 -11.83 4.57 S + H2S(g) -110.06 -118.02 -7.96 H2S + O2(g) -11.86 -14.84 -2.98 O2 + Sulfur -82.40 -77.83 4.57 S Reaction step 16. @@ -1336,8 +1336,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.60 -4.42 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ @@ -1348,21 +1348,21 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- - pH = 6.873 Charge balance - pe = -1.173 Adjusted to redox equilibrium + pH = 6.874 Charge balance + pe = 9.754 Adjusted to redox equilibrium Specific Conductance (uS/cm, 40 oC) = 2923 Density (g/cm3) = 0.99427 Volume (L) = 0.97305 Activity of water = 1.000 Ionic strength = 4.179e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 40.00 - Electrical balance (eq) = -2.144e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 17 Total H = 1.070719e+02 Total O = 5.359535e+01 @@ -1371,39 +1371,39 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.663e-07 2.182e-07 -6.575 -6.661 -0.087 -3.43 - H+ 1.561e-07 1.339e-07 -6.807 -6.873 -0.067 0.00 + OH- 2.670e-07 2.187e-07 -6.573 -6.660 -0.087 -3.55 + H+ 1.560e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.540e-02 - Ca+2 1.045e-02 5.078e-03 -1.981 -2.294 -0.313 -16.71 + Ca+2 1.045e-02 5.078e-03 -1.981 -2.294 -0.313 -17.57 CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 - CaOH+ 7.495e-09 6.289e-09 -8.125 -8.201 -0.076 (0) - CaHSO4+ 6.761e-09 5.593e-09 -8.170 -8.252 -0.082 (0) -H(0) 4.849e-15 - H2 2.425e-15 2.448e-15 -14.615 -14.611 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.553 -58.549 0.004 31.40 -S(-2) 1.170e-23 - HS- 7.114e-24 5.828e-24 -23.148 -23.234 -0.087 21.23 - H2S 4.582e-24 4.626e-24 -23.339 -23.335 0.004 37.21 - S-2 2.922e-29 1.398e-29 -28.534 -28.855 -0.320 (0) + CaOH+ 7.610e-09 6.295e-09 -8.119 -8.201 -0.082 (0) + CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) +H(0) 6.768e-37 + H2 3.384e-37 3.417e-37 -36.471 -36.466 0.004 28.59 +O(0) 2.872e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -110.569 -110.656 -0.087 21.23 + H2S 0.000e+00 0.000e+00 -110.761 -110.756 0.004 37.21 + S-2 0.000e+00 0.000e+00 -115.955 -116.275 -0.320 (0) S(6) 1.540e-02 - SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 14.80 + SO4-2 1.045e-02 4.978e-03 -1.981 -2.303 -0.322 15.88 CaSO4 4.956e-03 5.004e-03 -2.305 -2.301 0.004 7.96 - HSO4- 1.107e-07 9.162e-08 -6.956 -7.038 -0.082 36.09 - CaHSO4+ 6.761e-09 5.593e-09 -8.170 -8.252 -0.082 (0) + HSO4- 1.106e-07 9.153e-08 -6.956 -7.038 -0.082 41.19 + CaHSO4+ 6.755e-09 5.587e-09 -8.170 -8.253 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(313 K, 1 atm) - Anhydrite -0.17 -4.60 -4.42 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 + Anhydrite -0.15 -4.60 -4.45 CaSO4 + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.34 -36.47 -3.13 H2 H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -22.15 -30.11 -7.96 H2S - O2(g) -55.56 -58.55 -2.98 O2 - Sulfur -16.48 -11.94 4.55 S + H2S(g) -109.57 -117.53 -7.96 H2S + O2(g) -11.85 -14.84 -2.98 O2 + Sulfur -82.05 -77.50 4.55 S Reaction step 17. @@ -1417,7 +1417,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.16 -4.60 -4.44 1.000e+00 0 -1.000e+00 +Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 -----------------------------Solution composition------------------------------ @@ -1429,21 +1429,21 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 ----------------------------Description of solution---------------------------- - pH = 6.861 Charge balance - pe = -1.163 Adjusted to redox equilibrium + pH = 6.862 Charge balance + pe = 9.691 Adjusted to redox equilibrium Specific Conductance (uS/cm, 41 oC) = 2973 Density (g/cm3) = 0.99388 Volume (L) = 0.97343 Activity of water = 1.000 Ionic strength = 4.174e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 41.00 - Electrical balance (eq) = -2.175e-10 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 15 Total H = 1.070719e+02 Total O = 5.359534e+01 @@ -1452,39 +1452,39 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.768e-07 2.267e-07 -6.558 -6.645 -0.087 -3.42 - H+ 1.605e-07 1.376e-07 -6.795 -6.861 -0.067 0.00 + OH- 2.775e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 + H+ 1.603e-07 1.375e-07 -6.795 -6.862 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 Ca 1.540e-02 - Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -16.70 + Ca+2 1.043e-02 5.066e-03 -1.982 -2.295 -0.314 -17.57 CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 - CaOH+ 7.279e-09 6.106e-09 -8.138 -8.214 -0.076 (0) - CaHSO4+ 7.089e-09 5.862e-09 -8.149 -8.232 -0.083 (0) -H(0) 4.834e-15 - H2 2.417e-15 2.440e-15 -14.617 -14.613 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.259 -58.255 0.004 31.46 -S(-2) 9.048e-24 - HS- 5.492e-24 4.498e-24 -23.260 -23.347 -0.087 21.25 - H2S 3.555e-24 3.590e-24 -23.449 -23.445 0.004 37.22 - S-2 2.337e-29 1.117e-29 -28.631 -28.952 -0.321 (0) + CaOH+ 7.392e-09 6.113e-09 -8.131 -8.214 -0.083 (0) + CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) +H(0) 9.450e-37 + H2 4.725e-37 4.771e-37 -36.326 -36.321 0.004 28.59 +O(0) 2.883e-15 + O2 1.442e-15 1.456e-15 -14.841 -14.837 0.004 31.46 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -110.096 -110.183 -0.087 21.25 + H2S 0.000e+00 0.000e+00 -110.286 -110.281 0.004 37.22 + S-2 0.000e+00 0.000e+00 -115.467 -115.787 -0.321 (0) S(6) 1.540e-02 - SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 14.85 + SO4-2 1.043e-02 4.967e-03 -1.982 -2.304 -0.322 15.92 CaSO4 4.967e-03 5.015e-03 -2.304 -2.300 0.004 7.99 - HSO4- 1.163e-07 9.625e-08 -6.934 -7.017 -0.082 36.12 - CaHSO4+ 7.089e-09 5.862e-09 -8.149 -8.232 -0.083 (0) + HSO4- 1.163e-07 9.614e-08 -6.935 -7.017 -0.083 41.22 + CaHSO4+ 7.081e-09 5.856e-09 -8.150 -8.232 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(314 K, 1 atm) - Anhydrite -0.16 -4.60 -4.44 CaSO4 + Anhydrite -0.14 -4.60 -4.46 CaSO4 Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 + H2(g) -33.19 -36.32 -3.13 H2 H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -22.25 -30.21 -7.96 H2S - O2(g) -55.27 -58.25 -2.99 O2 - Sulfur -16.58 -12.05 4.53 S + H2S(g) -109.08 -117.04 -7.96 H2S + O2(g) -11.85 -14.84 -2.99 O2 + Sulfur -81.70 -77.18 4.53 S Reaction step 18. @@ -1498,7 +1498,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.60 -4.45 1.000e+00 0 -1.000e+00 +Anhydrite -0.13 -4.60 -4.48 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1511,20 +1511,20 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.850 Charge balance - pe = -1.154 Adjusted to redox equilibrium + pe = 9.629 Adjusted to redox equilibrium Specific Conductance (uS/cm, 42 oC) = 3023 Density (g/cm3) = 0.99349 Volume (L) = 0.97382 Activity of water = 1.000 Ionic strength = 4.168e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 42.00 - Electrical balance (eq) = -2.162e-10 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.070718e+02 Total O = 5.359532e+01 @@ -1533,39 +1533,39 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.877e-07 2.355e-07 -6.541 -6.628 -0.087 -3.41 - H+ 1.649e-07 1.414e-07 -6.783 -6.850 -0.067 0.00 + OH- 2.883e-07 2.360e-07 -6.540 -6.627 -0.087 -3.54 + H+ 1.647e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 Ca 1.540e-02 - Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -16.69 + Ca+2 1.042e-02 5.054e-03 -1.982 -2.296 -0.314 -17.57 CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 - CaHSO4+ 7.429e-09 6.142e-09 -8.129 -8.212 -0.083 (0) - CaOH+ 7.071e-09 5.930e-09 -8.151 -8.227 -0.076 (0) -H(0) 4.846e-15 - H2 2.423e-15 2.446e-15 -14.616 -14.611 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.971 -57.967 0.004 31.51 -S(-2) 7.164e-24 - HS- 4.340e-24 3.553e-24 -23.363 -23.449 -0.087 21.26 - H2S 2.824e-24 2.851e-24 -23.549 -23.545 0.004 37.22 - S-2 1.913e-29 9.133e-30 -28.718 -29.039 -0.321 (0) + CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) + CaOH+ 7.181e-09 5.937e-09 -8.144 -8.226 -0.083 (0) +H(0) 1.317e-36 + H2 6.585e-37 6.648e-37 -36.181 -36.177 0.004 28.59 +O(0) 2.894e-15 + O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.51 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -109.626 -109.713 -0.087 21.26 + H2S 0.000e+00 0.000e+00 -109.813 -109.809 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.981 -115.303 -0.321 (0) S(6) 1.540e-02 - SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 14.90 + SO4-2 1.042e-02 4.956e-03 -1.982 -2.305 -0.323 15.96 CaSO4 4.977e-03 5.025e-03 -2.303 -2.299 0.004 8.01 - HSO4- 1.222e-07 1.011e-07 -6.913 -6.995 -0.082 36.15 - CaHSO4+ 7.429e-09 6.142e-09 -8.129 -8.212 -0.083 (0) + HSO4- 1.221e-07 1.010e-07 -6.913 -6.996 -0.083 41.26 + CaHSO4+ 7.420e-09 6.135e-09 -8.130 -8.212 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(315 K, 1 atm) - Anhydrite -0.15 -4.60 -4.45 CaSO4 + Anhydrite -0.13 -4.60 -4.48 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 + H2(g) -33.05 -36.18 -3.13 H2 H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -22.34 -30.30 -7.96 H2S - O2(g) -54.97 -57.97 -2.99 O2 - Sulfur -16.66 -12.15 4.51 S + H2S(g) -108.60 -116.56 -7.96 H2S + O2(g) -11.84 -14.84 -2.99 O2 + Sulfur -81.36 -76.85 4.51 S Reaction step 19. @@ -1579,7 +1579,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.14 -4.60 -4.46 1.000e+00 0 -1.000e+00 +Anhydrite -0.12 -4.60 -4.49 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1591,21 +1591,21 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- - pH = 6.838 Charge balance - pe = -1.145 Adjusted to redox equilibrium + pH = 6.839 Charge balance + pe = 9.566 Adjusted to redox equilibrium Specific Conductance (uS/cm, 43 oC) = 3073 - Density (g/cm3) = 0.99309 + Density (g/cm3) = 0.99308 Volume (L) = 0.97421 Activity of water = 1.000 Ionic strength = 4.161e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 43.00 - Electrical balance (eq) = -2.171e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.070718e+02 Total O = 5.359527e+01 @@ -1614,39 +1614,39 @@ Gypsum -0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.988e-07 2.446e-07 -6.525 -6.612 -0.087 -3.40 - H+ 1.694e-07 1.452e-07 -6.771 -6.838 -0.067 0.00 + OH- 2.994e-07 2.451e-07 -6.524 -6.611 -0.087 -3.54 + H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 Ca 1.539e-02 - Ca+2 1.040e-02 5.042e-03 -1.983 -2.297 -0.315 -16.69 + Ca+2 1.040e-02 5.042e-03 -1.983 -2.297 -0.315 -17.57 CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 - CaHSO4+ 7.782e-09 6.432e-09 -8.109 -8.192 -0.083 (0) - CaOH+ 6.870e-09 5.760e-09 -8.163 -8.240 -0.077 (0) -H(0) 4.862e-15 - H2 2.431e-15 2.454e-15 -14.614 -14.610 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.686 -57.682 0.004 31.57 -S(-2) 5.700e-24 - HS- 3.446e-24 2.820e-24 -23.463 -23.550 -0.087 21.28 - H2S 2.255e-24 2.276e-24 -23.647 -23.643 0.004 37.22 - S-2 1.573e-29 7.505e-30 -28.803 -29.125 -0.321 (0) + CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) + CaOH+ 6.978e-09 5.768e-09 -8.156 -8.239 -0.083 (0) +H(0) 1.837e-36 + H2 9.183e-37 9.271e-37 -36.037 -36.033 0.004 28.59 +O(0) 2.887e-15 + O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 31.57 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -109.154 -109.241 -0.087 21.28 + H2S 0.000e+00 0.000e+00 -109.339 -109.335 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.494 -114.816 -0.321 (0) S(6) 1.539e-02 - SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 14.94 + SO4-2 1.040e-02 4.943e-03 -1.983 -2.306 -0.323 15.99 CaSO4 4.986e-03 5.034e-03 -2.302 -2.298 0.004 8.04 - HSO4- 1.283e-07 1.061e-07 -6.892 -6.974 -0.082 36.18 - CaHSO4+ 7.782e-09 6.432e-09 -8.109 -8.192 -0.083 (0) + HSO4- 1.282e-07 1.060e-07 -6.892 -6.975 -0.083 41.29 + CaHSO4+ 7.772e-09 6.424e-09 -8.109 -8.192 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(316 K, 1 atm) - Anhydrite -0.14 -4.60 -4.46 CaSO4 + Anhydrite -0.12 -4.60 -4.49 CaSO4 Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 + H2(g) -32.90 -36.03 -3.13 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -22.43 -30.39 -7.96 H2S - O2(g) -54.68 -57.68 -3.00 O2 - Sulfur -16.74 -12.26 4.49 S + H2S(g) -108.12 -116.08 -7.96 H2S + O2(g) -11.84 -14.84 -3.00 O2 + Sulfur -81.01 -76.53 4.49 S Reaction step 20. @@ -1660,171 +1660,171 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.13 -4.61 -4.47 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.538e-02 1.483e-02 - S 1.538e-02 1.483e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.827 Charge balance - pe = -1.135 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 44 oC) = 3122 - Density (g/cm3) = 0.99267 - Volume (L) = 0.97461 - Activity of water = 1.000 - Ionic strength = 4.154e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 44.00 - Electrical balance (eq) = -2.178e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.070718e+02 - Total O = 5.359521e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.103e-07 2.539e-07 -6.508 -6.595 -0.087 -3.40 - H+ 1.739e-07 1.490e-07 -6.760 -6.827 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.538e-02 - Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -16.68 - CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 - CaHSO4+ 8.148e-09 6.733e-09 -8.089 -8.172 -0.083 (0) - CaOH+ 6.676e-09 5.597e-09 -8.175 -8.252 -0.077 (0) -H(0) 4.850e-15 - H2 2.425e-15 2.448e-15 -14.615 -14.611 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.398 -57.394 0.004 31.62 -S(-2) 4.438e-24 - HS- 2.676e-24 2.190e-24 -23.572 -23.660 -0.087 21.29 - H2S 1.761e-24 1.778e-24 -23.754 -23.750 0.004 37.22 - S-2 1.266e-29 6.033e-30 -28.898 -29.219 -0.322 (0) -S(6) 1.538e-02 - SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 14.98 - CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 - HSO4- 1.347e-07 1.114e-07 -6.871 -6.953 -0.083 36.21 - CaHSO4+ 8.148e-09 6.733e-09 -8.089 -8.172 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(317 K, 1 atm) - - Anhydrite -0.13 -4.61 -4.47 CaSO4 - Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 - H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -22.53 -30.49 -7.96 H2S - O2(g) -54.39 -57.39 -3.00 O2 - Sulfur -16.83 -12.37 4.46 S - - -Reaction step 21. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.12 -4.61 -4.49 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.537e-02 1.482e-02 - S 1.537e-02 1.482e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.815 Charge balance - pe = -1.125 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 45 oC) = 3171 - Density (g/cm3) = 0.99226 - Volume (L) = 0.97502 - Activity of water = 1.000 - Ionic strength = 4.147e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 45.00 - Electrical balance (eq) = -2.195e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070717e+02 - Total O = 5.359514e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.221e-07 2.635e-07 -6.492 -6.579 -0.087 -3.40 - H+ 1.785e-07 1.530e-07 -6.748 -6.815 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.537e-02 - Ca+2 1.037e-02 5.015e-03 -1.984 -2.300 -0.315 -16.67 - CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 - CaHSO4+ 8.528e-09 7.046e-09 -8.069 -8.152 -0.083 (0) - CaOH+ 6.489e-09 5.439e-09 -8.188 -8.264 -0.077 (0) -H(0) 4.837e-15 - H2 2.418e-15 2.442e-15 -14.616 -14.612 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.111 -57.107 0.004 31.67 -S(-2) 3.456e-24 - HS- 2.080e-24 1.701e-24 -23.682 -23.769 -0.087 21.30 - H2S 1.376e-24 1.390e-24 -23.861 -23.857 0.004 37.23 - S-2 1.019e-29 4.851e-30 -28.992 -29.314 -0.322 (0) -S(6) 1.537e-02 - SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 15.01 - CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 - HSO4- 1.414e-07 1.169e-07 -6.850 -6.932 -0.083 36.24 - CaHSO4+ 8.528e-09 7.046e-09 -8.069 -8.152 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(318 K, 1 atm) - - Anhydrite -0.12 -4.61 -4.49 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 - H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -22.63 -30.58 -7.95 H2S - O2(g) -54.10 -57.11 -3.01 O2 - Sulfur -16.92 -12.48 4.44 S - - -Reaction step 22. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - Anhydrite -0.11 -4.61 -4.50 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.538e-02 1.483e-02 + S 1.538e-02 1.483e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.827 Charge balance + pe = 9.504 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 44 oC) = 3122 + Density (g/cm3) = 0.99267 + Volume (L) = 0.97461 + Activity of water = 1.000 + Ionic strength = 4.154e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 44.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.070718e+02 + Total O = 5.359521e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.109e-07 2.544e-07 -6.507 -6.594 -0.087 -3.53 + H+ 1.737e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 +Ca 1.538e-02 + Ca+2 1.039e-02 5.028e-03 -1.984 -2.299 -0.315 -17.58 + CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 + CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) + CaOH+ 6.782e-09 5.604e-09 -8.169 -8.251 -0.083 (0) +H(0) 2.559e-36 + H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.62 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -108.684 -108.771 -0.087 21.29 + H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.008 -114.330 -0.322 (0) +S(6) 1.538e-02 + SO4-2 1.039e-02 4.931e-03 -1.984 -2.307 -0.324 16.02 + CaSO4 4.993e-03 5.041e-03 -2.302 -2.297 0.004 8.06 + HSO4- 1.346e-07 1.112e-07 -6.871 -6.954 -0.083 41.32 + CaHSO4+ 8.138e-09 6.724e-09 -8.090 -8.172 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(317 K, 1 atm) + + Anhydrite -0.11 -4.61 -4.50 CaSO4 + Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.76 -35.89 -3.13 H2 + H2O(g) -1.05 -0.00 1.05 H2O + H2S(g) -107.64 -115.60 -7.96 H2S + O2(g) -11.83 -14.84 -3.00 O2 + Sulfur -80.67 -76.20 4.46 S + + +Reaction step 21. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.537e-02 1.482e-02 + S 1.537e-02 1.482e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.816 Charge balance + pe = 9.442 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 45 oC) = 3171 + Density (g/cm3) = 0.99225 + Volume (L) = 0.97502 + Activity of water = 1.000 + Ionic strength = 4.147e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 45.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070717e+02 + Total O = 5.359514e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.227e-07 2.640e-07 -6.491 -6.578 -0.087 -3.53 + H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 +Ca 1.537e-02 + Ca+2 1.037e-02 5.015e-03 -1.984 -2.300 -0.315 -17.58 + CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 + CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) + CaOH+ 6.593e-09 5.446e-09 -8.181 -8.264 -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 + 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 -108.226 -108.313 -0.087 21.30 + H2S 0.000e+00 0.000e+00 -108.406 -108.401 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.535 -113.857 -0.322 (0) +S(6) 1.537e-02 + SO4-2 1.037e-02 4.918e-03 -1.984 -2.308 -0.324 16.05 + CaSO4 4.999e-03 5.047e-03 -2.301 -2.297 0.004 8.08 + HSO4- 1.413e-07 1.167e-07 -6.850 -6.933 -0.083 41.35 + CaHSO4+ 8.517e-09 7.036e-09 -8.070 -8.153 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(318 K, 1 atm) + + Anhydrite -0.10 -4.61 -4.51 CaSO4 + Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.62 -35.75 -3.13 H2 + H2O(g) -1.03 -0.00 1.03 H2O + H2S(g) -107.18 -115.13 -7.95 H2S + O2(g) -11.83 -14.84 -3.01 O2 + Sulfur -80.33 -75.88 4.44 S + + +Reaction step 22. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 + -----------------------------Solution composition------------------------------ Elements Molality Moles @@ -1834,21 +1834,21 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- - pH = 6.804 Charge balance - pe = -1.117 Adjusted to redox equilibrium + pH = 6.805 Charge balance + pe = 9.381 Adjusted to redox equilibrium Specific Conductance (uS/cm, 46 oC) = 3220 Density (g/cm3) = 0.99183 Volume (L) = 0.97543 Activity of water = 1.000 Ionic strength = 4.139e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 46.00 - Electrical balance (eq) = -2.192e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 15 Total H = 1.070717e+02 Total O = 5.359505e+01 @@ -1857,39 +1857,39 @@ Gypsum -0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.343e-07 2.734e-07 -6.476 -6.563 -0.087 -3.40 - H+ 1.831e-07 1.569e-07 -6.737 -6.804 -0.067 0.00 + OH- 3.348e-07 2.739e-07 -6.475 -6.562 -0.087 -3.53 + H+ 1.829e-07 1.567e-07 -6.738 -6.805 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 Ca 1.535e-02 - Ca+2 1.035e-02 5.001e-03 -1.985 -2.301 -0.316 -16.67 + Ca+2 1.035e-02 5.001e-03 -1.985 -2.301 -0.316 -17.58 CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 - CaHSO4+ 8.922e-09 7.369e-09 -8.050 -8.133 -0.083 (0) - CaOH+ 6.309e-09 5.287e-09 -8.200 -8.277 -0.077 (0) -H(0) 4.878e-15 - H2 2.439e-15 2.462e-15 -14.613 -14.609 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.836 -56.832 0.004 31.72 -S(-2) 2.819e-24 - HS- 1.692e-24 1.384e-24 -23.772 -23.859 -0.087 21.31 - H2S 1.127e-24 1.137e-24 -23.948 -23.944 0.004 37.23 - S-2 8.584e-30 4.084e-30 -29.066 -29.389 -0.323 (0) + CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) + CaOH+ 6.410e-09 5.294e-09 -8.193 -8.276 -0.083 (0) +H(0) 4.905e-36 + H2 2.452e-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 -107.763 -107.850 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.940 -107.936 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.057 -113.379 -0.323 (0) S(6) 1.535e-02 - SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 15.04 + SO4-2 1.035e-02 4.904e-03 -1.985 -2.309 -0.324 16.07 CaSO4 5.004e-03 5.052e-03 -2.301 -2.297 0.004 8.11 - HSO4- 1.483e-07 1.226e-07 -6.829 -6.912 -0.083 36.27 - CaHSO4+ 8.922e-09 7.369e-09 -8.050 -8.133 -0.083 (0) + HSO4- 1.482e-07 1.224e-07 -6.829 -6.912 -0.083 41.37 + CaHSO4+ 8.910e-09 7.359e-09 -8.050 -8.133 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(319 K, 1 atm) - Anhydrite -0.11 -4.61 -4.50 CaSO4 - Gypsum -0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -11.47 -14.61 -3.13 H2 + Anhydrite -0.09 -4.61 -4.53 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.47 -35.61 -3.13 H2 H2O(g) -1.00 -0.00 1.00 H2O - H2S(g) -22.71 -30.66 -7.95 H2S - O2(g) -53.82 -56.83 -3.01 O2 - Sulfur -16.99 -12.57 4.42 S + H2S(g) -106.70 -114.65 -7.95 H2S + O2(g) -11.82 -14.84 -3.01 O2 + Sulfur -79.99 -75.56 4.42 S Reaction step 23. @@ -1903,7 +1903,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 +Anhydrite -0.08 -4.61 -4.54 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1915,21 +1915,21 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- - pH = 6.793 Charge balance - pe = -1.108 Adjusted to redox equilibrium + pH = 6.794 Charge balance + pe = 9.320 Adjusted to redox equilibrium Specific Conductance (uS/cm, 47 oC) = 3269 Density (g/cm3) = 0.99140 Volume (L) = 0.97586 Activity of water = 1.000 Ionic strength = 4.130e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 47.00 - Electrical balance (eq) = -2.198e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 17 Total H = 1.070716e+02 Total O = 5.359495e+01 @@ -1938,39 +1938,39 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.468e-07 2.836e-07 -6.460 -6.547 -0.087 -3.40 - H+ 1.878e-07 1.609e-07 -6.726 -6.793 -0.067 0.00 + OH- 3.473e-07 2.840e-07 -6.459 -6.547 -0.087 -3.53 + H+ 1.876e-07 1.607e-07 -6.727 -6.794 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 Ca 1.533e-02 - Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -16.66 + Ca+2 1.032e-02 4.986e-03 -1.986 -2.302 -0.316 -17.59 CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 - CaHSO4+ 9.331e-09 7.705e-09 -8.030 -8.113 -0.083 (0) - CaOH+ 6.135e-09 5.140e-09 -8.212 -8.289 -0.077 (0) -H(0) 4.862e-15 - H2 2.431e-15 2.454e-15 -14.614 -14.610 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.552 -56.548 0.004 31.77 -S(-2) 2.195e-24 - HS- 1.315e-24 1.075e-24 -23.881 -23.969 -0.087 21.32 - H2S 8.805e-25 8.889e-25 -24.055 -24.051 0.004 37.23 - S-2 6.906e-30 3.283e-30 -29.161 -29.484 -0.323 (0) + CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) + CaOH+ 6.234e-09 5.148e-09 -8.205 -8.288 -0.083 (0) +H(0) 6.770e-36 + H2 3.385e-36 3.417e-36 -35.470 -35.466 0.004 28.59 +O(0) 2.892e-15 + O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 31.77 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -107.307 -107.394 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.481 -107.477 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.586 -112.909 -0.323 (0) S(6) 1.533e-02 - SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 15.07 + SO4-2 1.032e-02 4.890e-03 -1.986 -2.311 -0.325 16.08 CaSO4 5.008e-03 5.056e-03 -2.300 -2.296 0.004 8.13 - HSO4- 1.555e-07 1.285e-07 -6.808 -6.891 -0.083 36.29 - CaHSO4+ 9.331e-09 7.705e-09 -8.030 -8.113 -0.083 (0) + HSO4- 1.554e-07 1.283e-07 -6.808 -6.892 -0.083 41.40 + CaHSO4+ 9.317e-09 7.693e-09 -8.031 -8.114 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(320 K, 1 atm) - Anhydrite -0.10 -4.61 -4.51 CaSO4 + Anhydrite -0.08 -4.61 -4.54 CaSO4 Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.13 H2 + H2(g) -32.33 -35.47 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -22.81 -30.76 -7.95 H2S - O2(g) -53.53 -56.55 -3.02 O2 - Sulfur -17.08 -12.68 4.40 S + H2S(g) -106.24 -114.19 -7.95 H2S + O2(g) -11.82 -14.84 -3.02 O2 + Sulfur -79.65 -75.25 4.40 S Reaction step 24. @@ -1984,7 +1984,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.62 -4.53 1.000e+00 0 -1.000e+00 +Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 -----------------------------Solution composition------------------------------ @@ -1997,18 +1997,18 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 ----------------------------Description of solution---------------------------- pH = 6.783 Charge balance - pe = -1.095 Adjusted to redox equilibrium + pe = 9.257 Adjusted to redox equilibrium Specific Conductance (uS/cm, 48 oC) = 3317 Density (g/cm3) = 0.99096 Volume (L) = 0.97628 Activity of water = 1.000 Ionic strength = 4.121e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 48.00 - Electrical balance (eq) = -2.204e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.070715e+02 @@ -2019,39 +2019,39 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.597e-07 2.941e-07 -6.444 -6.532 -0.087 -3.40 - H+ 1.926e-07 1.650e-07 -6.715 -6.783 -0.067 0.00 + OH- 3.602e-07 2.945e-07 -6.443 -6.531 -0.087 -3.54 + H+ 1.923e-07 1.647e-07 -6.716 -6.783 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 Ca 1.531e-02 - Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -16.66 + Ca+2 1.030e-02 4.971e-03 -1.987 -2.304 -0.316 -17.60 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 - CaHSO4+ 9.753e-09 8.052e-09 -8.011 -8.094 -0.083 (0) - CaOH+ 5.968e-09 4.999e-09 -8.224 -8.301 -0.077 (0) -H(0) 4.779e-15 - H2 2.389e-15 2.412e-15 -14.622 -14.618 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.258 -56.254 0.004 31.83 -S(-2) 1.619e-24 - HS- 9.672e-25 7.908e-25 -24.014 -24.102 -0.087 21.33 - H2S 6.519e-25 6.581e-25 -24.186 -24.182 0.004 37.23 - S-2 5.262e-30 2.500e-30 -29.279 -29.602 -0.323 (0) + CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) + CaOH+ 6.064e-09 5.006e-09 -8.217 -8.300 -0.083 (0) +H(0) 9.422e-36 + H2 4.711e-36 4.756e-36 -35.327 -35.323 0.004 28.59 +O(0) 2.839e-15 + O2 1.419e-15 1.433e-15 -14.848 -14.844 0.004 31.83 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -106.836 -106.923 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -107.008 -107.004 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.099 -112.423 -0.323 (0) S(6) 1.531e-02 - SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 15.09 + SO4-2 1.030e-02 4.875e-03 -1.987 -2.312 -0.325 16.10 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.15 - HSO4- 1.631e-07 1.347e-07 -6.788 -6.871 -0.083 36.32 - CaHSO4+ 9.753e-09 8.052e-09 -8.011 -8.094 -0.083 (0) + HSO4- 1.630e-07 1.345e-07 -6.788 -6.871 -0.083 41.42 + CaHSO4+ 9.739e-09 8.040e-09 -8.011 -8.095 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(321 K, 1 atm) - Anhydrite -0.09 -4.62 -4.53 CaSO4 + Anhydrite -0.07 -4.62 -4.55 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -11.48 -14.62 -3.14 H2 + H2(g) -32.19 -35.32 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -22.93 -30.88 -7.95 H2S - O2(g) -53.23 -56.25 -3.02 O2 - Sulfur -17.19 -12.81 4.38 S + H2S(g) -105.76 -113.71 -7.95 H2S + O2(g) -11.82 -14.84 -3.02 O2 + Sulfur -79.31 -74.92 4.38 S Reaction step 25. @@ -2065,7 +2065,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00 +Anhydrite -0.06 -4.62 -4.56 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ @@ -2077,21 +2077,21 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- - pH = 6.772 Charge balance - pe = -1.088 Adjusted to redox equilibrium + pH = 6.773 Charge balance + pe = 9.198 Adjusted to redox equilibrium Specific Conductance (uS/cm, 49 oC) = 3365 Density (g/cm3) = 0.99051 Volume (L) = 0.97672 Activity of water = 1.000 Ionic strength = 4.111e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 49.00 - Electrical balance (eq) = -2.205e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 21 Total H = 1.070714e+02 Total O = 5.359470e+01 @@ -2100,39 +2100,39 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.729e-07 3.049e-07 -6.428 -6.516 -0.088 -3.41 - H+ 1.974e-07 1.691e-07 -6.705 -6.772 -0.067 0.00 + OH- 3.734e-07 3.053e-07 -6.428 -6.515 -0.088 -3.54 + H+ 1.971e-07 1.688e-07 -6.705 -6.773 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.529e-02 - Ca+2 1.028e-02 4.955e-03 -1.988 -2.305 -0.317 -16.66 + Ca+2 1.028e-02 4.955e-03 -1.988 -2.305 -0.317 -17.60 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 - CaHSO4+ 1.019e-08 8.411e-09 -7.992 -8.075 -0.083 (0) - CaOH+ 5.806e-09 4.862e-09 -8.236 -8.313 -0.077 (0) -H(0) 4.812e-15 - H2 2.406e-15 2.429e-15 -14.619 -14.615 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.987 -55.983 0.004 31.88 -S(-2) 1.318e-24 - HS- 7.851e-25 6.418e-25 -24.105 -24.193 -0.088 21.33 - H2S 5.325e-25 5.376e-25 -24.274 -24.270 0.004 37.23 - S-2 4.423e-30 2.099e-30 -29.354 -29.678 -0.324 (0) + CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) + CaOH+ 5.900e-09 4.870e-09 -8.229 -8.312 -0.083 (0) +H(0) 1.290e-35 + H2 6.448e-36 6.509e-36 -35.191 -35.186 0.004 28.59 +O(0) 2.870e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 31.88 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -106.393 -106.481 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -106.563 -106.559 0.004 37.23 + S-2 0.000e+00 0.000e+00 -111.642 -111.966 -0.324 (0) S(6) 1.529e-02 - SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 15.11 + SO4-2 1.028e-02 4.860e-03 -1.988 -2.313 -0.325 16.11 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.17 - HSO4- 1.709e-07 1.412e-07 -6.767 -6.850 -0.083 36.34 - CaHSO4+ 1.019e-08 8.411e-09 -7.992 -8.075 -0.083 (0) + HSO4- 1.708e-07 1.410e-07 -6.768 -6.851 -0.083 41.44 + CaHSO4+ 1.018e-08 8.399e-09 -7.992 -8.076 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(322 K, 1 atm) - Anhydrite -0.08 -4.62 -4.54 CaSO4 + Anhydrite -0.06 -4.62 -4.56 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.14 H2 + H2(g) -32.05 -35.19 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -23.02 -30.96 -7.95 H2S - O2(g) -52.96 -55.98 -3.03 O2 - Sulfur -17.26 -12.90 4.36 S + H2S(g) -105.31 -113.25 -7.95 H2S + O2(g) -11.81 -14.84 -3.03 O2 + Sulfur -78.98 -74.62 4.36 S Reaction step 26. @@ -2146,7 +2146,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.07 -4.62 -4.55 1.000e+00 0 -1.000e+00 +Anhydrite -0.05 -4.62 -4.58 1.000e+00 0 -1.000e+00 Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ @@ -2158,21 +2158,21 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- - pH = 6.761 Charge balance - pe = 9.532 Adjusted to redox equilibrium + pH = 6.762 Charge balance + pe = -1.872 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 3413 Density (g/cm3) = 0.99006 Volume (L) = 0.97716 Activity of water = 1.000 Ionic strength = 4.101e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.00 - Electrical balance (eq) = -2.147e-10 + Electrical balance (eq) = -8.232e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 + Iterations = 41 Total H = 1.070713e+02 Total O = 5.359455e+01 @@ -2181,39 +2181,39 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.866e-07 3.160e-07 -6.413 -6.500 -0.088 -3.41 - H+ 2.023e-07 1.732e-07 -6.694 -6.761 -0.067 0.00 + OH- 3.871e-07 3.164e-07 -6.412 -6.500 -0.088 -3.55 + H+ 2.020e-07 1.729e-07 -6.695 -6.762 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 Ca 1.526e-02 - Ca+2 1.025e-02 4.939e-03 -1.989 -2.306 -0.317 -16.66 + Ca+2 1.025e-02 4.939e-03 -1.989 -2.306 -0.317 -17.61 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 - CaHSO4+ 1.064e-08 8.783e-09 -7.973 -8.056 -0.083 (0) - CaOH+ 5.650e-09 4.731e-09 -8.248 -8.325 -0.077 (0) -H(0) 2.886e-36 - H2 1.443e-36 1.457e-36 -35.841 -35.837 0.004 28.59 -O(0) 1.081e-13 - O2 5.403e-14 5.454e-14 -13.267 -13.263 0.004 31.92 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.095 -109.183 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -109.261 -109.257 0.004 37.24 - S-2 0.000e+00 0.000e+00 -114.330 -114.654 -0.324 (0) + CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) + CaOH+ 5.742e-09 4.738e-09 -8.241 -8.324 -0.083 (0) +H(0) 1.847e-13 + H2 9.233e-14 9.321e-14 -13.035 -13.031 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.879 -58.875 0.004 31.92 +S(-2) 2.258e-18 + HS- 1.343e-18 1.097e-18 -17.872 -17.960 -0.088 21.34 + H2S 9.153e-19 9.239e-19 -18.038 -18.034 0.004 37.24 + S-2 7.845e-24 3.721e-24 -23.105 -23.429 -0.324 (0) S(6) 1.526e-02 - SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 15.13 + SO4-2 1.025e-02 4.845e-03 -1.989 -2.315 -0.326 16.12 CaSO4 5.012e-03 5.059e-03 -2.300 -2.296 0.004 8.19 - HSO4- 1.791e-07 1.479e-07 -6.747 -6.830 -0.083 36.36 - CaHSO4+ 1.064e-08 8.783e-09 -7.973 -8.056 -0.083 (0) + HSO4- 1.790e-07 1.477e-07 -6.747 -6.831 -0.083 41.46 + CaHSO4+ 1.063e-08 8.770e-09 -7.974 -8.057 -0.083 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 1 atm) - Anhydrite -0.07 -4.62 -4.55 CaSO4 + Anhydrite -0.05 -4.62 -4.58 CaSO4 Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.70 -35.84 -3.14 H2 + H2(g) -9.89 -13.03 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -108.00 -115.94 -7.95 H2S - O2(g) -10.23 -13.26 -3.03 O2 - Sulfur -81.01 -76.67 4.34 S + H2S(g) -16.77 -24.72 -7.95 H2S + O2(g) -55.85 -58.88 -3.03 O2 + Sulfur -12.60 -8.25 4.34 S Reaction step 27. @@ -2227,7 +2227,7 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.06 -4.62 -4.57 1.000e+00 0 -1.000e+00 +Anhydrite -0.04 -4.62 -4.59 1.000e+00 0 -1.000e+00 Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ @@ -2239,21 +2239,21 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- - pH = 6.751 Charge balance - pe = -1.071 Adjusted to redox equilibrium + pH = 6.752 Charge balance + pe = 9.078 Adjusted to redox equilibrium Specific Conductance (uS/cm, 51 oC) = 3460 Density (g/cm3) = 0.98960 Volume (L) = 0.97761 Activity of water = 1.000 Ionic strength = 4.090e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 51.00 - Electrical balance (eq) = -2.207e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.070712e+02 Total O = 5.359439e+01 @@ -2262,39 +2262,39 @@ Gypsum -0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.006e-07 3.274e-07 -6.397 -6.485 -0.088 -3.42 - H+ 2.072e-07 1.774e-07 -6.684 -6.751 -0.067 0.00 + OH- 4.011e-07 3.278e-07 -6.397 -6.484 -0.088 -3.56 + H+ 2.069e-07 1.771e-07 -6.684 -6.752 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 Ca 1.524e-02 - Ca+2 1.023e-02 4.923e-03 -1.990 -2.308 -0.317 -16.66 + Ca+2 1.023e-02 4.923e-03 -1.990 -2.308 -0.317 -17.62 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 - CaHSO4+ 1.111e-08 9.168e-09 -7.954 -8.038 -0.084 (0) - CaOH+ 5.499e-09 4.604e-09 -8.260 -8.337 -0.077 (0) -H(0) 4.820e-15 - H2 2.410e-15 2.433e-15 -14.618 -14.614 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.439 -55.435 0.004 31.97 -S(-2) 8.329e-25 - HS- 4.937e-25 4.034e-25 -24.307 -24.394 -0.088 21.34 - H2S 3.392e-25 3.424e-25 -24.470 -24.465 0.004 37.24 - S-2 2.982e-30 1.413e-30 -29.526 -29.850 -0.324 (0) + CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) + CaOH+ 5.589e-09 4.611e-09 -8.253 -8.336 -0.084 (0) +H(0) 2.423e-35 + H2 1.211e-35 1.223e-35 -34.917 -34.913 0.004 28.59 +O(0) 2.881e-15 + O2 1.441e-15 1.454e-15 -14.841 -14.837 0.004 31.97 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.502 -105.590 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.666 -105.661 0.004 37.24 + S-2 0.000e+00 0.000e+00 -110.720 -111.044 -0.324 (0) S(6) 1.524e-02 - SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 15.14 + SO4-2 1.023e-02 4.829e-03 -1.990 -2.316 -0.326 16.12 CaSO4 5.010e-03 5.058e-03 -2.300 -2.296 0.004 8.21 - HSO4- 1.876e-07 1.549e-07 -6.727 -6.810 -0.083 36.38 - CaHSO4+ 1.111e-08 9.168e-09 -7.954 -8.038 -0.084 (0) + HSO4- 1.875e-07 1.547e-07 -6.727 -6.811 -0.084 41.48 + CaHSO4+ 1.110e-08 9.154e-09 -7.955 -8.038 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(324 K, 1 atm) - Anhydrite -0.06 -4.62 -4.57 CaSO4 + Anhydrite -0.04 -4.62 -4.59 CaSO4 Gypsum -0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -11.48 -14.61 -3.14 H2 + H2(g) -31.78 -34.91 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -23.20 -31.15 -7.95 H2S - O2(g) -52.40 -55.43 -3.03 O2 - Sulfur -17.43 -13.10 4.32 S + H2S(g) -104.40 -112.34 -7.95 H2S + O2(g) -11.80 -14.84 -3.03 O2 + Sulfur -78.33 -74.00 4.32 S Reaction step 28. @@ -2308,8 +2308,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.63 -4.58 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Anhydrite -0.03 -4.63 -4.60 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ @@ -2320,21 +2320,21 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 ----------------------------Description of solution---------------------------- - pH = 6.741 Charge balance - pe = -1.063 Adjusted to redox equilibrium + pH = 6.742 Charge balance + pe = 9.018 Adjusted to redox equilibrium Specific Conductance (uS/cm, 52 oC) = 3507 Density (g/cm3) = 0.98913 Volume (L) = 0.97806 Activity of water = 1.000 Ionic strength = 4.079e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 52.00 - Electrical balance (eq) = -2.207e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 21 Total H = 1.070711e+02 Total O = 5.359422e+01 @@ -2343,39 +2343,39 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.151e-07 3.391e-07 -6.382 -6.470 -0.088 -3.43 - H+ 2.122e-07 1.816e-07 -6.673 -6.741 -0.068 0.00 + OH- 4.155e-07 3.395e-07 -6.381 -6.469 -0.088 -3.57 + H+ 2.118e-07 1.813e-07 -6.674 -6.742 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 Ca 1.521e-02 - Ca+2 1.020e-02 4.906e-03 -1.991 -2.309 -0.318 -16.66 + Ca+2 1.020e-02 4.906e-03 -1.991 -2.309 -0.318 -17.63 CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 - CaHSO4+ 1.160e-08 9.565e-09 -7.936 -8.019 -0.084 (0) - CaOH+ 5.354e-09 4.481e-09 -8.271 -8.349 -0.077 (0) -H(0) 4.841e-15 - H2 2.420e-15 2.443e-15 -14.616 -14.612 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.170 -55.166 0.004 32.02 -S(-2) 6.730e-25 - HS- 3.978e-25 3.250e-25 -24.400 -24.488 -0.088 21.34 - H2S 2.752e-25 2.778e-25 -24.560 -24.556 0.004 37.24 - S-2 2.487e-30 1.178e-30 -29.604 -29.929 -0.325 (0) + CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) + CaOH+ 5.441e-09 4.488e-09 -8.264 -8.348 -0.084 (0) +H(0) 3.321e-35 + H2 1.660e-35 1.676e-35 -34.780 -34.776 0.004 28.59 +O(0) 2.871e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 32.02 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.056 -105.143 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.216 -105.212 0.004 37.24 + S-2 0.000e+00 0.000e+00 -110.259 -110.583 -0.325 (0) S(6) 1.521e-02 - SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 15.15 + SO4-2 1.020e-02 4.812e-03 -1.991 -2.318 -0.326 16.12 CaSO4 5.008e-03 5.055e-03 -2.300 -2.296 0.004 8.23 - HSO4- 1.964e-07 1.622e-07 -6.707 -6.790 -0.083 36.39 - CaHSO4+ 1.160e-08 9.565e-09 -7.936 -8.019 -0.084 (0) + HSO4- 1.963e-07 1.619e-07 -6.707 -6.791 -0.084 41.50 + CaHSO4+ 1.158e-08 9.550e-09 -7.936 -8.020 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(325 K, 1 atm) - Anhydrite -0.05 -4.63 -4.58 CaSO4 - Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -11.47 -14.61 -3.14 H2 + Anhydrite -0.03 -4.63 -4.60 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.64 -34.78 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -23.28 -31.23 -7.94 H2S - O2(g) -52.13 -55.17 -3.04 O2 - Sulfur -17.51 -13.20 4.30 S + H2S(g) -103.94 -111.89 -7.94 H2S + O2(g) -11.80 -14.84 -3.04 O2 + Sulfur -78.00 -73.69 4.30 S Reaction step 29. @@ -2389,8 +2389,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.04 -4.63 -4.59 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.02 -4.63 -4.61 1.000e+00 0 -1.000e+00 +Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ @@ -2402,20 +2402,20 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 ----------------------------Description of solution---------------------------- pH = 6.731 Charge balance - pe = 9.353 Adjusted to redox equilibrium + pe = 8.957 Adjusted to redox equilibrium Specific Conductance (uS/cm, 53 oC) = 3554 Density (g/cm3) = 0.98866 - Volume (L) = 0.97853 + Volume (L) = 0.97852 Activity of water = 1.000 Ionic strength = 4.068e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 53.00 - Electrical balance (eq) = -3.180e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 18 Total H = 1.070710e+02 Total O = 5.359403e+01 @@ -2424,39 +2424,39 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.299e-07 3.512e-07 -6.367 -6.454 -0.088 -3.45 - H+ 2.172e-07 1.859e-07 -6.663 -6.731 -0.068 0.00 + OH- 4.304e-07 3.516e-07 -6.366 -6.454 -0.088 -3.58 + H+ 2.168e-07 1.856e-07 -6.664 -6.731 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 Ca 1.517e-02 - Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -16.66 + Ca+2 1.017e-02 4.889e-03 -1.993 -2.311 -0.318 -17.64 CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 - CaHSO4+ 1.210e-08 9.976e-09 -7.917 -8.001 -0.084 (0) - CaOH+ 5.213e-09 4.363e-09 -8.283 -8.360 -0.077 (0) -H(0) 7.391e-36 - H2 3.695e-36 3.730e-36 -35.432 -35.428 0.004 28.59 -O(0) 1.081e-13 - O2 5.403e-14 5.454e-14 -13.267 -13.263 0.004 32.07 + CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) + CaOH+ 5.299e-09 4.370e-09 -8.276 -8.360 -0.084 (0) +H(0) 4.556e-35 + H2 2.278e-35 2.299e-35 -34.642 -34.638 0.004 28.59 +O(0) 2.844e-15 + O2 1.422e-15 1.435e-15 -14.847 -14.843 0.004 32.07 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.766 -107.854 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -107.923 -107.919 0.004 37.24 - S-2 0.000e+00 0.000e+00 -112.955 -113.280 -0.325 (0) + HS- 0.000e+00 0.000e+00 -104.607 -104.695 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -104.765 -104.761 0.004 37.24 + S-2 0.000e+00 0.000e+00 -109.795 -110.120 -0.325 (0) S(6) 1.517e-02 - SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 15.16 + SO4-2 1.017e-02 4.796e-03 -1.993 -2.319 -0.326 16.12 CaSO4 5.005e-03 5.052e-03 -2.301 -2.297 0.004 8.25 - HSO4- 2.056e-07 1.697e-07 -6.687 -6.770 -0.083 36.41 - CaHSO4+ 1.210e-08 9.976e-09 -7.917 -8.001 -0.084 (0) + HSO4- 2.055e-07 1.695e-07 -6.687 -6.771 -0.084 41.51 + CaHSO4+ 1.208e-08 9.960e-09 -7.918 -8.002 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(326 K, 1 atm) - Anhydrite -0.04 -4.63 -4.59 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -32.29 -35.43 -3.14 H2 + Anhydrite -0.02 -4.63 -4.61 CaSO4 + Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.50 -34.64 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -106.64 -114.58 -7.94 H2S - O2(g) -10.22 -13.26 -3.04 O2 - Sulfur -80.04 -75.75 4.28 S + H2S(g) -103.48 -111.43 -7.94 H2S + O2(g) -11.80 -14.84 -3.04 O2 + Sulfur -77.67 -73.38 4.28 S Reaction step 30. @@ -2470,8 +2470,8 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.63 -4.61 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.01 -4.63 -4.63 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ @@ -2482,21 +2482,21 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 ----------------------------Description of solution---------------------------- - pH = 6.721 Charge balance - pe = 9.294 Adjusted to redox equilibrium + pH = 6.722 Charge balance + pe = -1.621 Adjusted to redox equilibrium Specific Conductance (uS/cm, 54 oC) = 3600 Density (g/cm3) = 0.98818 Volume (L) = 0.97899 Activity of water = 1.000 Ionic strength = 4.056e-02 Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Total alkalinity (eq/kg) = 1.261e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 54.00 - Electrical balance (eq) = -2.274e-10 + Electrical balance (eq) = -1.191e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 + Iterations = 44 Total H = 1.070708e+02 Total O = 5.359383e+01 @@ -2505,39 +2505,39 @@ Gypsum -0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.854e-01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.452e-07 3.636e-07 -6.351 -6.439 -0.088 -3.46 - H+ 2.222e-07 1.902e-07 -6.653 -6.721 -0.068 0.00 + OH- 4.456e-07 3.640e-07 -6.351 -6.439 -0.088 -3.59 + H+ 2.219e-07 1.899e-07 -6.654 -6.722 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 Ca 1.514e-02 - Ca+2 1.014e-02 4.871e-03 -1.994 -2.312 -0.318 -16.67 + Ca+2 1.014e-02 4.871e-03 -1.994 -2.312 -0.318 -17.65 CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 - CaHSO4+ 1.261e-08 1.040e-08 -7.899 -7.983 -0.084 (0) - CaOH+ 5.078e-09 4.249e-09 -8.294 -8.372 -0.077 (0) -H(0) 1.007e-35 - H2 5.036e-36 5.084e-36 -35.298 -35.294 0.004 28.59 -O(0) 1.080e-13 - O2 5.402e-14 5.453e-14 -13.267 -13.263 0.004 32.11 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.329 -107.416 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -107.483 -107.479 0.004 37.24 - S-2 0.000e+00 0.000e+00 -112.502 -112.827 -0.325 (0) + CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) + CaOH+ 5.161e-09 4.256e-09 -8.287 -8.371 -0.084 (0) +H(0) 6.798e-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 -56.926 -56.922 0.004 32.11 +S(-2) 1.653e-20 + HS- 9.719e-21 7.939e-21 -20.012 -20.100 -0.088 21.34 + H2S 6.806e-21 6.870e-21 -20.167 -20.163 0.004 37.24 + S-2 6.524e-26 3.087e-26 -25.185 -25.511 -0.325 (0) S(6) 1.514e-02 - SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 15.16 + SO4-2 1.014e-02 4.779e-03 -1.994 -2.321 -0.327 16.11 CaSO4 5.000e-03 5.047e-03 -2.301 -2.297 0.004 8.27 - HSO4- 2.152e-07 1.776e-07 -6.667 -6.751 -0.083 36.43 - CaHSO4+ 1.261e-08 1.040e-08 -7.899 -7.983 -0.084 (0) + HSO4- 2.150e-07 1.773e-07 -6.667 -6.751 -0.084 41.53 + CaHSO4+ 1.259e-08 1.038e-08 -7.900 -7.984 -0.084 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(327 K, 1 atm) - Anhydrite -0.03 -4.63 -4.61 CaSO4 - Gypsum -0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -32.16 -35.29 -3.14 H2 + Anhydrite -0.01 -4.63 -4.63 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -10.33 -13.46 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -106.19 -114.14 -7.94 H2S - O2(g) -10.22 -13.26 -3.05 O2 - Sulfur -79.71 -75.45 4.26 S + H2S(g) -18.88 -26.82 -7.94 H2S + O2(g) -53.88 -56.92 -3.05 O2 + Sulfur -14.23 -9.96 4.26 S Reaction step 31. @@ -2551,74 +2551,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.64 -4.62 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.00 -4.64 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.510e-02 1.457e-02 - S 1.510e-02 1.457e-02 + Ca 1.500e-02 1.554e-02 + S 1.500e-02 1.554e-02 ----------------------------Description of solution---------------------------- pH = 6.711 Charge balance - pe = -2.472 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 55 oC) = 3646 - Density (g/cm3) = 0.98769 - Volume (L) = 0.97947 + pe = 8.832 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 55 oC) = 3627 + Density (g/cm3) = 0.98768 + Volume (L) = 1.05211 Activity of water = 1.000 - Ionic strength = 4.043e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.284e-10 + Ionic strength = 4.020e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 55.00 - Electrical balance (eq) = -2.210e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.070707e+02 - Total O = 5.359361e+01 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756840e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.609e-07 3.764e-07 -6.336 -6.424 -0.088 -3.48 - H+ 2.273e-07 1.945e-07 -6.643 -6.711 -0.068 0.00 + OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 + H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 -Ca 1.510e-02 - Ca+2 1.011e-02 4.853e-03 -1.995 -2.314 -0.319 -16.67 - CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 8.29 - CaHSO4+ 1.315e-08 1.084e-08 -7.881 -7.965 -0.084 (0) - CaOH+ 4.947e-09 4.139e-09 -8.306 -8.383 -0.077 (0) -H(0) 3.563e-12 - H2 1.782e-12 1.798e-12 -11.749 -11.745 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -60.097 -60.093 0.004 32.16 -S(-2) 9.959e-14 - HS- 5.837e-14 4.766e-14 -13.234 -13.322 -0.088 21.34 - H2S 4.122e-14 4.161e-14 -13.385 -13.381 0.004 37.25 - S-2 4.050e-19 1.915e-19 -18.393 -18.718 -0.325 (0) -S(6) 1.510e-02 - SO4-2 1.011e-02 4.761e-03 -1.995 -2.322 -0.327 15.16 - CaSO4 4.994e-03 5.041e-03 -2.302 -2.297 0.004 8.29 - HSO4- 2.251e-07 1.858e-07 -6.648 -6.731 -0.083 36.44 - CaHSO4+ 1.315e-08 1.084e-08 -7.881 -7.965 -0.084 (0) +Ca 1.500e-02 + Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67 + 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) 8.762e-35 + H2 4.381e-35 4.422e-35 -34.358 -34.354 0.004 28.58 +O(0) 2.643e-15 + O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.16 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -103.673 -103.761 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -103.824 -103.820 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.832 -109.157 -0.325 (0) +S(6) 1.500e-02 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.10 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(328 K, 1 atm) - Anhydrite -0.02 -4.64 -4.62 CaSO4 + Anhydrite -0.00 -4.64 -4.64 CaSO4 Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -8.61 -11.75 -3.14 H2 + H2(g) -31.22 -34.35 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -12.09 -20.03 -7.94 H2S - O2(g) -57.04 -60.09 -3.05 O2 - Sulfur -9.15 -4.90 4.25 S + H2S(g) -102.53 -110.47 -7.94 H2S + O2(g) -11.83 -14.87 -3.05 O2 + Sulfur -76.98 -72.73 4.25 S Reaction step 32. @@ -2632,74 +2632,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 -Gypsum -0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.855e-01 +Anhydrite -0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01 +Gypsum -0.01 -4.65 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.506e-02 1.453e-02 - S 1.506e-02 1.453e-02 + Ca 1.470e-02 1.523e-02 + S 1.470e-02 1.523e-02 ----------------------------Description of solution---------------------------- - pH = 6.701 Charge balance - pe = -1.031 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 56 oC) = 3691 - Density (g/cm3) = 0.98719 - Volume (L) = 0.97995 + pH = 6.700 Charge balance + pe = 8.794 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 56 oC) = 3623 + Density (g/cm3) = 0.98715 + Volume (L) = 1.05261 Activity of water = 1.000 - Ionic strength = 4.030e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 2.289e-10 + Ionic strength = 3.946e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 56.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.236e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070705e+02 - Total O = 5.359339e+01 + Iterations = 13 + Total H = 1.150124e+02 + Total O = 5.756715e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.770e-07 3.895e-07 -6.322 -6.410 -0.088 -3.49 - H+ 2.325e-07 1.989e-07 -6.634 -6.701 -0.068 0.00 + OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 + H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29 -Ca 1.506e-02 - Ca+2 1.008e-02 4.834e-03 -1.997 -2.316 -0.319 -16.68 - CaSO4 4.987e-03 5.034e-03 -2.302 -2.298 0.004 8.31 - CaHSO4+ 1.370e-08 1.129e-08 -7.863 -7.947 -0.084 (0) - CaOH+ 4.821e-09 4.033e-09 -8.317 -8.394 -0.078 (0) -H(0) 4.840e-15 - H2 2.420e-15 2.443e-15 -14.616 -14.612 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -54.098 -54.094 0.004 32.20 -S(-2) 2.705e-25 - HS- 1.581e-25 1.291e-25 -24.801 -24.889 -0.088 21.34 - H2S 1.124e-25 1.135e-25 -24.949 -24.945 0.004 37.25 - S-2 1.135e-30 5.365e-31 -29.945 -30.270 -0.326 (0) -S(6) 1.506e-02 - SO4-2 1.008e-02 4.743e-03 -1.997 -2.324 -0.327 15.16 - CaSO4 4.987e-03 5.034e-03 -2.302 -2.298 0.004 8.31 - HSO4- 2.354e-07 1.942e-07 -6.628 -6.712 -0.083 36.45 - CaHSO4+ 1.370e-08 1.129e-08 -7.863 -7.947 -0.084 (0) +Ca 1.470e-02 + Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68 + 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) 1.089e-34 + H2 5.447e-35 5.497e-35 -34.264 -34.260 0.004 28.58 +O(0) 3.153e-15 + O2 1.577e-15 1.591e-15 -14.802 -14.798 0.004 32.20 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -103.398 -103.486 -0.087 21.34 + H2S 0.000e+00 0.000e+00 -103.545 -103.541 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.545 -108.868 -0.323 (0) +S(6) 1.470e-02 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.07 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(329 K, 1 atm) - Anhydrite -0.01 -4.64 -4.63 CaSO4 - Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -11.47 -14.61 -3.14 H2 + Anhydrite -0.00 -4.65 -4.65 CaSO4 + Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O + H2(g) -31.12 -34.26 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -23.65 -31.59 -7.94 H2S - O2(g) -51.04 -54.09 -3.05 O2 - Sulfur -17.83 -13.60 4.23 S + H2S(g) -102.25 -110.19 -7.94 H2S + O2(g) -11.75 -14.80 -3.05 O2 + Sulfur -76.78 -72.55 4.23 S Reaction step 33. @@ -2713,74 +2713,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.845e-01 -Gypsum -0.00 -4.65 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01 +Gypsum -0.02 -4.67 -4.64 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.491e-02 1.545e-02 - S 1.491e-02 1.545e-02 + Ca 1.441e-02 1.493e-02 + S 1.441e-02 1.493e-02 ----------------------------Description of solution---------------------------- - pH = 6.691 Charge balance - pe = -1.079 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 57 oC) = 3715 - Density (g/cm3) = 0.98668 - Volume (L) = 1.05315 + pH = 6.690 Charge balance + pe = 8.719 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 57 oC) = 3618 + Density (g/cm3) = 0.98662 + Volume (L) = 1.05312 Activity of water = 1.000 - Ionic strength = 3.992e-02 + Ionic strength = 3.874e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 57.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.234e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756802e+01 + Total O = 5.756593e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.927e-07 4.025e-07 -6.307 -6.395 -0.088 -3.51 - H+ 2.378e-07 2.035e-07 -6.624 -6.691 -0.068 0.00 + OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 + H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30 -Ca 1.491e-02 - Ca+2 9.979e-03 4.793e-03 -2.001 -2.319 -0.318 -16.69 - CaSO4 4.934e-03 4.980e-03 -2.307 -2.303 0.004 8.32 - CaHSO4+ 1.414e-08 1.166e-08 -7.849 -7.933 -0.084 (0) - CaOH+ 4.669e-09 3.907e-09 -8.331 -8.408 -0.077 (0) -H(0) 6.281e-15 - H2 3.140e-15 3.169e-15 -14.503 -14.499 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -54.060 -54.056 0.004 32.25 -S(-2) 6.104e-25 - HS- 3.554e-25 2.903e-25 -24.449 -24.537 -0.088 21.33 - H2S 2.551e-25 2.574e-25 -24.593 -24.589 0.004 37.25 - S-2 2.636e-30 1.247e-30 -29.579 -29.904 -0.325 (0) -S(6) 1.491e-02 - SO4-2 9.979e-03 4.704e-03 -2.001 -2.328 -0.327 15.16 - CaSO4 4.934e-03 4.980e-03 -2.307 -2.303 0.004 8.32 - HSO4- 2.452e-07 2.024e-07 -6.611 -6.694 -0.083 36.46 - CaHSO4+ 1.414e-08 1.166e-08 -7.849 -7.933 -0.084 (0) +Ca 1.441e-02 + Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70 + 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) 1.604e-34 + H2 8.019e-35 8.091e-35 -34.096 -34.092 0.004 28.58 +O(0) 2.673e-15 + O2 1.337e-15 1.349e-15 -14.874 -14.870 0.004 32.25 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -102.830 -102.917 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -102.971 -102.967 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.964 -108.285 -0.321 (0) +S(6) 1.441e-02 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.05 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(330 K, 1 atm) - Anhydrite -0.00 -4.65 -4.65 CaSO4 - Gypsum -0.00 -4.65 -4.64 CaSO4:2H2O - H2(g) -11.36 -14.50 -3.14 H2 + Anhydrite 0.00 -4.67 -4.67 CaSO4 + Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O + H2(g) -30.95 -34.09 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -23.29 -31.23 -7.94 H2S - O2(g) -51.00 -54.06 -3.06 O2 - Sulfur -17.57 -13.37 4.21 S + H2S(g) -101.67 -109.61 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -76.36 -72.15 4.21 S Reaction step 34. @@ -2794,74 +2794,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.849e-01 -Gypsum -0.01 -4.66 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01 +Gypsum -0.03 -4.68 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.460e-02 1.512e-02 - S 1.460e-02 1.512e-02 + Ca 1.412e-02 1.463e-02 + S 1.412e-02 1.463e-02 ----------------------------Description of solution---------------------------- - pH = 6.681 Charge balance - pe = -1.001 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 58 oC) = 3706 - Density (g/cm3) = 0.98614 - Volume (L) = 1.05366 + pH = 6.679 Charge balance + pe = 8.663 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 58 oC) = 3612 + Density (g/cm3) = 0.98608 + Volume (L) = 1.05363 Activity of water = 1.000 - Ionic strength = 3.915e-02 + Ionic strength = 3.802e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 58.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.232e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756672e+01 + Total O = 5.756472e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.075e-07 4.151e-07 -6.295 -6.382 -0.087 -3.54 - H+ 2.436e-07 2.086e-07 -6.613 -6.681 -0.067 0.00 + OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 + H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.460e-02 - Ca+2 9.786e-03 4.718e-03 -2.009 -2.326 -0.317 -16.70 - CaSO4 4.812e-03 4.856e-03 -2.318 -2.314 0.004 8.34 - CaHSO4+ 1.441e-08 1.189e-08 -7.841 -7.925 -0.083 (0) - CaOH+ 4.481e-09 3.753e-09 -8.349 -8.426 -0.077 (0) -H(0) 4.557e-15 - H2 2.278e-15 2.299e-15 -14.642 -14.638 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -53.519 -53.515 0.004 32.29 -S(-2) 1.341e-25 - HS- 7.768e-26 6.353e-26 -25.110 -25.197 -0.087 21.33 - H2S 5.642e-26 5.693e-26 -25.249 -25.245 0.004 37.25 - S-2 5.928e-31 2.816e-31 -30.227 -30.550 -0.323 (0) -S(6) 1.460e-02 - SO4-2 9.786e-03 4.631e-03 -2.009 -2.334 -0.325 15.15 - CaSO4 4.812e-03 4.856e-03 -2.318 -2.314 0.004 8.34 - HSO4- 2.538e-07 2.097e-07 -6.596 -6.678 -0.083 36.47 - CaHSO4+ 1.441e-08 1.189e-08 -7.841 -7.925 -0.083 (0) +Ca 1.412e-02 + Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72 + 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) 2.164e-34 + H2 1.082e-34 1.091e-34 -33.966 -33.962 0.004 28.58 +O(0) 2.689e-15 + O2 1.344e-15 1.356e-15 -14.871 -14.868 0.004 32.29 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -102.412 -102.499 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.548 -102.545 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.534 -107.854 -0.320 (0) +S(6) 1.412e-02 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.02 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(331 K, 1 atm) - Anhydrite 0.00 -4.66 -4.66 CaSO4 - Gypsum -0.01 -4.66 -4.65 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite -0.00 -4.68 -4.68 CaSO4 + Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O + H2(g) -30.82 -33.96 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O - H2S(g) -23.94 -31.88 -7.94 H2S - O2(g) -50.46 -53.51 -3.06 O2 - Sulfur -18.07 -13.88 4.19 S + H2S(g) -101.24 -109.18 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -76.05 -71.86 4.19 S Reaction step 35. @@ -2875,74 +2875,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.852e-01 -Gypsum -0.02 -4.67 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01 +Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.429e-02 1.480e-02 - S 1.429e-02 1.480e-02 + Ca 1.383e-02 1.433e-02 + S 1.383e-02 1.433e-02 ----------------------------Description of solution---------------------------- - pH = 6.670 Charge balance - pe = -0.992 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 59 oC) = 3696 - Density (g/cm3) = 0.98559 - Volume (L) = 1.05418 + pH = 6.669 Charge balance + pe = 8.606 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 59 oC) = 3605 + Density (g/cm3) = 0.98553 + Volume (L) = 1.05415 Activity of water = 1.000 - Ionic strength = 3.839e-02 + Ionic strength = 3.731e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 59.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.230e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756543e+01 + Total O = 5.756354e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.226e-07 4.279e-07 -6.282 -6.369 -0.087 -3.56 - H+ 2.494e-07 2.137e-07 -6.603 -6.670 -0.067 0.00 + OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 + H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.429e-02 - Ca+2 9.597e-03 4.644e-03 -2.018 -2.333 -0.315 -16.71 - CaSO4 4.693e-03 4.734e-03 -2.329 -2.325 0.004 8.36 - CaHSO4+ 1.468e-08 1.213e-08 -7.833 -7.916 -0.083 (0) - CaOH+ 4.301e-09 3.605e-09 -8.366 -8.443 -0.077 (0) -H(0) 4.568e-15 - H2 2.284e-15 2.304e-15 -14.641 -14.638 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -53.260 -53.256 0.004 32.34 -S(-2) 1.074e-25 - HS- 6.192e-26 5.070e-26 -25.208 -25.295 -0.087 21.32 - H2S 4.551e-26 4.592e-26 -25.342 -25.338 0.004 37.25 - S-2 4.861e-31 2.318e-31 -30.313 -30.635 -0.322 (0) -S(6) 1.429e-02 - SO4-2 9.597e-03 4.560e-03 -2.018 -2.341 -0.323 15.14 - CaSO4 4.693e-03 4.734e-03 -2.329 -2.325 0.004 8.36 - HSO4- 2.626e-07 2.172e-07 -6.581 -6.663 -0.082 36.48 - CaHSO4+ 1.468e-08 1.213e-08 -7.833 -7.916 -0.083 (0) +Ca 1.383e-02 + Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74 + 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) 2.931e-34 + H2 1.465e-34 1.478e-34 -33.834 -33.830 0.004 28.58 +O(0) 2.673e-15 + O2 1.337e-15 1.348e-15 -14.874 -14.870 0.004 32.34 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -101.988 -102.073 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.119 -102.115 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.097 -107.415 -0.318 (0) +S(6) 1.383e-02 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 15.99 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(332 K, 1 atm) - Anhydrite 0.00 -4.67 -4.67 CaSO4 - Gypsum -0.02 -4.67 -4.65 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite -0.00 -4.69 -4.69 CaSO4 + 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) -24.03 -31.97 -7.94 H2S - O2(g) -50.19 -53.26 -3.06 O2 - Sulfur -18.15 -13.98 4.17 S + H2S(g) -100.80 -108.74 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -75.74 -71.57 4.17 S Reaction step 36. @@ -2956,74 +2956,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.855e-01 -Gypsum -0.03 -4.69 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01 +Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.399e-02 1.449e-02 - S 1.399e-02 1.449e-02 + Ca 1.355e-02 1.404e-02 + S 1.355e-02 1.404e-02 ----------------------------Description of solution---------------------------- - pH = 6.660 Charge balance - pe = -0.983 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 60 oC) = 3686 - Density (g/cm3) = 0.98504 - Volume (L) = 1.05471 + pH = 6.658 Charge balance + pe = 8.550 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 60 oC) = 3597 + Density (g/cm3) = 0.98498 + Volume (L) = 1.05468 Activity of water = 1.000 - Ionic strength = 3.764e-02 + Ionic strength = 3.662e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 60.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.228e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756418e+01 + Total O = 5.756238e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.381e-07 4.411e-07 -6.269 -6.355 -0.086 -3.59 - H+ 2.553e-07 2.189e-07 -6.593 -6.660 -0.067 0.00 + OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 + H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32 -Ca 1.399e-02 - Ca+2 9.411e-03 4.570e-03 -2.026 -2.340 -0.314 -16.72 - CaSO4 4.576e-03 4.615e-03 -2.340 -2.336 0.004 8.37 - CaHSO4+ 1.495e-08 1.236e-08 -7.825 -7.908 -0.083 (0) - CaOH+ 4.129e-09 3.464e-09 -8.384 -8.460 -0.076 (0) -H(0) 4.562e-15 - H2 2.281e-15 2.301e-15 -14.642 -14.638 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.999 -52.995 0.004 32.38 -S(-2) 8.498e-26 - HS- 4.873e-26 3.995e-26 -25.312 -25.399 -0.086 21.31 - H2S 3.625e-26 3.657e-26 -25.441 -25.437 0.004 37.26 - S-2 3.935e-31 1.884e-31 -30.405 -30.725 -0.320 (0) -S(6) 1.399e-02 - SO4-2 9.410e-03 4.490e-03 -2.026 -2.348 -0.321 15.12 - CaSO4 4.576e-03 4.615e-03 -2.340 -2.336 0.004 8.37 - HSO4- 2.717e-07 2.250e-07 -6.566 -6.648 -0.082 36.48 - CaHSO4+ 1.495e-08 1.236e-08 -7.825 -7.908 -0.083 (0) +Ca 1.355e-02 + Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76 + 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) 3.941e-34 + H2 1.971e-34 1.987e-34 -33.705 -33.702 0.004 28.58 +O(0) 2.687e-15 + O2 1.343e-15 1.355e-15 -14.872 -14.868 0.004 32.38 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -101.575 -101.660 -0.085 21.30 + H2S 0.000e+00 0.000e+00 -101.701 -101.697 0.004 37.26 + S-2 0.000e+00 0.000e+00 -106.672 -106.988 -0.317 (0) +S(6) 1.355e-02 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 15.95 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(333 K, 1 atm) - Anhydrite 0.00 -4.69 -4.69 CaSO4 - Gypsum -0.03 -4.69 -4.65 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite -0.00 -4.71 -4.71 CaSO4 + 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) -24.12 -32.06 -7.94 H2S - O2(g) -49.93 -53.00 -3.06 O2 - Sulfur -18.23 -14.08 4.15 S + H2S(g) -100.38 -108.32 -7.94 H2S + O2(g) -11.80 -14.87 -3.06 O2 + Sulfur -75.43 -71.28 4.15 S Reaction step 37. @@ -3037,74 +3037,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.70 -4.70 1.000e+00 1.986e+00 9.858e-01 -Gypsum -0.04 -4.70 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01 +Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.369e-02 1.418e-02 - S 1.369e-02 1.418e-02 + Ca 1.328e-02 1.375e-02 + S 1.328e-02 1.375e-02 ----------------------------Description of solution---------------------------- - pH = 6.649 Charge balance - pe = -0.873 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 61 oC) = 3675 - Density (g/cm3) = 0.98448 - Volume (L) = 1.05525 + pH = 6.648 Charge balance + pe = 8.494 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 61 oC) = 3589 + Density (g/cm3) = 0.98443 + Volume (L) = 1.05521 Activity of water = 1.000 - Ionic strength = 3.691e-02 + Ionic strength = 3.594e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 61.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756294e+01 + Total O = 5.756123e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.538e-07 4.545e-07 -6.257 -6.342 -0.086 -3.62 - H+ 2.613e-07 2.241e-07 -6.583 -6.649 -0.067 0.00 + OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 + H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33 -Ca 1.369e-02 - Ca+2 9.228e-03 4.498e-03 -2.035 -2.347 -0.312 -16.74 - CaSO4 4.461e-03 4.499e-03 -2.351 -2.347 0.004 8.39 - CaHSO4+ 1.522e-08 1.260e-08 -7.818 -7.900 -0.082 (0) - CaOH+ 3.965e-09 3.329e-09 -8.402 -8.478 -0.076 (0) -H(0) 2.851e-15 - H2 1.425e-15 1.438e-15 -14.846 -14.842 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.333 -52.329 0.004 32.42 -S(-2) 1.031e-26 - HS- 5.881e-27 4.826e-27 -26.231 -26.316 -0.086 21.30 - H2S 4.428e-27 4.466e-27 -26.354 -26.350 0.004 37.26 - S-2 4.884e-32 2.348e-32 -31.311 -31.629 -0.318 (0) -S(6) 1.369e-02 - SO4-2 9.227e-03 4.420e-03 -2.035 -2.355 -0.320 15.10 - CaSO4 4.461e-03 4.499e-03 -2.351 -2.347 0.004 8.39 - HSO4- 2.811e-07 2.330e-07 -6.551 -6.633 -0.082 36.49 - CaHSO4+ 1.522e-08 1.260e-08 -7.818 -7.900 -0.082 (0) +Ca 1.328e-02 + Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78 + 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) 5.312e-34 + H2 2.656e-34 2.678e-34 -33.576 -33.572 0.004 28.58 +O(0) 2.678e-15 + O2 1.339e-15 1.350e-15 -14.873 -14.870 0.004 32.42 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -101.157 -101.242 -0.085 21.29 + H2S 0.000e+00 0.000e+00 -101.278 -101.274 0.004 37.26 + S-2 0.000e+00 0.000e+00 -106.242 -106.557 -0.315 (0) +S(6) 1.328e-02 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 15.92 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(334 K, 1 atm) - Anhydrite -0.00 -4.70 -4.70 CaSO4 - Gypsum -0.04 -4.70 -4.66 CaSO4:2H2O - H2(g) -11.70 -14.84 -3.14 H2 + Anhydrite 0.00 -4.72 -4.72 CaSO4 + 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) -25.03 -32.97 -7.94 H2S - O2(g) -49.26 -52.33 -3.07 O2 - Sulfur -18.93 -14.80 4.13 S + H2S(g) -99.95 -107.89 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -75.12 -70.99 4.13 S Reaction step 38. @@ -3118,74 +3118,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.861e-01 -Gypsum -0.05 -4.72 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.73 -4.73 1.000e+00 1.987e+00 9.865e-01 +Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.340e-02 1.388e-02 - S 1.340e-02 1.388e-02 + Ca 1.300e-02 1.347e-02 + S 1.300e-02 1.347e-02 ----------------------------Description of solution---------------------------- - pH = 6.639 Charge balance - pe = -0.865 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 62 oC) = 3663 - Density (g/cm3) = 0.98392 - Volume (L) = 1.05579 + pH = 6.638 Charge balance + pe = 8.438 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 62 oC) = 3580 + Density (g/cm3) = 0.98387 + Volume (L) = 1.05576 Activity of water = 1.000 - Ionic strength = 3.619e-02 + Ionic strength = 3.526e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 62.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.225e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756173e+01 + Total O = 5.756010e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.699e-07 4.682e-07 -6.244 -6.330 -0.085 -3.65 - H+ 2.673e-07 2.295e-07 -6.573 -6.639 -0.066 0.00 + OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 + H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34 -Ca 1.340e-02 - Ca+2 9.048e-03 4.427e-03 -2.043 -2.354 -0.310 -16.75 - CaSO4 4.348e-03 4.385e-03 -2.362 -2.358 0.004 8.41 - CaHSO4+ 1.549e-08 1.284e-08 -7.810 -7.892 -0.082 (0) - CaOH+ 3.808e-09 3.201e-09 -8.419 -8.495 -0.075 (0) -H(0) 2.856e-15 - H2 1.428e-15 1.440e-15 -14.845 -14.842 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.078 -52.074 0.004 32.47 -S(-2) 8.266e-27 - HS- 4.690e-27 3.854e-27 -26.329 -26.414 -0.085 21.28 - H2S 3.576e-27 3.606e-27 -26.447 -26.443 0.004 37.26 - S-2 4.007e-32 1.934e-32 -31.397 -31.714 -0.316 (0) -S(6) 1.340e-02 - SO4-2 9.047e-03 4.352e-03 -2.043 -2.361 -0.318 15.08 - CaSO4 4.348e-03 4.385e-03 -2.362 -2.358 0.004 8.41 - HSO4- 2.907e-07 2.412e-07 -6.537 -6.618 -0.081 36.49 - CaHSO4+ 1.549e-08 1.284e-08 -7.810 -7.892 -0.082 (0) +Ca 1.300e-02 + Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80 + 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) 7.130e-34 + H2 3.565e-34 3.594e-34 -33.448 -33.444 0.004 28.58 +O(0) 2.683e-15 + O2 1.341e-15 1.352e-15 -14.872 -14.869 0.004 32.47 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -100.747 -100.831 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -100.862 -100.859 0.004 37.26 + S-2 0.000e+00 0.000e+00 -105.819 -106.133 -0.313 (0) +S(6) 1.300e-02 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 15.87 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(335 K, 1 atm) - Anhydrite -0.00 -4.72 -4.72 CaSO4 - Gypsum -0.05 -4.72 -4.66 CaSO4:2H2O - H2(g) -11.70 -14.84 -3.14 H2 + Anhydrite -0.00 -4.73 -4.73 CaSO4 + Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O + H2(g) -30.31 -33.44 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -25.12 -33.05 -7.94 H2S - O2(g) -49.00 -52.07 -3.07 O2 - Sulfur -19.01 -14.89 4.11 S + H2S(g) -99.53 -107.47 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.82 -70.71 4.11 S Reaction step 39. @@ -3199,74 +3199,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.986e+00 9.864e-01 -Gypsum -0.06 -4.73 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01 +Gypsum -0.08 -4.75 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.311e-02 1.358e-02 - S 1.311e-02 1.358e-02 + Ca 1.274e-02 1.320e-02 + S 1.274e-02 1.320e-02 ----------------------------Description of solution---------------------------- - pH = 6.629 Charge balance - pe = -0.958 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 63 oC) = 3651 - Density (g/cm3) = 0.98335 - Volume (L) = 1.05634 + pH = 6.628 Charge balance + pe = 8.383 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 63 oC) = 3570 + Density (g/cm3) = 0.98331 + Volume (L) = 1.05631 Activity of water = 1.000 - Ionic strength = 3.548e-02 + Ionic strength = 3.460e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 63.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.756054e+01 + Total O = 5.755900e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.862e-07 4.823e-07 -6.232 -6.317 -0.085 -3.68 - H+ 2.734e-07 2.348e-07 -6.563 -6.629 -0.066 0.00 + OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 + H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35 -Ca 1.311e-02 - Ca+2 8.871e-03 4.356e-03 -2.052 -2.361 -0.309 -16.77 - CaSO4 4.238e-03 4.273e-03 -2.373 -2.369 0.004 8.42 - CaHSO4+ 1.576e-08 1.307e-08 -7.802 -7.884 -0.081 (0) - CaOH+ 3.658e-09 3.077e-09 -8.437 -8.512 -0.075 (0) -H(0) 4.573e-15 - H2 2.287e-15 2.305e-15 -14.641 -14.637 0.004 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.232 -52.229 0.004 32.51 -S(-2) 4.337e-26 - HS- 2.448e-26 2.014e-26 -25.611 -25.696 -0.085 21.27 - H2S 1.889e-26 1.905e-26 -25.724 -25.720 0.004 37.26 - S-2 2.151e-31 1.042e-31 -30.667 -30.982 -0.315 (0) -S(6) 1.311e-02 - SO4-2 8.870e-03 4.284e-03 -2.052 -2.368 -0.316 15.06 - CaSO4 4.238e-03 4.273e-03 -2.373 -2.369 0.004 8.42 - HSO4- 3.005e-07 2.496e-07 -6.522 -6.603 -0.081 36.49 - CaHSO4+ 1.576e-08 1.307e-08 -7.802 -7.884 -0.081 (0) +Ca 1.274e-02 + Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82 + CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 + CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) + CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0) +H(0) 9.573e-34 + H2 4.786e-34 4.825e-34 -33.320 -33.317 0.003 28.58 +O(0) 2.676e-15 + O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.51 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -100.336 -100.420 -0.084 21.27 + H2S 0.000e+00 0.000e+00 -100.446 -100.442 0.003 37.26 + S-2 0.000e+00 0.000e+00 -105.395 -105.707 -0.312 (0) +S(6) 1.274e-02 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 15.83 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(336 K, 1 atm) - Anhydrite 0.00 -4.73 -4.73 CaSO4 - Gypsum -0.06 -4.73 -4.67 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite 0.00 -4.75 -4.75 CaSO4 + Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O + H2(g) -30.18 -33.32 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -24.39 -32.33 -7.94 H2S - O2(g) -49.16 -52.23 -3.07 O2 - Sulfur -18.47 -14.38 4.09 S + H2S(g) -99.11 -107.05 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.52 -70.42 4.09 S Reaction step 40. @@ -3280,74 +3280,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.74 -4.74 1.000e+00 1.987e+00 9.867e-01 -Gypsum -0.07 -4.74 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01 +Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.283e-02 1.329e-02 - S 1.283e-02 1.329e-02 + Ca 1.247e-02 1.292e-02 + S 1.247e-02 1.292e-02 ----------------------------Description of solution---------------------------- - pH = 6.619 Charge balance - pe = -0.950 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 64 oC) = 3637 - Density (g/cm3) = 0.98278 - Volume (L) = 1.05689 + pH = 6.618 Charge balance + pe = 8.328 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 64 oC) = 3560 + Density (g/cm3) = 0.98274 + Volume (L) = 1.05686 Activity of water = 1.000 - Ionic strength = 3.479e-02 + Ionic strength = 3.395e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 64.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755937e+01 + Total O = 5.755791e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.029e-07 4.966e-07 -6.220 -6.304 -0.084 -3.71 - H+ 2.795e-07 2.403e-07 -6.554 -6.619 -0.066 0.00 + OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 + H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36 -Ca 1.283e-02 - Ca+2 8.697e-03 4.287e-03 -2.061 -2.368 -0.307 -16.79 - CaSO4 4.130e-03 4.163e-03 -2.384 -2.381 0.003 8.44 - CaHSO4+ 1.603e-08 1.331e-08 -7.795 -7.876 -0.081 (0) - CaOH+ 3.515e-09 2.960e-09 -8.454 -8.529 -0.075 (0) -H(0) 4.562e-15 - H2 2.281e-15 2.299e-15 -14.642 -14.638 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.977 -51.973 0.003 32.55 -S(-2) 3.430e-26 - HS- 1.925e-26 1.586e-26 -25.716 -25.800 -0.084 21.26 - H2S 1.505e-26 1.517e-26 -25.823 -25.819 0.003 37.26 - S-2 1.739e-31 8.461e-32 -30.760 -31.073 -0.313 (0) -S(6) 1.283e-02 - SO4-2 8.697e-03 4.217e-03 -2.061 -2.375 -0.314 15.03 - CaSO4 4.130e-03 4.163e-03 -2.384 -2.381 0.003 8.44 - HSO4- 3.107e-07 2.583e-07 -6.508 -6.588 -0.080 36.49 - CaHSO4+ 1.603e-08 1.331e-08 -7.795 -7.876 -0.081 (0) +Ca 1.247e-02 + Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85 + CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 + CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) + CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0) +H(0) 1.281e-33 + H2 6.406e-34 6.457e-34 -33.193 -33.190 0.003 28.58 +O(0) 2.677e-15 + O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25 + H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) +S(6) 1.247e-02 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 15.78 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(337 K, 1 atm) - Anhydrite -0.00 -4.74 -4.74 CaSO4 - Gypsum -0.07 -4.74 -4.67 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite 0.00 -4.76 -4.76 CaSO4 + Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O + H2(g) -30.05 -33.19 -3.14 H2 H2O(g) -0.63 -0.00 0.63 H2O - H2S(g) -24.48 -32.42 -7.93 H2S - O2(g) -48.90 -51.97 -3.08 O2 - Sulfur -18.56 -14.48 4.08 S + H2S(g) -98.70 -106.63 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -74.22 -70.14 4.08 S Reaction step 41. @@ -3361,74 +3361,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.870e-01 -Gypsum -0.08 -4.76 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 +Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.255e-02 1.300e-02 - S 1.255e-02 1.300e-02 + Ca 1.222e-02 1.266e-02 + S 1.222e-02 1.266e-02 ----------------------------Description of solution---------------------------- - pH = 6.609 Charge balance - pe = -0.938 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 65 oC) = 3624 - Density (g/cm3) = 0.98220 - Volume (L) = 1.05745 + pH = 6.608 Charge balance + pe = 8.273 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 65 oC) = 3549 + Density (g/cm3) = 0.98216 + Volume (L) = 1.05743 Activity of water = 1.000 - Ionic strength = 3.410e-02 + Ionic strength = 3.331e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 65.00 - Electrical balance (eq) = -2.206e-10 + Electrical balance (eq) = -1.221e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755823e+01 + Total O = 5.755684e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.200e-07 5.112e-07 -6.208 -6.291 -0.084 -3.75 - H+ 2.857e-07 2.458e-07 -6.544 -6.609 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.37 -Ca 1.255e-02 - Ca+2 8.526e-03 4.218e-03 -2.069 -2.375 -0.306 -16.81 - CaSO4 4.024e-03 4.056e-03 -2.395 -2.392 0.003 8.45 - CaHSO4+ 1.631e-08 1.355e-08 -7.788 -7.868 -0.080 (0) - CaOH+ 3.379e-09 2.847e-09 -8.471 -8.546 -0.074 (0) -H(0) 4.488e-15 - H2 2.244e-15 2.262e-15 -14.649 -14.646 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.711 -51.707 0.003 32.59 -S(-2) 2.568e-26 - HS- 1.434e-26 1.182e-26 -25.844 -25.927 -0.084 21.24 - H2S 1.135e-26 1.144e-26 -25.945 -25.942 0.003 37.26 - S-2 1.332e-31 6.505e-32 -30.875 -31.187 -0.311 (0) -S(6) 1.255e-02 - SO4-2 8.526e-03 4.150e-03 -2.069 -2.382 -0.313 15.00 - CaSO4 4.024e-03 4.056e-03 -2.395 -2.392 0.003 8.45 - HSO4- 3.211e-07 2.672e-07 -6.493 -6.573 -0.080 36.49 - CaHSO4+ 1.631e-08 1.355e-08 -7.788 -7.868 -0.080 (0) + OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 + H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 +Ca 1.222e-02 + Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -17.87 + 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 1.340e-15 1.350e-15 -14.873 -14.870 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 -99.625 -99.621 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) +S(6) 1.222e-02 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 15.73 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(338 K, 1 atm) - Anhydrite -0.00 -4.76 -4.76 CaSO4 - Gypsum -0.08 -4.76 -4.67 CaSO4:2H2O - H2(g) -11.51 -14.65 -3.14 H2 + Anhydrite -0.00 -4.77 -4.77 CaSO4 + Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O + H2(g) -29.93 -33.06 -3.14 H2 H2O(g) -0.61 -0.00 0.61 H2O - H2S(g) -24.60 -32.54 -7.93 H2S - O2(g) -48.63 -51.71 -3.08 O2 - Sulfur -18.66 -14.60 4.06 S + H2S(g) -98.28 -106.22 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.92 -69.86 4.06 S Reaction step 42. @@ -3442,74 +3442,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 -Gypsum -0.09 -4.77 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01 +Gypsum -0.11 -4.79 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.228e-02 1.272e-02 - S 1.228e-02 1.272e-02 + Ca 1.196e-02 1.239e-02 + S 1.196e-02 1.239e-02 ----------------------------Description of solution---------------------------- - pH = 6.600 Charge balance - pe = -0.931 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 66 oC) = 3609 - Density (g/cm3) = 0.98162 - Volume (L) = 1.05802 + pH = 6.598 Charge balance + pe = 8.219 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 66 oC) = 3537 + Density (g/cm3) = 0.98158 + Volume (L) = 1.05800 Activity of water = 1.000 - Ionic strength = 3.343e-02 + Ionic strength = 3.268e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 66.00 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755710e+01 + Total O = 5.755579e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.373e-07 5.261e-07 -6.196 -6.279 -0.083 -3.79 - H+ 2.920e-07 2.513e-07 -6.535 -6.600 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.38 -Ca 1.228e-02 - Ca+2 8.359e-03 4.150e-03 -2.078 -2.382 -0.304 -16.83 - CaSO4 3.920e-03 3.951e-03 -2.407 -2.403 0.003 8.47 - CaHSO4+ 1.658e-08 1.379e-08 -7.780 -7.860 -0.080 (0) - CaOH+ 3.248e-09 2.740e-09 -8.488 -8.562 -0.074 (0) -H(0) 4.503e-15 - H2 2.252e-15 2.269e-15 -14.648 -14.644 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.463 -51.460 0.003 32.63 -S(-2) 2.083e-26 - HS- 1.156e-26 9.545e-27 -25.937 -26.020 -0.083 21.23 - H2S 9.270e-27 9.342e-27 -26.033 -26.030 0.003 37.27 - S-2 1.105e-31 5.417e-32 -30.957 -31.266 -0.310 (0) -S(6) 1.228e-02 - SO4-2 8.358e-03 4.085e-03 -2.078 -2.389 -0.311 14.97 - CaSO4 3.920e-03 3.951e-03 -2.407 -2.403 0.003 8.47 - HSO4- 3.318e-07 2.764e-07 -6.479 -6.558 -0.079 36.49 - CaHSO4+ 1.658e-08 1.379e-08 -7.780 -7.860 -0.080 (0) + OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 + H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 +Ca 1.196e-02 + Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89 + CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 + CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) + CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) +H(0) 2.280e-33 + H2 1.140e-33 1.149e-33 -32.943 -32.940 0.003 28.58 +O(0) 2.686e-15 + O2 1.343e-15 1.353e-15 -14.872 -14.869 0.003 32.63 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -99.126 -99.208 -0.082 21.22 + H2S 0.000e+00 0.000e+00 -99.219 -99.216 0.003 37.27 + S-2 0.000e+00 0.000e+00 -104.149 -104.456 -0.307 (0) +S(6) 1.196e-02 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 15.68 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(339 K, 1 atm) - Anhydrite 0.00 -4.77 -4.77 CaSO4 - Gypsum -0.09 -4.77 -4.68 CaSO4:2H2O - H2(g) -11.51 -14.64 -3.14 H2 + Anhydrite -0.00 -4.79 -4.79 CaSO4 + Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O + H2(g) -29.80 -32.94 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O - H2S(g) -24.69 -32.62 -7.93 H2S - O2(g) -48.38 -51.46 -3.08 O2 - Sulfur -18.73 -14.69 4.04 S + H2S(g) -97.87 -105.81 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.62 -69.58 4.04 S Reaction step 43. @@ -3523,74 +3523,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.988e+00 9.876e-01 -Gypsum -0.10 -4.78 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01 +Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.201e-02 1.245e-02 - S 1.201e-02 1.245e-02 + Ca 1.171e-02 1.214e-02 + S 1.171e-02 1.214e-02 ----------------------------Description of solution---------------------------- - pH = 6.590 Charge balance - pe = -0.921 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 67 oC) = 3594 - Density (g/cm3) = 0.98103 - Volume (L) = 1.05860 + pH = 6.589 Charge balance + pe = 8.164 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 67 oC) = 3525 + Density (g/cm3) = 0.98100 + Volume (L) = 1.05858 Activity of water = 1.000 - Ionic strength = 3.278e-02 + Ionic strength = 3.206e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 67.00 - Electrical balance (eq) = -2.198e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755600e+01 + Total O = 5.755476e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.550e-07 5.414e-07 -6.184 -6.267 -0.083 -3.82 - H+ 2.983e-07 2.569e-07 -6.525 -6.590 -0.065 0.00 + OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 + H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 -Ca 1.201e-02 - Ca+2 8.194e-03 4.083e-03 -2.087 -2.389 -0.302 -16.85 - CaSO4 3.819e-03 3.848e-03 -2.418 -2.415 0.003 8.48 - CaHSO4+ 1.685e-08 1.403e-08 -7.773 -7.853 -0.080 (0) - CaOH+ 3.123e-09 2.637e-09 -8.505 -8.579 -0.074 (0) -H(0) 4.478e-15 - H2 2.239e-15 2.256e-15 -14.650 -14.647 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.209 -51.206 0.003 32.67 -S(-2) 1.632e-26 - HS- 9.006e-27 7.443e-27 -26.045 -26.128 -0.083 21.21 - H2S 7.314e-27 7.369e-27 -26.136 -26.133 0.003 37.27 - S-2 8.849e-32 4.356e-32 -31.053 -31.361 -0.308 (0) -S(6) 1.201e-02 - SO4-2 8.193e-03 4.021e-03 -2.087 -2.396 -0.309 14.93 - CaSO4 3.819e-03 3.848e-03 -2.418 -2.415 0.003 8.48 - HSO4- 3.427e-07 2.859e-07 -6.465 -6.544 -0.079 36.49 - CaHSO4+ 1.685e-08 1.403e-08 -7.773 -7.853 -0.080 (0) +Ca 1.171e-02 + Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92 + CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 + CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) + CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0) +H(0) 3.045e-33 + H2 1.523e-33 1.534e-33 -32.817 -32.814 0.003 28.58 +O(0) 2.672e-15 + O2 1.336e-15 1.346e-15 -14.874 -14.871 0.003 32.67 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -98.722 -98.804 -0.082 21.21 + H2S 0.000e+00 0.000e+00 -98.810 -98.807 0.003 37.27 + S-2 0.000e+00 0.000e+00 -103.733 -104.038 -0.305 (0) +S(6) 1.171e-02 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 15.62 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(340 K, 1 atm) - Anhydrite 0.00 -4.78 -4.78 CaSO4 - Gypsum -0.10 -4.78 -4.68 CaSO4:2H2O - H2(g) -11.51 -14.65 -3.14 H2 + Anhydrite 0.00 -4.80 -4.80 CaSO4 + Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O + H2(g) -29.68 -32.81 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -24.79 -32.72 -7.93 H2S - O2(g) -48.12 -51.21 -3.08 O2 - Sulfur -18.82 -14.80 4.02 S + H2S(g) -97.46 -105.39 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.32 -69.30 4.02 S Reaction step 44. @@ -3604,74 +3604,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.878e-01 -Gypsum -0.11 -4.80 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 +Gypsum -0.13 -4.81 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.175e-02 1.218e-02 - S 1.175e-02 1.218e-02 + Ca 1.147e-02 1.188e-02 + S 1.147e-02 1.188e-02 ----------------------------Description of solution---------------------------- - pH = 6.581 Charge balance - pe = -0.918 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 68 oC) = 3579 - Density (g/cm3) = 0.98044 - Volume (L) = 1.05919 + pH = 6.579 Charge balance + pe = 8.110 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 68 oC) = 3512 + Density (g/cm3) = 0.98041 + Volume (L) = 1.05916 Activity of water = 1.000 - Ionic strength = 3.213e-02 + Ionic strength = 3.145e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 68.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755492e+01 + Total O = 5.755375e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.730e-07 5.569e-07 -6.172 -6.254 -0.082 -3.86 - H+ 3.047e-07 2.626e-07 -6.516 -6.581 -0.065 0.00 + OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 + H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 -Ca 1.175e-02 - Ca+2 8.032e-03 4.018e-03 -2.095 -2.396 -0.301 -16.87 - CaSO4 3.720e-03 3.747e-03 -2.429 -2.426 0.003 8.50 - CaHSO4+ 1.713e-08 1.428e-08 -7.766 -7.845 -0.079 (0) - CaOH+ 3.004e-09 2.538e-09 -8.522 -8.595 -0.073 (0) -H(0) 4.564e-15 - H2 2.282e-15 2.299e-15 -14.642 -14.638 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.979 -50.975 0.003 32.71 -S(-2) 1.413e-26 - HS- 7.754e-27 6.416e-27 -26.111 -26.193 -0.082 21.19 - H2S 6.380e-27 6.427e-27 -26.195 -26.192 0.003 37.27 - S-2 7.834e-32 3.871e-32 -31.106 -31.412 -0.306 (0) -S(6) 1.175e-02 - SO4-2 8.032e-03 3.957e-03 -2.095 -2.403 -0.307 14.90 - CaSO4 3.720e-03 3.747e-03 -2.429 -2.426 0.003 8.50 - HSO4- 3.540e-07 2.956e-07 -6.451 -6.529 -0.078 36.49 - CaHSO4+ 1.713e-08 1.428e-08 -7.766 -7.845 -0.079 (0) +Ca 1.147e-02 + Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95 + 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) 4.044e-33 + H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58 +O(0) 2.677e-15 + O2 1.339e-15 1.348e-15 -14.873 -14.870 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 37.27 + S-2 0.000e+00 0.000e+00 -103.326 -103.629 -0.304 (0) +S(6) 1.147e-02 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 15.56 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(341 K, 1 atm) - Anhydrite 0.00 -4.80 -4.80 CaSO4 - Gypsum -0.11 -4.80 -4.69 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite 0.00 -4.81 -4.81 CaSO4 + Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O + H2(g) -29.55 -32.69 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O - H2S(g) -24.84 -32.77 -7.93 H2S - O2(g) -47.89 -50.98 -3.08 O2 - Sulfur -18.87 -14.87 4.00 S + H2S(g) -97.06 -104.99 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.03 -69.03 4.00 S Reaction step 45. @@ -3685,74 +3685,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 -Gypsum -0.12 -4.81 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 +Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.150e-02 1.191e-02 - S 1.150e-02 1.191e-02 + Ca 1.123e-02 1.163e-02 + S 1.123e-02 1.163e-02 ----------------------------Description of solution---------------------------- - pH = 6.571 Charge balance - pe = -0.910 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 69 oC) = 3563 - Density (g/cm3) = 0.97984 - Volume (L) = 1.05978 + pH = 6.570 Charge balance + pe = 8.056 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 69 oC) = 3499 + Density (g/cm3) = 0.97981 + Volume (L) = 1.05975 Activity of water = 1.000 - Ionic strength = 3.149e-02 + Ionic strength = 3.086e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 69.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755386e+01 + Total O = 5.755276e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.914e-07 5.728e-07 -6.160 -6.242 -0.082 -3.90 - H+ 3.112e-07 2.683e-07 -6.507 -6.571 -0.064 0.00 + OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 + H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 -Ca 1.150e-02 - Ca+2 7.873e-03 3.953e-03 -2.104 -2.403 -0.299 -16.89 - CaSO4 3.623e-03 3.649e-03 -2.441 -2.438 0.003 8.51 - CaHSO4+ 1.740e-08 1.452e-08 -7.759 -7.838 -0.079 (0) - CaOH+ 2.890e-09 2.444e-09 -8.539 -8.612 -0.073 (0) -H(0) 4.563e-15 - H2 2.282e-15 2.298e-15 -14.642 -14.639 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.732 -50.729 0.003 32.75 -S(-2) 1.134e-26 - HS- 6.186e-27 5.125e-27 -26.209 -26.290 -0.082 21.17 - H2S 5.157e-27 5.194e-27 -26.288 -26.284 0.003 37.27 - S-2 6.427e-32 3.188e-32 -31.192 -31.496 -0.304 (0) -S(6) 1.150e-02 - SO4-2 7.873e-03 3.894e-03 -2.104 -2.410 -0.306 14.86 - CaSO4 3.623e-03 3.649e-03 -2.441 -2.438 0.003 8.51 - HSO4- 3.655e-07 3.055e-07 -6.437 -6.515 -0.078 36.48 - CaHSO4+ 1.740e-08 1.452e-08 -7.759 -7.838 -0.079 (0) +Ca 1.123e-02 + Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97 + 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) 5.365e-33 + H2 2.682e-33 2.702e-33 -32.571 -32.568 0.003 28.58 +O(0) 2.680e-15 + O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.75 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.934 -98.015 -0.081 21.17 + H2S 0.000e+00 0.000e+00 -98.010 -98.007 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.920 -103.222 -0.302 (0) +S(6) 1.123e-02 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 15.50 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(342 K, 1 atm) - Anhydrite 0.00 -4.81 -4.81 CaSO4 - Gypsum -0.12 -4.81 -4.69 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite 0.00 -4.83 -4.83 CaSO4 + Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O + H2(g) -29.43 -32.57 -3.14 H2 H2O(g) -0.53 -0.00 0.53 H2O - H2S(g) -24.93 -32.86 -7.93 H2S - O2(g) -47.64 -50.73 -3.09 O2 - Sulfur -18.95 -14.96 3.99 S + H2S(g) -96.65 -104.58 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.74 -68.75 3.99 S Reaction step 46. @@ -3766,74 +3766,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 -Gypsum -0.13 -4.83 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 +Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.124e-02 1.165e-02 - S 1.124e-02 1.165e-02 + Ca 1.099e-02 1.139e-02 + S 1.099e-02 1.139e-02 ----------------------------Description of solution---------------------------- - pH = 6.562 Charge balance - pe = -0.903 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 70 oC) = 3546 - Density (g/cm3) = 0.97924 - Volume (L) = 1.06037 + pH = 6.561 Charge balance + pe = 8.003 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 70 oC) = 3485 + Density (g/cm3) = 0.97921 + Volume (L) = 1.06035 Activity of water = 1.000 - Ionic strength = 3.087e-02 + Ionic strength = 3.027e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 70.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.755282e+01 + Total O = 5.755178e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.101e-07 5.890e-07 -6.149 -6.230 -0.081 -3.95 - H+ 3.176e-07 2.741e-07 -6.498 -6.562 -0.064 0.00 + OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 + H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 -Ca 1.124e-02 - Ca+2 7.717e-03 3.888e-03 -2.113 -2.410 -0.298 -16.91 - CaSO4 3.528e-03 3.553e-03 -2.453 -2.449 0.003 8.53 - CaHSO4+ 1.767e-08 1.476e-08 -7.753 -7.831 -0.078 (0) - CaOH+ 2.780e-09 2.354e-09 -8.556 -8.628 -0.072 (0) -H(0) 4.576e-15 - H2 2.288e-15 2.304e-15 -14.641 -14.637 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.490 -50.487 0.003 32.79 -S(-2) 9.219e-27 - HS- 4.997e-27 4.145e-27 -26.301 -26.382 -0.081 21.15 - H2S 4.222e-27 4.252e-27 -26.375 -26.371 0.003 37.27 - S-2 5.339e-32 2.659e-32 -31.273 -31.575 -0.303 (0) -S(6) 1.124e-02 - SO4-2 7.717e-03 3.832e-03 -2.113 -2.417 -0.304 14.81 - CaSO4 3.528e-03 3.553e-03 -2.453 -2.449 0.003 8.53 - HSO4- 3.774e-07 3.157e-07 -6.423 -6.501 -0.077 36.48 - CaHSO4+ 1.767e-08 1.476e-08 -7.753 -7.831 -0.078 (0) +Ca 1.099e-02 + Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00 + CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 + CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) + CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0) +H(0) 7.103e-33 + H2 3.551e-33 3.576e-33 -32.450 -32.447 0.003 28.58 +O(0) 2.686e-15 + O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15 + H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) +S(6) 1.099e-02 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 15.43 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(343 K, 1 atm) - Anhydrite 0.00 -4.83 -4.83 CaSO4 - Gypsum -0.13 -4.83 -4.69 CaSO4:2H2O - H2(g) -11.50 -14.64 -3.14 H2 + Anhydrite -0.00 -4.84 -4.84 CaSO4 + Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O + H2(g) -29.31 -32.45 -3.14 H2 H2O(g) -0.52 -0.00 0.51 H2O - H2S(g) -25.01 -32.94 -7.93 H2S - O2(g) -47.40 -50.49 -3.09 O2 - Sulfur -19.02 -15.05 3.97 S + H2S(g) -96.25 -104.18 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.45 -68.48 3.97 S Reaction step 47. @@ -3847,74 +3847,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 -Gypsum -0.14 -4.84 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite -0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01 +Gypsum -0.15 -4.85 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.100e-02 1.139e-02 - S 1.100e-02 1.139e-02 + Ca 1.076e-02 1.115e-02 + S 1.076e-02 1.115e-02 ----------------------------Description of solution---------------------------- - pH = 6.553 Charge balance - pe = -0.793 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 71 oC) = 3529 - Density (g/cm3) = 0.97864 - Volume (L) = 1.06098 + pH = 6.552 Charge balance + pe = 7.948 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 71 oC) = 3470 + Density (g/cm3) = 0.97861 + Volume (L) = 1.06096 Activity of water = 1.000 - Ionic strength = 3.026e-02 + Ionic strength = 2.969e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 71.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.150124e+02 - Total O = 5.755180e+01 + Total O = 5.755082e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.292e-07 6.055e-07 -6.137 -6.218 -0.081 -3.99 - H+ 3.242e-07 2.799e-07 -6.489 -6.553 -0.064 0.00 + OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 + H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 -Ca 1.100e-02 - Ca+2 7.564e-03 3.825e-03 -2.121 -2.417 -0.296 -16.94 - CaSO4 3.435e-03 3.459e-03 -2.464 -2.461 0.003 8.54 - CaHSO4+ 1.795e-08 1.500e-08 -7.746 -7.824 -0.078 (0) - CaOH+ 2.676e-09 2.267e-09 -8.573 -8.645 -0.072 (0) -H(0) 2.859e-15 - H2 1.429e-15 1.439e-15 -14.845 -14.842 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.839 -49.836 0.003 32.83 -S(-2) 1.131e-27 - HS- 6.092e-28 5.058e-28 -27.215 -27.296 -0.081 21.13 - H2S 5.215e-28 5.251e-28 -27.283 -27.280 0.003 37.27 - S-2 6.690e-33 3.345e-33 -32.175 -32.476 -0.301 (0) -S(6) 1.100e-02 - SO4-2 7.563e-03 3.771e-03 -2.121 -2.424 -0.302 14.77 - CaSO4 3.435e-03 3.459e-03 -2.464 -2.461 0.003 8.54 - HSO4- 3.895e-07 3.262e-07 -6.409 -6.486 -0.077 36.47 - CaHSO4+ 1.795e-08 1.500e-08 -7.746 -7.824 -0.078 (0) +Ca 1.076e-02 + Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03 + 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) 9.462e-33 + H2 4.731e-33 4.763e-33 -32.325 -32.322 0.003 28.58 +O(0) 2.649e-15 + O2 1.324e-15 1.333e-15 -14.878 -14.875 0.003 32.83 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.142 -97.222 -0.080 21.12 + H2S 0.000e+00 0.000e+00 -97.207 -97.204 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.104 -102.403 -0.299 (0) +S(6) 1.076e-02 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 15.36 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(344 K, 1 atm) - Anhydrite -0.00 -4.84 -4.84 CaSO4 - Gypsum -0.14 -4.84 -4.70 CaSO4:2H2O - H2(g) -11.71 -14.84 -3.14 H2 + Anhydrite -0.00 -4.85 -4.85 CaSO4 + Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O + H2(g) -29.19 -32.32 -3.14 H2 H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -25.92 -33.85 -7.93 H2S - O2(g) -46.74 -49.84 -3.09 O2 - Sulfur -19.71 -15.76 3.95 S + H2S(g) -95.84 -103.77 -7.93 H2S + O2(g) -11.78 -14.88 -3.09 O2 + Sulfur -72.16 -68.20 3.95 S Reaction step 48. @@ -3928,74 +3928,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.86 -4.86 1.000e+00 1.989e+00 9.889e-01 -Gypsum -0.15 -4.86 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 +Gypsum -0.16 -4.87 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.076e-02 1.114e-02 - S 1.076e-02 1.114e-02 + Ca 1.054e-02 1.092e-02 + S 1.054e-02 1.092e-02 ----------------------------Description of solution---------------------------- - pH = 6.544 Charge balance - pe = -0.890 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 72 oC) = 3511 - Density (g/cm3) = 0.97802 - Volume (L) = 1.06159 + pH = 6.543 Charge balance + pe = 7.926 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 72 oC) = 3455 + Density (g/cm3) = 0.97800 + Volume (L) = 1.06157 Activity of water = 1.000 - Ionic strength = 2.965e-02 + Ionic strength = 2.912e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 72.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.150124e+02 - Total O = 5.755080e+01 + Total O = 5.754988e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.486e-07 6.223e-07 -6.126 -6.206 -0.080 -4.04 - H+ 3.308e-07 2.858e-07 -6.480 -6.544 -0.063 0.00 + OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 + H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45 -Ca 1.076e-02 - Ca+2 7.413e-03 3.763e-03 -2.130 -2.424 -0.294 -16.96 - CaSO4 3.344e-03 3.367e-03 -2.476 -2.473 0.003 8.55 - CaHSO4+ 1.822e-08 1.525e-08 -7.739 -7.817 -0.077 (0) - CaOH+ 2.576e-09 2.184e-09 -8.589 -8.661 -0.072 (0) -H(0) 4.616e-15 - H2 2.308e-15 2.324e-15 -14.637 -14.634 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.013 -50.010 0.003 32.87 -S(-2) 6.196e-27 - HS- 3.317e-27 2.758e-27 -26.479 -26.559 -0.080 21.10 - H2S 2.878e-27 2.898e-27 -26.541 -26.538 0.003 37.27 - S-2 3.746e-32 1.880e-32 -31.426 -31.726 -0.299 (0) -S(6) 1.076e-02 - SO4-2 7.413e-03 3.710e-03 -2.130 -2.431 -0.301 14.72 - CaSO4 3.344e-03 3.367e-03 -2.476 -2.473 0.003 8.55 - HSO4- 4.020e-07 3.370e-07 -6.396 -6.472 -0.077 36.46 - CaHSO4+ 1.822e-08 1.525e-08 -7.739 -7.817 -0.077 (0) +Ca 1.054e-02 + Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06 + CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 + CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) + CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) +H(0) 1.087e-32 + H2 5.433e-33 5.469e-33 -32.265 -32.262 0.003 28.58 +O(0) 3.504e-15 + O2 1.752e-15 1.764e-15 -14.756 -14.754 0.003 32.87 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -96.997 -97.077 -0.080 21.10 + H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 37.27 + S-2 0.000e+00 0.000e+00 -101.947 -102.245 -0.297 (0) +S(6) 1.054e-02 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 15.29 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(345 K, 1 atm) - Anhydrite -0.00 -4.86 -4.86 CaSO4 - Gypsum -0.15 -4.86 -4.70 CaSO4:2H2O - H2(g) -11.50 -14.63 -3.13 H2 + Anhydrite 0.00 -4.87 -4.87 CaSO4 + Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O + H2(g) -29.13 -32.26 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -25.17 -33.10 -7.93 H2S - O2(g) -46.92 -50.01 -3.09 O2 - Sulfur -19.16 -15.23 3.93 S + H2S(g) -95.69 -103.62 -7.93 H2S + O2(g) -11.66 -14.75 -3.09 O2 + Sulfur -72.05 -68.12 3.93 S Reaction step 49. @@ -4009,87 +4009,6 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 -Gypsum -0.16 -4.87 -4.71 1.000e+00 0 -1.000e+00 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.052e-02 1.090e-02 - S 1.052e-02 1.090e-02 - -----------------------------Description of solution---------------------------- - - pH = 6.535 Charge balance - pe = -0.954 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 73 oC) = 3493 - Density (g/cm3) = 0.97741 - Volume (L) = 1.06221 - Activity of water = 1.000 - Ionic strength = 2.906e-02 - Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 - Total carbon (mol/kg) = 0.000e+00 - Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 73.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.150124e+02 - Total O = 5.754982e+01 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.684e-07 6.395e-07 -6.114 -6.194 -0.080 -4.08 - H+ 3.374e-07 2.917e-07 -6.472 -6.535 -0.063 0.00 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 -Ca 1.052e-02 - Ca+2 7.266e-03 3.701e-03 -2.139 -2.432 -0.293 -16.99 - CaSO4 3.255e-03 3.277e-03 -2.487 -2.485 0.003 8.57 - CaHSO4+ 1.849e-08 1.549e-08 -7.733 -7.810 -0.077 (0) - CaOH+ 2.480e-09 2.105e-09 -8.606 -8.677 -0.071 (0) -H(0) 6.405e-15 - H2 3.202e-15 3.224e-15 -14.495 -14.492 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.057 -50.054 0.003 32.91 -S(-2) 1.852e-26 - HS- 9.854e-27 8.201e-27 -26.006 -26.086 -0.080 21.08 - H2S 8.667e-27 8.725e-27 -26.062 -26.059 0.003 37.28 - S-2 1.144e-31 5.764e-32 -30.942 -31.239 -0.298 (0) -S(6) 1.052e-02 - SO4-2 7.265e-03 3.651e-03 -2.139 -2.438 -0.299 14.67 - CaSO4 3.255e-03 3.277e-03 -2.487 -2.485 0.003 8.57 - HSO4- 4.148e-07 3.481e-07 -6.382 -6.458 -0.076 36.45 - CaHSO4+ 1.849e-08 1.549e-08 -7.733 -7.810 -0.077 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(346 K, 1 atm) - - Anhydrite -0.00 -4.87 -4.87 CaSO4 - Gypsum -0.16 -4.87 -4.71 CaSO4:2H2O - H2(g) -11.36 -14.49 -3.13 H2 - H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -24.69 -32.62 -7.93 H2S - O2(g) -46.96 -50.05 -3.09 O2 - Sulfur -18.81 -14.90 3.92 S - - -Reaction step 50. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - Anhydrite -0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01 Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00 @@ -4097,67 +4016,148 @@ Gypsum -0.17 -4.88 -4.71 1.000e+00 0 -1.000e+00 Elements Molality Moles - Ca 1.029e-02 1.066e-02 - S 1.029e-02 1.066e-02 + Ca 1.031e-02 1.069e-02 + S 1.031e-02 1.069e-02 ----------------------------Description of solution---------------------------- - pH = 6.526 Charge balance - pe = -0.770 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 74 oC) = 3474 - Density (g/cm3) = 0.97679 - Volume (L) = 1.06284 + pH = 6.534 Charge balance + pe = 7.873 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 73 oC) = 3440 + Density (g/cm3) = 0.97739 + Volume (L) = 1.06219 Activity of water = 1.000 - Ionic strength = 2.848e-02 + Ionic strength = 2.856e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 - Temperature (deg C) = 74.00 - Electrical balance (eq) = -2.208e-10 + Temperature (deg C) = 73.00 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 17 Total H = 1.150124e+02 - Total O = 5.754886e+01 + Total O = 5.754896e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.885e-07 6.570e-07 -6.103 -6.182 -0.079 -4.13 - H+ 3.441e-07 2.977e-07 -6.463 -6.526 -0.063 0.00 + OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 + H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 +Ca 1.031e-02 + Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09 + 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) 1.431e-32 + H2 7.157e-33 7.205e-33 -32.145 -32.142 0.003 28.58 +O(0) 3.511e-15 + O2 1.755e-15 1.767e-15 -14.756 -14.753 0.003 32.91 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -96.614 -96.693 -0.079 21.08 + H2S 0.000e+00 0.000e+00 -96.668 -96.665 0.003 37.28 + S-2 0.000e+00 0.000e+00 -101.552 -101.848 -0.296 (0) +S(6) 1.031e-02 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 15.21 + 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) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(346 K, 1 atm) + + Anhydrite -0.00 -4.88 -4.88 CaSO4 + Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O + H2(g) -29.01 -32.14 -3.13 H2 + H2O(g) -0.46 -0.00 0.46 H2O + H2S(g) -95.30 -103.23 -7.93 H2S + O2(g) -11.66 -14.75 -3.09 O2 + Sulfur -71.77 -67.85 3.92 S + + +Reaction step 50. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01 +Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.010e-02 1.046e-02 + S 1.010e-02 1.046e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.525 Charge balance + pe = 7.790 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 74 oC) = 3423 + Density (g/cm3) = 0.97677 + Volume (L) = 1.06282 + Activity of water = 1.000 + Ionic strength = 2.802e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (deg C) = 74.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.754806e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 + H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47 -Ca 1.029e-02 - Ca+2 7.121e-03 3.641e-03 -2.147 -2.439 -0.291 -17.02 - CaSO4 3.168e-03 3.189e-03 -2.499 -2.496 0.003 8.58 - CaHSO4+ 1.876e-08 1.573e-08 -7.727 -7.803 -0.077 (0) - CaOH+ 2.389e-09 2.029e-09 -8.622 -8.693 -0.071 (0) -H(0) 2.839e-15 - H2 1.420e-15 1.429e-15 -14.848 -14.845 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.112 -49.109 0.003 32.95 -S(-2) 5.779e-28 - HS- 3.055e-28 2.545e-28 -27.515 -27.594 -0.079 21.05 - H2S 2.724e-28 2.742e-28 -27.565 -27.562 0.003 37.28 - S-2 3.646e-33 1.844e-33 -32.438 -32.734 -0.296 (0) -S(6) 1.029e-02 - SO4-2 7.120e-03 3.592e-03 -2.147 -2.445 -0.297 14.62 - CaSO4 3.168e-03 3.189e-03 -2.499 -2.496 0.003 8.58 - HSO4- 4.278e-07 3.594e-07 -6.369 -6.444 -0.076 36.44 - CaHSO4+ 1.876e-08 1.573e-08 -7.727 -7.803 -0.077 (0) +Ca 1.010e-02 + Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12 + 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) 2.169e-32 + H2 1.085e-32 1.092e-32 -31.965 -31.962 0.003 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.95 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -95.988 -96.066 -0.079 21.05 + H2S 0.000e+00 0.000e+00 -96.036 -96.033 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.913 -101.207 -0.294 (0) +S(6) 1.010e-02 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 15.13 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(347 K, 1 atm) - Anhydrite -0.00 -4.88 -4.88 CaSO4 - Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O - H2(g) -11.71 -14.84 -3.13 H2 + Anhydrite -0.00 -4.89 -4.89 CaSO4 + Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O + H2(g) -28.83 -31.96 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -26.19 -34.12 -7.93 H2S - O2(g) -46.01 -49.11 -3.10 O2 - Sulfur -19.95 -16.05 3.90 S + H2S(g) -94.66 -102.59 -7.93 H2S + O2(g) -11.78 -14.87 -3.10 O2 + Sulfur -71.30 -67.40 3.90 S Reaction step 51. @@ -4171,74 +4171,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.90 -4.90 1.000e+00 1.990e+00 9.896e-01 -Gypsum -0.18 -4.90 -4.72 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01 +Gypsum -0.19 -4.91 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.006e-02 1.042e-02 - S 1.006e-02 1.042e-02 + Ca 9.882e-03 1.024e-02 + S 9.882e-03 1.024e-02 ----------------------------Description of solution---------------------------- - pH = 6.518 Charge balance - pe = -0.763 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 3455 - Density (g/cm3) = 0.97616 - Volume (L) = 1.06347 + pH = 6.516 Charge balance + pe = 7.763 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 3407 + Density (g/cm3) = 0.97614 + Volume (L) = 1.06345 Activity of water = 1.000 - Ionic strength = 2.791e-02 + Ionic strength = 2.748e-02 Mass of water (kg) = 1.036e+00 - Total alkalinity (eq/kg) = 2.131e-10 + Total alkalinity (eq/kg) = 1.174e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 13 Total H = 1.150124e+02 - Total O = 5.754791e+01 + Total O = 5.754717e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 8.090e-07 6.748e-07 -6.092 -6.171 -0.079 -4.18 - H+ 3.508e-07 3.037e-07 -6.455 -6.518 -0.063 0.00 + OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 + H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48 -Ca 1.006e-02 - Ca+2 6.979e-03 3.581e-03 -2.156 -2.446 -0.290 -17.04 - CaSO4 3.083e-03 3.103e-03 -2.511 -2.508 0.003 8.59 - CaHSO4+ 1.904e-08 1.598e-08 -7.720 -7.797 -0.076 (0) - CaOH+ 2.301e-09 1.956e-09 -8.638 -8.709 -0.070 (0) -H(0) 2.843e-15 - H2 1.421e-15 1.430e-15 -14.847 -14.845 0.003 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -48.875 -48.872 0.003 32.99 -S(-2) 4.693e-28 - HS- 2.465e-28 2.056e-28 -27.608 -27.687 -0.079 21.03 - H2S 2.228e-28 2.243e-28 -27.652 -27.649 0.003 37.28 - S-2 3.024e-33 1.536e-33 -32.519 -32.814 -0.294 (0) -S(6) 1.006e-02 - SO4-2 6.978e-03 3.534e-03 -2.156 -2.452 -0.295 14.56 - CaSO4 3.083e-03 3.103e-03 -2.511 -2.508 0.003 8.59 - HSO4- 4.413e-07 3.711e-07 -6.355 -6.431 -0.075 36.43 - CaHSO4+ 1.904e-08 1.598e-08 -7.720 -7.797 -0.076 (0) +Ca 9.882e-03 + Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15 + 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) 2.533e-32 + H2 1.266e-32 1.274e-32 -31.897 -31.895 0.003 28.58 +O(0) 3.359e-15 + O2 1.679e-15 1.690e-15 -14.775 -14.772 0.003 32.99 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -95.813 -95.891 -0.078 21.03 + H2S 0.000e+00 0.000e+00 -95.855 -95.853 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.727 -101.019 -0.293 (0) +S(6) 9.882e-03 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 15.05 + 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) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1 atm) - Anhydrite -0.00 -4.90 -4.90 CaSO4 - Gypsum -0.18 -4.90 -4.72 CaSO4:2H2O - H2(g) -11.71 -14.84 -3.13 H2 + Anhydrite 0.00 -4.91 -4.91 CaSO4 + Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O + H2(g) -28.76 -31.89 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -26.27 -34.20 -7.93 H2S - O2(g) -45.77 -48.87 -3.10 O2 - Sulfur -20.02 -16.14 3.88 S + H2S(g) -94.48 -102.41 -7.93 H2S + O2(g) -11.67 -14.77 -3.10 O2 + Sulfur -71.18 -67.29 3.88 S ------------------ @@ -4250,6 +4250,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.08 Seconds. +End of Run after 0.07 Seconds. ------------------------------ diff --git a/ex2.sel b/ex2.sel index 58a78335..11cbcc5f 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 7.06689 -1.40789 25.000 -0.3388 0.0000 - 1 react 1 -99 0 2 7.05311 -1.32673 26.000 -0.3275 -0.0000 - 1 react 1 -99 0 3 7.03943 -1.31173 27.000 -0.3162 0.0000 - 1 react 1 -99 0 4 7.02587 -1.30021 28.000 -0.3050 -0.0000 - 1 react 1 -99 0 5 7.01242 -1.2899 29.000 -0.2938 0.0000 - 1 react 1 -99 0 6 6.99909 -1.27955 30.000 -0.2827 -0.0000 - 1 react 1 -99 0 7 6.98588 -1.26711 31.000 -0.2716 -0.0000 - 1 react 1 -99 0 8 6.97281 -1.25791 32.000 -0.2605 -0.0000 - 1 react 1 -99 0 9 6.95986 -1.2453 33.000 -0.2495 -0.0000 - 1 react 1 -99 0 10 6.94705 -1.23379 34.000 -0.2385 0.0000 - 1 react 1 -99 0 11 6.93437 -1.22503 35.000 -0.2275 -0.0000 - 1 react 1 -99 0 12 6.92184 -1.21362 36.000 -0.2166 0.0000 - 1 react 1 -99 0 13 6.90944 -1.20317 37.000 -0.2058 -0.0000 - 1 react 1 -99 0 14 6.89718 -1.19281 38.000 -0.1949 -0.0000 - 1 react 1 -99 0 15 6.88507 -1.18284 39.000 -0.1841 -0.0000 - 1 react 1 -99 0 16 6.8731 -1.17339 40.000 -0.1734 0.0000 - 1 react 1 -99 0 17 6.86128 -1.16284 41.000 -0.1627 0.0000 - 1 react 1 -99 0 18 6.8496 -1.15363 42.000 -0.1520 -0.0000 - 1 react 1 -99 0 19 6.83807 -1.14474 43.000 -0.1413 0.0000 - 1 react 1 -99 0 20 6.82668 -1.13473 44.000 -0.1307 -0.0000 - 1 react 1 -99 0 21 6.81544 -1.1248 45.000 -0.1202 -0.0000 - 1 react 1 -99 0 22 6.80435 -1.11744 46.000 -0.1096 -0.0000 - 1 react 1 -99 0 23 6.7934 -1.10764 47.000 -0.0991 -0.0000 - 1 react 1 -99 0 24 6.7826 -1.09497 48.000 -0.0887 0.0000 - 1 react 1 -99 0 25 6.77194 -1.0877 49.000 -0.0782 -0.0000 - 1 react 1 -99 0 26 6.76144 9.53198 50.000 -0.0678 0.0000 - 1 react 1 -99 0 27 6.75107 -1.07083 51.000 -0.0575 -0.0000 - 1 react 1 -99 0 28 6.74086 -1.06337 52.000 -0.0471 -0.0000 - 1 react 1 -99 0 29 6.73078 9.35301 53.000 -0.0368 0.0000 - 1 react 1 -99 0 30 6.72086 9.29391 54.000 -0.0266 -0.0000 - 1 react 1 -99 0 31 6.71107 -2.47242 55.000 -0.0164 -0.0000 - 1 react 1 -99 0 32 6.70143 -1.03107 56.000 -0.0062 -0.0000 - 1 react 1 -99 0 33 6.69141 -1.07938 57.000 0.0000 -0.0040 - 1 react 1 -99 0 34 6.68075 -1.00077 58.000 0.0000 -0.0141 - 1 react 1 -99 0 35 6.67021 -0.99245 59.000 0.0000 -0.0242 - 1 react 1 -99 0 36 6.65979 -0.98348 60.000 0.0000 -0.0343 - 1 react 1 -99 0 37 6.64949 -0.872765 61.000 0.0000 -0.0443 - 1 react 1 -99 0 38 6.63931 -0.864622 62.000 0.0000 -0.0543 - 1 react 1 -99 0 39 6.62925 -0.958498 63.000 0.0000 -0.0642 - 1 react 1 -99 0 40 6.61931 -0.949686 64.000 0.0000 -0.0741 - 1 react 1 -99 0 41 6.60948 -0.937962 65.000 0.0000 -0.0840 - 1 react 1 -99 0 42 6.59977 -0.930616 66.000 0.0000 -0.0939 - 1 react 1 -99 0 43 6.59017 -0.921426 67.000 0.0000 -0.1037 - 1 react 1 -99 0 44 6.58069 -0.917724 68.000 0.0000 -0.1135 - 1 react 1 -99 0 45 6.57133 -0.909934 69.000 0.0000 -0.1233 - 1 react 1 -99 0 46 6.56208 -0.902873 70.000 0.0000 -0.1330 - 1 react 1 -99 0 47 6.55294 -0.79319 71.000 0.0000 -0.1428 - 1 react 1 -99 0 48 6.54391 -0.889812 72.000 0.0000 -0.1524 - 1 react 1 -99 0 49 6.535 -0.953583 73.000 0.0000 -0.1621 - 1 react 1 -99 0 50 6.5262 -0.769715 74.000 0.0000 -0.1717 - 1 react 1 -99 0 51 6.5175 -0.762826 75.000 0.0000 -0.1813 + 1 react 1 -99 0 1 7.06615 10.7448 25.000 -0.3030 0.0000 + 1 react 1 -99 0 2 7.05248 10.6752 26.000 -0.2923 -0.0000 + 1 react 1 -99 0 3 7.03891 10.6071 27.000 -0.2815 -0.0000 + 1 react 1 -99 0 4 7.02545 10.539 28.000 -0.2709 -0.0000 + 1 react 1 -99 0 5 7.0121 10.4714 29.000 -0.2602 -0.0000 + 1 react 1 -99 0 6 6.99887 10.4046 30.000 -0.2496 -0.0000 + 1 react 1 -99 0 7 6.98575 10.3379 31.000 -0.2391 -0.0000 + 1 react 1 -99 0 8 6.97276 10.271 32.000 -0.2286 -0.0000 + 1 react 1 -99 0 9 6.95989 10.2055 33.000 -0.2181 0.0000 + 1 react 1 -99 0 10 6.94715 10.1393 34.000 -0.2076 0.0000 + 1 react 1 -99 0 11 6.93455 10.0744 35.000 -0.1972 0.0000 + 1 react 1 -99 0 12 6.92207 10.0085 36.000 -0.1868 0.0000 + 1 react 1 -99 0 13 6.90973 9.97516 37.000 -0.1765 0.0000 + 1 react 1 -99 0 14 6.89753 9.88189 38.000 -0.1662 0.0000 + 1 react 1 -99 0 15 6.88547 9.81755 39.000 -0.1559 -0.0000 + 1 react 1 -99 0 16 6.87354 9.75376 40.000 -0.1457 -0.0000 + 1 react 1 -99 0 17 6.86176 9.69111 41.000 -0.1355 0.0000 + 1 react 1 -99 0 18 6.85012 9.62875 42.000 -0.1254 -0.0000 + 1 react 1 -99 0 19 6.83862 9.56611 43.000 -0.1152 0.0000 + 1 react 1 -99 0 20 6.82726 9.50353 44.000 -0.1052 0.0000 + 1 react 1 -99 0 21 6.81604 9.44248 45.000 -0.0951 -0.0000 + 1 react 1 -99 0 22 6.80497 9.38075 46.000 -0.0851 0.0000 + 1 react 1 -99 0 23 6.79404 9.31982 47.000 -0.0751 -0.0000 + 1 react 1 -99 0 24 6.78325 9.25696 48.000 -0.0651 -0.0000 + 1 react 1 -99 0 25 6.77261 9.1976 49.000 -0.0552 -0.0000 + 1 react 1 -99 0 26 6.76211 -1.87171 50.000 -0.0453 -0.0000 + 1 react 1 -99 0 27 6.75175 9.07784 51.000 -0.0355 0.0000 + 1 react 1 -99 0 28 6.74153 9.01779 52.000 -0.0257 0.0000 + 1 react 1 -99 0 29 6.73146 8.9574 53.000 -0.0159 -0.0000 + 1 react 1 -99 0 30 6.72153 -1.62138 54.000 -0.0061 0.0000 + 1 react 1 -99 0 31 6.71125 8.83202 55.000 0.0000 -0.0036 + 1 react 1 -99 0 32 6.70039 8.79384 56.000 0.0000 -0.0133 + 1 react 1 -99 0 33 6.68965 8.71886 57.000 0.0000 -0.0229 + 1 react 1 -99 0 34 6.67903 8.66274 58.000 0.0000 -0.0325 + 1 react 1 -99 0 35 6.66853 8.60563 59.000 0.0000 -0.0421 + 1 react 1 -99 0 36 6.65815 8.55 60.000 0.0000 -0.0517 + 1 react 1 -99 0 37 6.64789 8.49374 61.000 0.0000 -0.0612 + 1 react 1 -99 0 38 6.63774 8.43829 62.000 0.0000 -0.0707 + 1 react 1 -99 0 39 6.62771 8.38268 63.000 0.0000 -0.0802 + 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0896 + 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.0990 + 1 react 1 -99 0 42 6.59833 8.21861 66.000 0.0000 -0.1084 + 1 react 1 -99 0 43 6.58876 8.16375 67.000 0.0000 -0.1177 + 1 react 1 -99 0 44 6.57931 8.10996 68.000 0.0000 -0.1270 + 1 react 1 -99 0 45 6.56998 8.05631 69.000 0.0000 -0.1363 + 1 react 1 -99 0 46 6.56075 8.003 70.000 0.0000 -0.1456 + 1 react 1 -99 0 47 6.55165 7.94822 71.000 0.0000 -0.1548 + 1 react 1 -99 0 48 6.54265 7.9256 72.000 0.0000 -0.1640 + 1 react 1 -99 0 49 6.53376 7.87303 73.000 0.0000 -0.1732 + 1 react 1 -99 0 50 6.52499 7.78999 74.000 0.0000 -0.1823 + 1 react 1 -99 0 51 6.51633 7.76343 75.000 0.0000 -0.1914 diff --git a/ex20a.out b/ex20a.out index 9d9d3adb..48815b5d 100644 --- a/ex20a.out +++ b/ex20a.out @@ -216,7 +216,7 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 -1.9142e-12 permil + R(D) 1.55760e-04 -1.2181e-12 permil R(18O) 2.00520e-03 -3.9446e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil @@ -248,15 +248,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 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 -1.4433e-12 0 +Alpha D H2(aq)/H2O(l) 1 -1.8874e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.256e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha D HCO3-/H2O(l) 1 2.2593e-09 0 +Alpha 18O HCO3-/H2O(l) 1 2.6645e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.6831e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6692e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -1.0436e-11 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.6629e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -1.0769e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.5503e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -274,7 +274,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 ----------------------------Description of solution---------------------------- pH = 8.199 Charge balance - pe = -2.749 Adjusted to redox equilibrium + pe = -2.748 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 2.301e-03 Mass of water (kg) = 9.968e-01 @@ -283,7 +283,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (deg C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Iterations = 30 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -295,9 +295,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 (0) H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.645e-24 - CH4 1.644e-24 1.645e-24 -23.784 -23.784 0.000 (0) - CH3D 1.025e-27 1.025e-27 -26.989 -26.989 0.000 (0) +C(-4) 1.626e-24 + CH4 1.625e-24 1.625e-24 -23.789 -23.789 0.000 (0) + CH3D 1.012e-27 1.013e-27 -26.995 -26.995 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) @@ -335,17 +335,17 @@ Ca 3.098e-04 CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 2.790e-18 - HD 2.790e-18 2.791e-18 -17.554 -17.554 0.000 (0) - D2 2.173e-22 2.174e-22 -21.663 -21.663 0.000 (0) +D(0) 2.782e-18 + HD 2.781e-18 2.783e-18 -17.556 -17.555 0.000 (0) + D2 2.166e-22 2.167e-22 -21.664 -21.664 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) 1.792e-14 - H2 8.956e-15 8.961e-15 -14.048 -14.048 0.000 (0) - HD 2.790e-18 2.791e-18 -17.554 -17.554 0.000 (0) +H(0) 1.786e-14 + H2 8.929e-15 8.933e-15 -14.049 -14.049 0.000 (0) + HD 2.781e-18 2.783e-18 -17.556 -17.555 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) @@ -357,11 +357,11 @@ 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 -64.287 -64.287 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -66.684 -66.683 0.000 (0) -[13C](-4) 1.824e-26 - [13C]H4 1.823e-26 1.824e-26 -25.739 -25.739 0.000 (0) - [13C]H3D 1.136e-29 1.136e-29 -28.945 -28.945 0.000 (0) + O2 0.000e+00 0.000e+00 -64.284 -64.284 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.681 -66.681 0.000 (0) +[13C](-4) 1.802e-26 + [13C]H4 1.801e-26 1.802e-26 -25.745 -25.744 0.000 (0) + [13C]H3D 1.122e-29 1.123e-29 -28.950 -28.950 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) @@ -394,8 +394,8 @@ O(0) 0.000e+00 HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 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 -66.684 -66.683 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -69.683 -69.682 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -66.681 -66.681 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -69.680 -69.680 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -403,10 +403,10 @@ O(0) 0.000e+00 [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 [13C]D4(g) -38.11 -40.97 -2.86 [13C]D4 - [13C]H2D2(g) -29.72 -33.35 -3.64 [13C]H2D2 - [13C]H3D(g) -26.08 -29.55 -3.46 [13C]H3D + [13C]H2D2(g) -29.72 -33.36 -3.64 [13C]H2D2 + [13C]H3D(g) -26.09 -29.55 -3.46 [13C]H3D [13C]H4(g) -22.88 -25.74 -2.86 [13C]H4 - [13C]HD3(g) -33.70 -37.16 -3.46 [13C]HD3 + [13C]HD3(g) -33.70 -37.17 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [18O]2(g) -67.39 -69.68 -2.29 [18O]2 @@ -419,11 +419,11 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -36.15 -39.01 -2.86 CD4 - CH2D2(g) -27.76 -31.40 -3.64 CH2D2 - CH3D(g) -24.13 -27.59 -3.46 CH3D - CH4(g) -20.92 -23.78 -2.86 CH4 - CHD3(g) -31.74 -35.21 -3.46 CHD3 + CD4(g) -36.16 -39.02 -2.86 CD4 + CH2D2(g) -27.77 -31.40 -3.64 CH2D2 + CH3D(g) -24.13 -27.60 -3.46 CH3D + CH4(g) -20.93 -23.79 -2.86 CH4 + CHD3(g) -31.75 -35.21 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 CO[18O](g) -5.50 -7.28 -1.79 CO[18O] D2(g) -18.51 -21.66 -3.15 D2 @@ -432,10 +432,10 @@ O(0) 0.000e+00 H2(g) -10.90 -14.05 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - HD(g) -14.40 -17.86 -3.45 HD + HD(g) -14.41 -17.86 -3.45 HD HD[18O](g) -7.75 -6.51 1.25 HD[18O] HDO(g) -5.05 -3.81 1.24 HDO - O2(g) -61.39 -64.29 -2.89 O2 + O2(g) -61.39 -64.28 -2.89 O2 O[18O](g) -64.09 -66.98 -2.89 O[18O] diff --git a/ex20b.out b/ex20b.out index 27730968..347922eb 100644 --- a/ex20b.out +++ b/ex20b.out @@ -340,7 +340,7 @@ Calcite 0.00e+00 R(13C) CO3-2 1.09941e-02 -16.645 permil R(14C) CO3-2 1.04849e-12 89.166 pmc R(13C) CH4(aq) 1.09149e-02 -23.725 permil - R(14C) CH4(aq) 0.00000e+00 0 pmc + R(14C) CH4(aq) 1.03345e-12 87.887 pmc --------------------------------Isotope Alphas--------------------------------- @@ -351,14 +351,14 @@ 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 -6.6613e-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 3.5456e-09 0 +Alpha 18O CO3-2/H2O(l) 1 4.8317e-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) 0 -1000 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -----------------------------Solution composition------------------------------ @@ -373,16 +373,16 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.386 Adjusted to redox equilibrium + pe = 0.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.365e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -9.540e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540414e+01 @@ -394,8 +394,8 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 (0) 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) 7.350e-29 - CH4 7.350e-29 7.353e-29 -28.134 -28.134 0.000 (0) +C(-4) 1.438e-28 + CH4 1.438e-28 1.438e-28 -27.842 -27.842 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) @@ -418,13 +418,13 @@ Ca 5.014e-04 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) 4.504e-16 - H2 2.252e-16 2.253e-16 -15.647 -15.647 0.000 (0) +H(0) 5.327e-16 + H2 2.663e-16 2.664e-16 -15.575 -15.574 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.087 -61.087 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.486 -63.486 0.000 (0) -[13C](-4) 8.023e-31 - [13C]H4 8.023e-31 8.025e-31 -30.096 -30.096 0.000 (0) + O2 0.000e+00 0.000e+00 -61.233 -61.233 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.632 -63.632 0.000 (0) +[13C](-4) 1.569e-30 + [13C]H4 1.569e-30 1.570e-30 -29.804 -29.804 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) @@ -442,8 +442,8 @@ O(0) 0.000e+00 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.119 -40.119 0.000 (0) +[14C](-4) 1.486e-40 + [14C]H4 1.486e-40 1.486e-40 -39.828 -39.828 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) @@ -469,22 +469,22 @@ O(0) 0.000e+00 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 -63.486 -63.486 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.487 -66.487 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.632 -63.632 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.633 -66.633 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) -27.24 -30.10 -2.86 [13C]H4 + [13C]H4(g) -26.94 -29.80 -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) -37.26 -40.12 -2.86 [14C]H4 + [14C]H4(g) -36.97 -39.83 -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) -64.20 -66.49 -2.29 [18O]2 + [18O]2(g) -64.34 -66.63 -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] @@ -498,14 +498,14 @@ 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) -25.27 -28.13 -2.86 CH4 + CH4(g) -24.98 -27.84 -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) -12.50 -15.65 -3.15 H2 + H2(g) -12.42 -15.57 -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) -58.19 -61.09 -2.89 O2 - O[18O](g) -60.89 -63.79 -2.89 O[18O] + O2(g) -58.34 -61.23 -2.89 O2 + O[18O](g) -61.04 -63.93 -2.89 O[18O] ------------------ @@ -607,12 +607,12 @@ 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 -2.2454e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-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 -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 -1.7852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9897e-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 @@ -629,16 +629,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.646 Adjusted to redox equilibrium + pe = 11.686 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.487e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Electrical balance (eq) = -9.467e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540564e+01 @@ -651,7 +651,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 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) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.268 -121.268 0.000 (0) + CH4 0.000e+00 0.000e+00 -121.592 -121.592 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) @@ -679,13 +679,13 @@ Ca 1.003e-03 CaHC[18O]O2+ 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) 2.455e-39 - H2 1.227e-39 1.228e-39 -38.911 -38.911 0.000 (0) -O(0) 5.524e-15 - O2 2.751e-15 2.753e-15 -14.561 -14.560 0.000 (0) - O[18O] 1.098e-17 1.099e-17 -16.959 -16.959 0.000 (0) +H(0) 2.037e-39 + H2 1.019e-39 1.019e-39 -38.992 -38.992 0.000 (0) +O(0) 8.020e-15 + O2 3.994e-15 3.997e-15 -14.399 -14.398 0.000 (0) + O[18O] 1.594e-17 1.595e-17 -16.798 -16.797 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.230 -123.230 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -123.554 -123.553 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) @@ -704,7 +704,7 @@ O(0) 5.524e-15 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) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.307 -133.307 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -133.631 -133.631 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) @@ -728,23 +728,23 @@ O(0) 5.524e-15 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) -[18O](0) 1.100e-17 - O[18O] 1.098e-17 1.099e-17 -16.959 -16.959 0.000 (0) - [18O]2 1.095e-20 1.096e-20 -19.961 -19.960 0.000 (0) +[18O](0) 1.597e-17 + O[18O] 1.594e-17 1.595e-17 -16.798 -16.797 0.000 (0) + [18O]2 1.590e-20 1.591e-20 -19.799 -19.798 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) -120.37 -123.23 -2.86 [13C]H4 + [13C]H4(g) -120.69 -123.55 -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) -130.45 -133.31 -2.86 [14C]H4 + [14C]H4(g) -130.77 -133.63 -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) -17.67 -19.96 -2.29 [18O]2 + [18O]2(g) -17.51 -19.80 -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] @@ -758,14 +758,14 @@ O(0) 5.524e-15 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) -118.41 -121.27 -2.86 CH4 + CH4(g) -118.73 -121.59 -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) -35.76 -38.91 -3.15 H2 + H2(g) -35.84 -38.99 -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) -11.51 -14.40 -2.89 O2 + O[18O](g) -14.21 -17.10 -2.89 O[18O] ------------------ @@ -867,12 +867,12 @@ 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 -2.2877e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-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 -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 -2.4121e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.0837e-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 @@ -889,16 +889,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.534 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.801e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -1.168e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540714e+01 @@ -911,7 +911,7 @@ 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 -122.008 -122.007 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.612 -122.612 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) @@ -939,13 +939,13 @@ Ca 1.504e-03 CaHC[18O]O2+ 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) 1.697e-39 - H2 8.487e-40 8.495e-40 -39.071 -39.071 0.000 (0) -O(0) 1.154e-14 - O2 5.747e-15 5.753e-15 -14.241 -14.240 0.000 (0) - O[18O] 2.293e-17 2.296e-17 -16.640 -16.639 0.000 (0) +H(0) 1.199e-39 + H2 5.993e-40 5.999e-40 -39.222 -39.222 0.000 (0) +O(0) 2.314e-14 + O2 1.153e-14 1.154e-14 -13.938 -13.938 0.000 (0) + O[18O] 4.599e-17 4.604e-17 -16.337 -16.337 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.969 -123.968 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.573 -124.573 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) @@ -964,7 +964,7 @@ O(0) 1.154e-14 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 -134.094 -134.094 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.699 -134.698 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) @@ -988,23 +988,23 @@ O(0) 1.154e-14 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) 2.298e-17 - O[18O] 2.293e-17 2.296e-17 -16.640 -16.639 0.000 (0) - [18O]2 2.288e-20 2.290e-20 -19.641 -19.640 0.000 (0) +[18O](0) 4.608e-17 + O[18O] 4.599e-17 4.604e-17 -16.337 -16.337 0.000 (0) + [18O]2 4.588e-20 4.593e-20 -19.338 -19.338 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.11 -123.97 -2.86 [13C]H4 + [13C]H4(g) -121.71 -124.57 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.23 -134.09 -2.86 [14C]H4 + [14C]H4(g) -131.84 -134.70 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] @@ -1018,14 +1018,14 @@ O(0) 1.154e-14 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.15 -122.01 -2.86 CH4 + CH4(g) -119.75 -122.61 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.92 -39.07 -3.15 H2 + H2(g) -36.07 -39.22 -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) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] ------------------ @@ -1127,12 +1127,12 @@ 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 -2.2652e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.228e-09 0 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 -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 -1.6933e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8654e-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 @@ -1149,16 +1149,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.255 Adjusted to redox equilibrium + pe = 11.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -2.689e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540863e+01 @@ -1171,7 +1171,7 @@ 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 -122.485 -122.484 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.850 -122.849 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) @@ -1201,13 +1201,13 @@ Ca 2.006e-03 CaHC[18O]O2+ 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) 1.388e-39 - H2 6.941e-40 6.950e-40 -39.159 -39.158 0.001 (0) -O(0) 1.724e-14 - O2 8.584e-15 8.595e-15 -14.066 -14.066 0.001 (0) - O[18O] 3.425e-17 3.430e-17 -16.465 -16.465 0.001 (0) +H(0) 1.125e-39 + H2 5.625e-40 5.633e-40 -39.250 -39.249 0.001 (0) +O(0) 2.624e-14 + O2 1.307e-14 1.308e-14 -13.884 -13.883 0.001 (0) + O[18O] 5.214e-17 5.221e-17 -16.283 -16.282 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.446 -124.445 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.811 -124.810 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) @@ -1228,7 +1228,7 @@ O(0) 1.724e-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 -134.614 -134.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.979 -134.978 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) @@ -1257,23 +1257,23 @@ O(0) 1.724e-14 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) 3.432e-17 - O[18O] 3.425e-17 3.430e-17 -16.465 -16.465 0.001 (0) - [18O]2 3.417e-20 3.421e-20 -19.466 -19.466 0.001 (0) +[18O](0) 5.225e-17 + O[18O] 5.214e-17 5.221e-17 -16.283 -16.282 0.001 (0) + [18O]2 5.202e-20 5.209e-20 -19.284 -19.283 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) -121.59 -124.45 -2.86 [13C]H4 + [13C]H4(g) -121.95 -124.81 -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) -131.75 -134.61 -2.86 [14C]H4 + [14C]H4(g) -132.12 -134.98 -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) -17.18 -19.47 -2.29 [18O]2 + [18O]2(g) -16.99 -19.28 -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] @@ -1287,14 +1287,14 @@ O(0) 1.724e-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) -119.62 -122.48 -2.86 CH4 + CH4(g) -119.99 -122.85 -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) -36.01 -39.16 -3.15 H2 + H2(g) -36.10 -39.25 -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) -11.17 -14.07 -2.89 O2 - O[18O](g) -13.87 -16.77 -2.89 O[18O] + O2(g) -10.99 -13.88 -2.89 O2 + O[18O](g) -13.69 -16.58 -2.89 O[18O] ------------------ @@ -1399,12 +1399,12 @@ 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 -2.2471e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2584e-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 -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 -1.7893e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6311e-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 @@ -1424,16 +1424,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.044 Adjusted to redox equilibrium + pe = 11.112 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.694e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1446,7 +1446,7 @@ 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 -122.862 -122.861 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.407 -123.407 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) @@ -1475,13 +1475,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.223e-39 - H2 6.114e-40 6.124e-40 -39.214 -39.213 0.001 (0) -O(0) 2.219e-14 - O2 1.105e-14 1.107e-14 -13.957 -13.956 0.001 (0) - O[18O] 4.410e-17 4.417e-17 -16.356 -16.355 0.001 (0) +H(0) 8.931e-40 + H2 4.465e-40 4.473e-40 -39.350 -39.349 0.001 (0) +O(0) 4.160e-14 + O2 2.072e-14 2.075e-14 -13.684 -13.683 0.001 (0) + O[18O] 8.268e-17 8.281e-17 -16.083 -16.082 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.822 -124.821 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.368 -125.367 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) @@ -1501,7 +1501,7 @@ O(0) 2.219e-14 H[13C][18O]O[18O]- 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 -135.030 -135.029 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.576 -135.575 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) @@ -1529,23 +1529,23 @@ O(0) 2.219e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 4.419e-17 - O[18O] 4.410e-17 4.417e-17 -16.356 -16.355 0.001 (0) - [18O]2 4.400e-20 4.407e-20 -19.357 -19.356 0.001 (0) +[18O](0) 8.284e-17 + O[18O] 8.268e-17 8.281e-17 -16.083 -16.082 0.001 (0) + [18O]2 8.248e-20 8.261e-20 -19.084 -19.083 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) -121.96 -124.82 -2.86 [13C]H4 + [13C]H4(g) -122.51 -125.37 -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) -132.17 -135.03 -2.86 [14C]H4 + [14C]H4(g) -132.71 -135.57 -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) -17.07 -19.36 -2.29 [18O]2 + [18O]2(g) -16.79 -19.08 -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] @@ -1559,14 +1559,14 @@ O(0) 2.219e-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) -120.00 -122.86 -2.86 CH4 + CH4(g) -120.55 -123.41 -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) -36.06 -39.21 -3.15 H2 + H2(g) -36.20 -39.35 -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) -11.06 -13.96 -2.89 O2 - O[18O](g) -13.76 -16.66 -2.89 O[18O] + O2(g) -10.79 -13.68 -2.89 O2 + O[18O](g) -13.49 -16.38 -2.89 O[18O] ------------------ @@ -1671,12 +1671,12 @@ 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 -2.2659e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-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 -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 -1.7909e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7657e-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 @@ -1696,16 +1696,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.995 Adjusted to redox equilibrium + pe = 11.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -2.712e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1718,7 +1718,7 @@ 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 -122.470 -122.469 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.677 -123.676 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) @@ -1747,13 +1747,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.532e-39 - H2 7.659e-40 7.672e-40 -39.116 -39.115 0.001 (0) -O(0) 1.414e-14 - O2 7.043e-15 7.054e-15 -14.152 -14.152 0.001 (0) - O[18O] 2.810e-17 2.815e-17 -16.551 -16.551 0.001 (0) +H(0) 7.649e-40 + H2 3.825e-40 3.831e-40 -39.417 -39.417 0.001 (0) +O(0) 5.671e-14 + O2 2.824e-14 2.829e-14 -13.549 -13.548 0.001 (0) + O[18O] 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.430 -124.430 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.637 -125.636 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) @@ -1773,7 +1773,7 @@ O(0) 1.414e-14 H[13C][18O]O[18O]- 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 -134.674 -134.673 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.880 -135.880 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) @@ -1801,23 +1801,23 @@ O(0) 1.414e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.816e-17 - O[18O] 2.810e-17 2.815e-17 -16.551 -16.551 0.001 (0) - [18O]2 2.804e-20 2.808e-20 -19.552 -19.552 0.001 (0) +[18O](0) 1.129e-16 + O[18O] 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) + [18O]2 1.124e-19 1.126e-19 -18.949 -18.948 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) -121.57 -124.43 -2.86 [13C]H4 + [13C]H4(g) -122.78 -125.64 -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) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.81 -134.67 -2.86 [14C]H4 + [14C]H4(g) -133.02 -135.88 -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) -17.26 -19.55 -2.29 [18O]2 + [18O]2(g) -16.66 -18.95 -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] @@ -1831,14 +1831,14 @@ O(0) 1.414e-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) -119.61 -122.47 -2.86 CH4 + CH4(g) -120.82 -123.68 -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) -35.97 -39.12 -3.15 H2 + H2(g) -36.27 -39.42 -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) -11.26 -14.15 -2.89 O2 - O[18O](g) -13.96 -16.85 -2.89 O[18O] + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] ------------------ @@ -1943,12 +1943,12 @@ 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 -2.2439e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-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 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 -1.6791e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6468e-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 @@ -1968,16 +1968,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.918 Adjusted to redox equilibrium + pe = 11.112 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.711e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1990,7 +1990,7 @@ 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 -121.855 -121.854 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.411 -123.410 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) @@ -2019,13 +2019,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.183e-39 - H2 1.092e-39 1.093e-39 -38.962 -38.961 0.001 (0) -O(0) 6.963e-15 - O2 3.468e-15 3.473e-15 -14.460 -14.459 0.001 (0) - O[18O] 1.384e-17 1.386e-17 -16.859 -16.858 0.001 (0) +H(0) 8.912e-40 + H2 4.456e-40 4.464e-40 -39.351 -39.350 0.001 (0) +O(0) 4.178e-14 + O2 2.081e-14 2.084e-14 -13.682 -13.681 0.001 (0) + O[18O] 8.302e-17 8.316e-17 -16.081 -16.080 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.815 -123.814 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.371 -125.370 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) @@ -2045,7 +2045,7 @@ O(0) 6.963e-15 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.094 -134.093 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.650 -135.650 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) @@ -2073,23 +2073,23 @@ O(0) 6.963e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.386e-17 - O[18O] 1.384e-17 1.386e-17 -16.859 -16.858 0.001 (0) - [18O]2 1.380e-20 1.383e-20 -19.860 -19.859 0.001 (0) +[18O](0) 8.319e-17 + O[18O] 8.302e-17 8.316e-17 -16.081 -16.080 0.001 (0) + [18O]2 8.282e-20 8.296e-20 -19.082 -19.081 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) -120.95 -123.81 -2.86 [13C]H4 + [13C]H4(g) -122.51 -125.37 -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) -131.23 -134.09 -2.86 [14C]H4 + [14C]H4(g) -132.79 -135.65 -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) -17.57 -19.86 -2.29 [18O]2 + [18O]2(g) -16.79 -19.08 -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] @@ -2103,14 +2103,14 @@ O(0) 6.963e-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) -118.99 -121.85 -2.86 CH4 + CH4(g) -120.55 -123.41 -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) -35.81 -38.96 -3.15 H2 + H2(g) -36.20 -39.35 -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) -11.57 -14.46 -2.89 O2 - O[18O](g) -14.27 -17.16 -2.89 O[18O] + O2(g) -10.79 -13.68 -2.89 O2 + O[18O](g) -13.49 -16.38 -2.89 O[18O] ------------------ @@ -2193,6 +2193,7 @@ Calcite 5.00e-04 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) 1.09783e-02 -18.059 permil R(14C) CO2(aq) 5.30811e-13 45.141 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -2202,8 +2203,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9966 permil R(13C) CO3-2 1.10579e-02 -10.937 permil R(14C) CO3-2 5.38538e-13 45.798 pmc - R(13C) CH4(aq) 1.09783e-02 -18.059 permil - R(14C) CH4(aq) 5.30811e-13 45.141 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.10957e-02 -7.554 permil R(14C) Calcite 5.42228e-13 46.112 pmc @@ -2216,15 +2215,14 @@ 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 -2.2382e-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 -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 -1.7535e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8152e-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 2.4869e-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 @@ -2242,16 +2240,16 @@ 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 = 11.053 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -2.741e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2263,8 +2261,8 @@ 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) 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) 6.980e-25 - CH4 6.980e-25 6.991e-25 -24.156 -24.155 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.932 -122.932 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) @@ -2293,13 +2291,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.804e-15 - H2 2.902e-15 2.907e-15 -14.537 -14.537 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.309 -63.309 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.708 -65.708 0.001 (0) -[13C](-4) 7.663e-27 - [13C]H4 7.663e-27 7.675e-27 -26.116 -26.115 0.001 (0) +H(0) 1.174e-39 + H2 5.870e-40 5.880e-40 -39.231 -39.231 0.001 (0) +O(0) 2.408e-14 + O2 1.199e-14 1.201e-14 -13.921 -13.920 0.001 (0) + O[18O] 4.785e-17 4.792e-17 -16.320 -16.319 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.892 -124.891 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) @@ -2318,8 +2316,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 3.705e-37 - [14C]H4 3.705e-37 3.711e-37 -36.431 -36.431 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.207 -135.207 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) @@ -2347,23 +2345,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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 -65.708 -65.708 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.709 -68.709 0.001 (0) +[18O](0) 4.794e-17 + O[18O] 4.785e-17 4.792e-17 -16.320 -16.319 0.001 (0) + [18O]2 4.773e-20 4.781e-20 -19.321 -19.320 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) -23.25 -26.11 -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) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -33.57 -36.43 -2.86 [14C]H4 + [14C]H4(g) -132.35 -135.21 -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) -66.42 -68.71 -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] @@ -2377,14 +2375,14 @@ 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) -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) -11.39 -14.54 -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) -60.42 -63.31 -2.89 O2 - O[18O](g) -63.12 -66.01 -2.89 O[18O] + O2(g) -11.03 -13.92 -2.89 O2 + O[18O](g) -13.73 -16.62 -2.89 O[18O] ------------------ @@ -2489,12 +2487,12 @@ 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 -2.2528e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-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 -2.2204e-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 -1.7605e-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 @@ -2514,16 +2512,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.940 Adjusted to redox equilibrium + pe = 11.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.749e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2536,7 +2534,7 @@ 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 -122.029 -122.029 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.381 -123.380 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) @@ -2565,13 +2563,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.974e-39 - H2 9.872e-40 9.888e-40 -39.006 -39.005 0.001 (0) -O(0) 8.512e-15 - O2 4.239e-15 4.246e-15 -14.373 -14.372 0.001 (0) - O[18O] 1.692e-17 1.694e-17 -16.772 -16.771 0.001 (0) +H(0) 9.069e-40 + H2 4.535e-40 4.542e-40 -39.343 -39.343 0.001 (0) +O(0) 4.034e-14 + O2 2.009e-14 2.012e-14 -13.697 -13.696 0.001 (0) + O[18O] 8.017e-17 8.030e-17 -16.096 -16.095 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.988 -123.988 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.340 -125.339 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) @@ -2591,7 +2589,7 @@ O(0) 8.512e-15 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.340 -134.339 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.691 -135.691 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) @@ -2619,23 +2617,23 @@ O(0) 8.512e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.695e-17 - O[18O] 1.692e-17 1.694e-17 -16.772 -16.771 0.001 (0) - [18O]2 1.688e-20 1.690e-20 -19.773 -19.772 0.001 (0) +[18O](0) 8.033e-17 + O[18O] 8.017e-17 8.030e-17 -16.096 -16.095 0.001 (0) + [18O]2 7.998e-20 8.011e-20 -19.097 -19.096 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) -121.13 -123.99 -2.86 [13C]H4 + [13C]H4(g) -122.48 -125.34 -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) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -131.48 -134.34 -2.86 [14C]H4 + [14C]H4(g) -132.83 -135.69 -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) -17.48 -19.77 -2.29 [18O]2 + [18O]2(g) -16.81 -19.10 -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] @@ -2649,14 +2647,14 @@ O(0) 8.512e-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) -119.17 -122.03 -2.86 CH4 + CH4(g) -120.52 -123.38 -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) -35.85 -39.00 -3.15 H2 + H2(g) -36.19 -39.34 -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) -11.48 -14.37 -2.89 O2 - O[18O](g) -14.18 -17.07 -2.89 O[18O] + O2(g) -10.80 -13.70 -2.89 O2 + O[18O](g) -13.50 -16.40 -2.89 O[18O] ------------------ @@ -2739,6 +2737,7 @@ Calcite 5.00e-04 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) 1.09944e-02 -16.622 permil R(14C) CO2(aq) 4.50485e-13 38.31 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil @@ -2748,8 +2747,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10741e-02 -9.4901 permil R(14C) CO3-2 4.57043e-13 38.868 pmc - R(13C) CH4(aq) 1.09944e-02 -16.622 permil - R(14C) CH4(aq) 4.50485e-13 38.31 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11120e-02 -6.1019 permil R(14C) Calcite 4.60175e-13 39.134 pmc @@ -2762,15 +2759,14 @@ 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 -2.2439e-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 -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 -1.7739e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6643e-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 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 @@ -2788,16 +2784,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.485 Adjusted to redox equilibrium + pe = 11.094 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Electrical balance (eq) = -2.764e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2809,8 +2805,8 @@ 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) 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) 2.337e-23 - CH4 2.337e-23 2.341e-23 -22.631 -22.631 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.264 -123.264 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) @@ -2839,13 +2835,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.396e-14 - H2 6.980e-15 6.992e-15 -14.156 -14.155 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.072 -64.071 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.471 -66.470 0.001 (0) -[13C](-4) 2.569e-25 - [13C]H4 2.569e-25 2.573e-25 -24.590 -24.590 0.001 (0) +H(0) 9.697e-40 + H2 4.848e-40 4.856e-40 -39.314 -39.314 0.001 (0) +O(0) 3.529e-14 + O2 1.757e-14 1.760e-14 -13.755 -13.754 0.001 (0) + O[18O] 7.013e-17 7.025e-17 -16.154 -16.153 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.223 -125.223 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) @@ -2864,8 +2860,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 1.053e-35 - [14C]H4 1.053e-35 1.054e-35 -34.978 -34.977 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.611 -135.610 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) @@ -2893,23 +2889,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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 -66.471 -66.470 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.472 -69.471 0.001 (0) +[18O](0) 7.027e-17 + O[18O] 7.013e-17 7.025e-17 -16.154 -16.153 0.001 (0) + [18O]2 6.996e-20 7.008e-20 -19.155 -19.154 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) -21.73 -24.59 -2.86 [13C]H4 + [13C]H4(g) -122.36 -125.22 -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) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -32.12 -34.98 -2.86 [14C]H4 + [14C]H4(g) -132.75 -135.61 -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) -67.18 -69.47 -2.29 [18O]2 + [18O]2(g) -16.86 -19.15 -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] @@ -2923,14 +2919,14 @@ 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) -19.77 -22.63 -2.86 CH4 + CH4(g) -120.40 -123.26 -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) -11.01 -14.16 -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) -61.18 -64.07 -2.89 O2 - O[18O](g) -63.88 -66.77 -2.89 O[18O] + O2(g) -10.86 -13.75 -2.89 O2 + O[18O](g) -13.56 -16.45 -2.89 O[18O] ------------------ @@ -3035,12 +3031,12 @@ 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 -2.2528e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-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 -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 -1.6307e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7919e-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 @@ -3060,16 +3056,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.831 Adjusted to redox equilibrium + pe = 11.121 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.767e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3082,7 +3078,7 @@ 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 -121.159 -121.159 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.477 -123.476 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -3111,13 +3107,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.258e-39 - H2 1.629e-39 1.632e-39 -38.788 -38.787 0.001 (0) -O(0) 3.126e-15 - O2 1.557e-15 1.559e-15 -14.808 -14.807 0.001 (0) - O[18O] 6.213e-18 6.223e-18 -17.207 -17.206 0.001 (0) +H(0) 8.580e-40 + H2 4.290e-40 4.297e-40 -39.368 -39.367 0.001 (0) +O(0) 4.508e-14 + O2 2.245e-14 2.249e-14 -13.649 -13.648 0.001 (0) + O[18O] 8.959e-17 8.973e-17 -16.048 -16.047 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.118 -123.117 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.436 -125.435 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) @@ -3137,7 +3133,7 @@ O(0) 3.126e-15 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.541 -133.540 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.859 -135.858 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) @@ -3165,23 +3161,23 @@ O(0) 3.126e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 6.225e-18 - O[18O] 6.213e-18 6.223e-18 -17.207 -17.206 0.001 (0) - [18O]2 6.198e-21 6.208e-21 -20.208 -20.207 0.001 (0) +[18O](0) 8.976e-17 + O[18O] 8.959e-17 8.973e-17 -16.048 -16.047 0.001 (0) + [18O]2 8.937e-20 8.952e-20 -19.049 -19.048 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) -120.26 -123.12 -2.86 [13C]H4 + [13C]H4(g) -122.57 -125.43 -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) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -130.68 -133.54 -2.86 [14C]H4 + [14C]H4(g) -133.00 -135.86 -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) -17.92 -20.21 -2.29 [18O]2 + [18O]2(g) -16.76 -19.05 -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] @@ -3195,14 +3191,14 @@ O(0) 3.126e-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) -118.30 -121.16 -2.86 CH4 + CH4(g) -120.62 -123.48 -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) -35.64 -38.79 -3.15 H2 + H2(g) -36.22 -39.37 -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) -11.91 -14.81 -2.89 O2 - O[18O](g) -14.61 -17.51 -2.89 O[18O] + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] ------------------ @@ -3307,12 +3303,12 @@ 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 -2.2602e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-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 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 -1.7369e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6194e-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 @@ -3332,16 +3328,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.990 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.752e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3354,7 +3350,7 @@ 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 -122.434 -122.433 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.651 -123.650 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) @@ -3383,13 +3379,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.564e-39 - H2 7.822e-40 7.835e-40 -39.107 -39.106 0.001 (0) -O(0) 1.356e-14 - O2 6.752e-15 6.763e-15 -14.171 -14.170 0.001 (0) - O[18O] 2.694e-17 2.699e-17 -16.570 -16.569 0.001 (0) +H(0) 7.764e-40 + H2 3.882e-40 3.888e-40 -39.411 -39.410 0.001 (0) +O(0) 5.505e-14 + O2 2.742e-14 2.746e-14 -13.562 -13.561 0.001 (0) + O[18O] 1.094e-16 1.096e-16 -15.961 -15.960 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.392 -124.391 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.609 -125.608 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) @@ -3409,7 +3405,7 @@ O(0) 1.356e-14 H[13C][18O]O[18O]- 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 -134.851 -134.850 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.068 -136.068 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) @@ -3437,23 +3433,23 @@ O(0) 1.356e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.700e-17 - O[18O] 2.694e-17 2.699e-17 -16.570 -16.569 0.001 (0) - [18O]2 2.688e-20 2.692e-20 -19.571 -19.570 0.001 (0) +[18O](0) 1.096e-16 + O[18O] 1.094e-16 1.096e-16 -15.961 -15.960 0.001 (0) + [18O]2 1.091e-19 1.093e-19 -18.962 -18.961 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.53 -124.39 -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) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -131.99 -134.85 -2.86 [14C]H4 + [14C]H4(g) -133.21 -136.07 -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) -17.28 -19.57 -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] @@ -3467,14 +3463,14 @@ O(0) 1.356e-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) -119.57 -122.43 -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) -35.96 -39.11 -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) -11.28 -14.17 -2.89 O2 - O[18O](g) -13.98 -16.87 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] ------------------ @@ -3579,12 +3575,12 @@ 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 -2.2619e-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 -3.4417e-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 -1.6904e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7076e-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 @@ -3604,16 +3600,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.968 Adjusted to redox equilibrium + pe = 11.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Electrical balance (eq) = -2.738e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3626,7 +3622,7 @@ 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 -122.259 -122.258 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.607 -123.607 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) @@ -3655,13 +3651,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.730e-39 - H2 8.651e-40 8.665e-40 -39.063 -39.062 0.001 (0) -O(0) 1.108e-14 - O2 5.520e-15 5.530e-15 -14.258 -14.257 0.001 (0) - O[18O] 2.203e-17 2.206e-17 -16.657 -16.656 0.001 (0) +H(0) 7.960e-40 + H2 3.980e-40 3.987e-40 -39.400 -39.399 0.001 (0) +O(0) 5.237e-14 + O2 2.608e-14 2.612e-14 -13.584 -13.583 0.001 (0) + O[18O] 1.041e-16 1.042e-16 -15.983 -15.982 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.217 -124.216 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.565 -125.565 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) @@ -3681,7 +3677,7 @@ O(0) 1.108e-14 H[13C][18O]O[18O]- 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 -134.712 -134.711 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.061 -136.060 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) @@ -3709,23 +3705,23 @@ O(0) 1.108e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.207e-17 - O[18O] 2.203e-17 2.206e-17 -16.657 -16.656 0.001 (0) - [18O]2 2.198e-20 2.201e-20 -19.658 -19.657 0.001 (0) +[18O](0) 1.043e-16 + O[18O] 1.041e-16 1.042e-16 -15.983 -15.982 0.001 (0) + [18O]2 1.038e-19 1.040e-19 -18.984 -18.983 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) -121.36 -124.22 -2.86 [13C]H4 + [13C]H4(g) -122.70 -125.56 -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) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -131.85 -134.71 -2.86 [14C]H4 + [14C]H4(g) -133.20 -136.06 -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) -17.37 -19.66 -2.29 [18O]2 + [18O]2(g) -16.69 -18.98 -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] @@ -3739,14 +3735,14 @@ O(0) 1.108e-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) -119.40 -122.26 -2.86 CH4 + CH4(g) -120.75 -123.61 -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) -35.91 -39.06 -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) -11.36 -14.26 -2.89 O2 - O[18O](g) -14.06 -16.96 -2.89 O[18O] + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] ------------------ @@ -3851,12 +3847,12 @@ 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 -2.2593e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-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 -1.705e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6489e-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 @@ -3876,16 +3872,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.963 Adjusted to redox equilibrium + pe = 11.119 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -2.736e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3898,7 +3894,7 @@ 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 -122.218 -122.217 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.464 -123.463 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) @@ -3927,13 +3923,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.771e-39 - H2 8.856e-40 8.870e-40 -39.053 -39.052 0.001 (0) -O(0) 1.058e-14 - O2 5.268e-15 5.277e-15 -14.278 -14.278 0.001 (0) - O[18O] 2.102e-17 2.106e-17 -16.677 -16.677 0.001 (0) +H(0) 8.646e-40 + H2 4.323e-40 4.330e-40 -39.364 -39.363 0.001 (0) +O(0) 4.439e-14 + O2 2.211e-14 2.214e-14 -13.656 -13.655 0.001 (0) + O[18O] 8.821e-17 8.835e-17 -16.054 -16.054 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.176 -124.175 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.422 -125.421 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) @@ -3953,7 +3949,7 @@ O(0) 1.058e-14 H[13C][18O]O[18O]- 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 -134.707 -134.706 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.953 -135.952 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) @@ -3981,23 +3977,23 @@ O(0) 1.058e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.106e-17 - O[18O] 2.102e-17 2.106e-17 -16.677 -16.677 0.001 (0) - [18O]2 2.097e-20 2.101e-20 -19.678 -19.678 0.001 (0) +[18O](0) 8.838e-17 + O[18O] 8.821e-17 8.835e-17 -16.054 -16.054 0.001 (0) + [18O]2 8.799e-20 8.814e-20 -19.056 -19.055 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.32 -124.18 -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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -131.85 -134.71 -2.86 [14C]H4 + [14C]H4(g) -133.09 -135.95 -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) -17.39 -19.68 -2.29 [18O]2 + [18O]2(g) -16.76 -19.05 -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] @@ -4011,14 +4007,14 @@ O(0) 1.058e-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) -119.36 -122.22 -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) -35.90 -39.05 -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) -11.39 -14.28 -2.89 O2 - O[18O](g) -14.09 -16.98 -2.89 O[18O] + O2(g) -10.76 -13.65 -2.89 O2 + O[18O](g) -13.46 -16.35 -2.89 O[18O] ------------------ @@ -4123,12 +4119,12 @@ 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 -2.2203e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2706e-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 -4.3299e-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 -1.6865e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6239e-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 @@ -4148,16 +4144,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.076 Adjusted to redox equilibrium + pe = 11.144 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.740e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4170,7 +4166,7 @@ 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 -123.120 -123.119 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.666 -123.665 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) @@ -4199,13 +4195,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.054e-39 - H2 5.269e-40 5.278e-40 -39.278 -39.278 0.001 (0) -O(0) 2.988e-14 - O2 1.488e-14 1.491e-14 -13.827 -13.827 0.001 (0) - O[18O] 5.938e-17 5.948e-17 -16.226 -16.226 0.001 (0) +H(0) 7.695e-40 + H2 3.848e-40 3.854e-40 -39.415 -39.414 0.001 (0) +O(0) 5.603e-14 + O2 2.791e-14 2.795e-14 -13.554 -13.554 0.001 (0) + O[18O] 1.114e-16 1.115e-16 -15.953 -15.953 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.078 -125.077 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.624 -125.623 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) @@ -4225,7 +4221,7 @@ O(0) 2.988e-14 H[13C][18O]O[18O]- 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 -135.644 -135.644 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.191 -136.190 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) @@ -4253,23 +4249,23 @@ O(0) 2.988e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.950e-17 - O[18O] 5.938e-17 5.948e-17 -16.226 -16.226 0.001 (0) - [18O]2 5.924e-20 5.934e-20 -19.227 -19.227 0.001 (0) +[18O](0) 1.116e-16 + O[18O] 1.114e-16 1.115e-16 -15.953 -15.953 0.001 (0) + [18O]2 1.111e-19 1.113e-19 -18.954 -18.954 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) -122.22 -125.08 -2.86 [13C]H4 + [13C]H4(g) -122.76 -125.62 -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) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -132.78 -135.64 -2.86 [14C]H4 + [14C]H4(g) -133.33 -136.19 -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) -16.94 -19.23 -2.29 [18O]2 + [18O]2(g) -16.66 -18.95 -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] @@ -4283,14 +4279,14 @@ O(0) 2.988e-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) -120.26 -123.12 -2.86 CH4 + CH4(g) -120.81 -123.67 -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) -36.13 -39.28 -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) -10.93 -13.83 -2.89 O2 - O[18O](g) -13.63 -16.53 -2.89 O[18O] + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] ------------------ @@ -4395,12 +4391,12 @@ 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 -2.2364e-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 -6.5503e-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 -1.768e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7074e-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 @@ -4420,16 +4416,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.150 Adjusted to redox equilibrium + pe = 11.189 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -2.740e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4442,7 +4438,7 @@ 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 -123.714 -123.713 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.027 -124.027 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) @@ -4471,13 +4467,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.488e-40 - H2 3.744e-40 3.750e-40 -39.427 -39.426 0.001 (0) -O(0) 5.918e-14 - O2 2.947e-14 2.952e-14 -13.531 -13.530 0.001 (0) - O[18O] 1.176e-16 1.178e-16 -15.930 -15.929 0.001 (0) +H(0) 6.250e-40 + H2 3.125e-40 3.130e-40 -39.505 -39.504 0.001 (0) +O(0) 8.494e-14 + O2 4.230e-14 4.237e-14 -13.374 -13.373 0.001 (0) + O[18O] 1.688e-16 1.691e-16 -15.773 -15.772 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.671 -125.670 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.985 -125.984 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) @@ -4497,7 +4493,7 @@ O(0) 5.918e-14 H[13C][18O]O[18O]- 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 -136.274 -136.273 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.587 -136.587 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) @@ -4525,23 +4521,23 @@ O(0) 5.918e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.178e-16 - O[18O] 1.176e-16 1.178e-16 -15.930 -15.929 0.001 (0) - [18O]2 1.173e-19 1.175e-19 -18.931 -18.930 0.001 (0) +[18O](0) 1.691e-16 + O[18O] 1.688e-16 1.691e-16 -15.773 -15.772 0.001 (0) + [18O]2 1.684e-19 1.687e-19 -18.774 -18.773 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) -122.81 -125.67 -2.86 [13C]H4 + [13C]H4(g) -123.12 -125.98 -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) -133.41 -136.27 -2.86 [14C]H4 + [14C]H4(g) -133.73 -136.59 -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) -16.64 -18.93 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -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] @@ -4555,14 +4551,14 @@ O(0) 5.918e-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) -120.85 -123.71 -2.86 CH4 + CH4(g) -121.17 -124.03 -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) -36.28 -39.43 -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) -10.64 -13.53 -2.89 O2 - O[18O](g) -13.34 -16.23 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] ------------------ @@ -4667,12 +4663,12 @@ 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 -2.2879e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2387e-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 -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 -1.6902e-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 @@ -4692,16 +4688,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.135 Adjusted to redox equilibrium + pe = 11.189 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -2.723e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4714,7 +4710,7 @@ 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 -123.592 -123.591 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.022 -124.021 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) @@ -4743,13 +4739,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.031e-40 - H2 4.016e-40 4.022e-40 -39.396 -39.396 0.001 (0) -O(0) 5.145e-14 - O2 2.562e-14 2.566e-14 -13.591 -13.591 0.001 (0) - O[18O] 1.022e-16 1.024e-16 -15.990 -15.990 0.001 (0) +H(0) 6.271e-40 + H2 3.136e-40 3.141e-40 -39.504 -39.503 0.001 (0) +O(0) 8.437e-14 + O2 4.202e-14 4.209e-14 -13.377 -13.376 0.001 (0) + O[18O] 1.677e-16 1.679e-16 -15.776 -15.775 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.549 -125.548 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.979 -125.978 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) @@ -4769,7 +4765,7 @@ O(0) 5.145e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.188 -136.187 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.617 -136.617 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) @@ -4797,23 +4793,23 @@ O(0) 5.145e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.024e-16 - O[18O] 1.022e-16 1.024e-16 -15.990 -15.990 0.001 (0) - [18O]2 1.020e-19 1.022e-19 -18.991 -18.991 0.001 (0) +[18O](0) 1.680e-16 + O[18O] 1.677e-16 1.679e-16 -15.776 -15.775 0.001 (0) + [18O]2 1.673e-19 1.675e-19 -18.777 -18.776 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) -122.69 -125.55 -2.86 [13C]H4 + [13C]H4(g) -123.12 -125.98 -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) -133.33 -136.19 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -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) -16.70 -18.99 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4827,14 +4823,14 @@ O(0) 5.145e-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) -120.73 -123.59 -2.86 CH4 + CH4(g) -121.16 -124.02 -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) -36.25 -39.40 -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) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -10.48 -13.38 -2.89 O2 + O[18O](g) -13.18 -16.08 -2.89 O[18O] ------------------ @@ -4939,12 +4935,12 @@ 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 -2.2384e-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 -1.7142e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -4964,16 +4960,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.114 Adjusted to redox equilibrium + pe = 11.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -2.738e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4986,7 +4982,7 @@ 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 -123.424 -123.424 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.919 -123.918 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) @@ -5015,13 +5011,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.844e-40 - H2 4.422e-40 4.430e-40 -39.354 -39.354 0.001 (0) -O(0) 4.242e-14 - O2 2.113e-14 2.116e-14 -13.675 -13.674 0.001 (0) - O[18O] 8.430e-17 8.444e-17 -16.074 -16.073 0.001 (0) +H(0) 6.652e-40 + H2 3.326e-40 3.332e-40 -39.478 -39.477 0.001 (0) +O(0) 7.499e-14 + O2 3.735e-14 3.741e-14 -13.428 -13.427 0.001 (0) + O[18O] 1.490e-16 1.493e-16 -15.827 -15.826 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.381 -125.381 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.876 -125.876 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) @@ -5041,7 +5037,7 @@ O(0) 4.242e-14 H[13C][18O]O[18O]- 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 -136.056 -136.055 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.551 -136.550 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) @@ -5069,23 +5065,23 @@ O(0) 4.242e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.447e-17 - O[18O] 8.430e-17 8.444e-17 -16.074 -16.073 0.001 (0) - [18O]2 8.410e-20 8.424e-20 -19.075 -19.075 0.001 (0) +[18O](0) 1.493e-16 + O[18O] 1.490e-16 1.493e-16 -15.827 -15.826 0.001 (0) + [18O]2 1.487e-19 1.489e-19 -18.828 -18.827 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) -122.52 -125.38 -2.86 [13C]H4 + [13C]H4(g) -123.02 -125.88 -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) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 + [14C]H4(g) -133.69 -136.55 -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) -16.78 -19.07 -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] @@ -5099,14 +5095,14 @@ O(0) 4.242e-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) -120.56 -123.42 -2.86 CH4 + CH4(g) -121.06 -123.92 -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) -36.20 -39.35 -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) -10.78 -13.67 -2.89 O2 - O[18O](g) -13.48 -16.37 -2.89 O[18O] + O2(g) -10.53 -13.43 -2.89 O2 + O[18O](g) -13.23 -16.13 -2.89 O[18O] ------------------ @@ -5211,12 +5207,12 @@ 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 -2.2505e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2595e-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 -1.3323e-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 -1.7319e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7989e-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 @@ -5236,16 +5232,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.154 Adjusted to redox equilibrium + pe = 11.200 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -2.743e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5258,7 +5254,7 @@ 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 -123.746 -123.745 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.112 -124.112 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) @@ -5287,13 +5283,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.350e-40 - H2 3.675e-40 3.681e-40 -39.435 -39.434 0.001 (0) -O(0) 6.142e-14 - O2 3.059e-14 3.064e-14 -13.514 -13.514 0.001 (0) - O[18O] 1.221e-16 1.223e-16 -15.913 -15.913 0.001 (0) +H(0) 5.952e-40 + H2 2.976e-40 2.981e-40 -39.526 -39.526 0.001 (0) +O(0) 9.367e-14 + O2 4.665e-14 4.672e-14 -13.331 -13.330 0.001 (0) + O[18O] 1.861e-16 1.864e-16 -15.730 -15.729 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.703 -125.702 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.069 -126.069 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) @@ -5313,7 +5309,7 @@ O(0) 6.142e-14 H[13C][18O]O[18O]- 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 -136.413 -136.412 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.779 -136.779 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) @@ -5341,23 +5337,23 @@ O(0) 6.142e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.223e-16 - O[18O] 1.221e-16 1.223e-16 -15.913 -15.913 0.001 (0) - [18O]2 1.218e-19 1.220e-19 -18.914 -18.914 0.001 (0) +[18O](0) 1.865e-16 + O[18O] 1.861e-16 1.864e-16 -15.730 -15.729 0.001 (0) + [18O]2 1.857e-19 1.860e-19 -18.731 -18.730 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) -122.84 -125.70 -2.86 [13C]H4 + [13C]H4(g) -123.21 -126.07 -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) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -133.55 -136.41 -2.86 [14C]H4 + [14C]H4(g) -133.92 -136.78 -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) -16.62 -18.91 -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] @@ -5371,14 +5367,14 @@ O(0) 6.142e-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) -120.89 -123.75 -2.86 CH4 + CH4(g) -121.25 -124.11 -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) -36.28 -39.43 -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) -10.62 -13.51 -2.89 O2 - O[18O](g) -13.32 -16.21 -2.89 O[18O] + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] ------------------ @@ -5483,12 +5479,12 @@ 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 -2.2278e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2325e-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 -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 -1.7426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8735e-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 @@ -5508,16 +5504,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.754e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5530,7 +5526,7 @@ 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 -123.988 -123.987 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.157 -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 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -5559,13 +5555,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.395e-40 - H2 3.198e-40 3.203e-40 -39.495 -39.494 0.001 (0) -O(0) 8.113e-14 - O2 4.041e-14 4.047e-14 -13.394 -13.393 0.001 (0) - O[18O] 1.612e-16 1.615e-16 -15.793 -15.792 0.001 (0) +H(0) 5.801e-40 + H2 2.900e-40 2.905e-40 -39.538 -39.537 0.001 (0) +O(0) 9.861e-14 + O2 4.911e-14 4.919e-14 -13.309 -13.308 0.001 (0) + O[18O] 1.960e-16 1.963e-16 -15.708 -15.707 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.944 -125.944 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.114 -126.113 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) @@ -5585,7 +5581,7 @@ O(0) 8.113e-14 H[13C][18O]O[18O]- 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 -136.690 -136.690 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.860 -136.859 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) @@ -5613,23 +5609,23 @@ O(0) 8.113e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.616e-16 - O[18O] 1.612e-16 1.615e-16 -15.793 -15.792 0.001 (0) - [18O]2 1.608e-19 1.611e-19 -18.794 -18.793 0.001 (0) +[18O](0) 1.964e-16 + O[18O] 1.960e-16 1.963e-16 -15.708 -15.707 0.001 (0) + [18O]2 1.955e-19 1.958e-19 -18.709 -18.708 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -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) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 + [14C]H4(g) -134.00 -136.86 -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) -16.50 -18.79 -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] @@ -5643,14 +5639,14 @@ O(0) 8.113e-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) -121.13 -123.99 -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) -36.34 -39.49 -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) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] ------------------ @@ -5755,12 +5751,12 @@ 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 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-09 0 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 -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 -1.6781e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7363e-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 @@ -5780,16 +5776,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.191 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Electrical balance (eq) = -2.771e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5802,7 +5798,7 @@ 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 -124.039 -124.038 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.196 -124.195 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) @@ -5831,13 +5827,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.208e-40 - H2 3.104e-40 3.109e-40 -39.508 -39.507 0.001 (0) -O(0) 8.610e-14 - O2 4.288e-14 4.295e-14 -13.368 -13.367 0.001 (0) - O[18O] 1.711e-16 1.714e-16 -15.767 -15.766 0.001 (0) +H(0) 5.673e-40 + H2 2.837e-40 2.841e-40 -39.547 -39.546 0.001 (0) +O(0) 1.031e-13 + O2 5.134e-14 5.143e-14 -13.290 -13.289 0.001 (0) + O[18O] 2.049e-16 2.052e-16 -15.689 -15.688 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.996 -125.995 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.152 -126.152 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) @@ -5857,7 +5853,7 @@ O(0) 8.610e-14 H[13C][18O]O[18O]- 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 -136.777 -136.777 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.934 -136.933 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) @@ -5885,23 +5881,23 @@ O(0) 8.610e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.714e-16 - O[18O] 1.711e-16 1.714e-16 -15.767 -15.766 0.001 (0) - [18O]2 1.707e-19 1.710e-19 -18.768 -18.767 0.001 (0) +[18O](0) 2.053e-16 + O[18O] 2.049e-16 2.052e-16 -15.689 -15.688 0.001 (0) + [18O]2 2.044e-19 2.047e-19 -18.690 -18.689 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) -123.29 -126.15 -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) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -133.92 -136.78 -2.86 [14C]H4 + [14C]H4(g) -134.07 -136.93 -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) -16.48 -18.77 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -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] @@ -5915,14 +5911,14 @@ O(0) 8.610e-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) -121.18 -124.04 -2.86 CH4 + CH4(g) -121.33 -124.19 -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) -36.36 -39.51 -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) -10.47 -13.37 -2.89 O2 - O[18O](g) -13.17 -16.07 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] ------------------ @@ -6027,12 +6023,12 @@ 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 -2.2414e-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 -3.8858e-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 -1.8889e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6037e-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 @@ -6052,16 +6048,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.200 Adjusted to redox equilibrium + pe = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.779e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6074,7 +6070,7 @@ 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 -124.109 -124.109 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.193 -124.192 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) @@ -6103,13 +6099,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.962e-40 - H2 2.981e-40 2.986e-40 -39.526 -39.525 0.001 (0) -O(0) 9.336e-14 - O2 4.649e-14 4.657e-14 -13.333 -13.332 0.001 (0) - O[18O] 1.855e-16 1.858e-16 -15.732 -15.731 0.001 (0) +H(0) 5.681e-40 + H2 2.841e-40 2.845e-40 -39.547 -39.546 0.001 (0) +O(0) 1.028e-13 + O2 5.120e-14 5.128e-14 -13.291 -13.290 0.001 (0) + O[18O] 2.043e-16 2.046e-16 -15.690 -15.689 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.066 -126.065 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.150 -126.149 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) @@ -6129,7 +6125,7 @@ O(0) 9.336e-14 H[13C][18O]O[18O]- 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 -136.883 -136.883 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.967 -136.966 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) @@ -6157,23 +6153,23 @@ O(0) 9.336e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.859e-16 - O[18O] 1.855e-16 1.858e-16 -15.732 -15.731 0.001 (0) - [18O]2 1.851e-19 1.854e-19 -18.733 -18.732 0.001 (0) +[18O](0) 2.047e-16 + O[18O] 2.043e-16 2.046e-16 -15.690 -15.689 0.001 (0) + [18O]2 2.038e-19 2.041e-19 -18.691 -18.690 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) -123.21 -126.07 -2.86 [13C]H4 + [13C]H4(g) -123.29 -126.15 -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) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -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) -16.44 -18.73 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -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] @@ -6187,14 +6183,14 @@ O(0) 9.336e-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) -121.25 -124.11 -2.86 CH4 + CH4(g) -121.33 -124.19 -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) -36.37 -39.52 -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) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] ------------------ @@ -6299,12 +6295,12 @@ 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 -2.2791e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.241e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.6261e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6324,16 +6320,16 @@ 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 = 11.185 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.778e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6346,7 +6342,7 @@ 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 -124.179 -124.178 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.993 -123.992 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) @@ -6375,13 +6371,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.729e-40 - H2 2.864e-40 2.869e-40 -39.543 -39.542 0.001 (0) -O(0) 1.011e-13 - O2 5.036e-14 5.044e-14 -13.298 -13.297 0.001 (0) - O[18O] 2.009e-16 2.013e-16 -15.697 -15.696 0.001 (0) +H(0) 6.377e-40 + H2 3.188e-40 3.193e-40 -39.496 -39.496 0.001 (0) +O(0) 8.161e-14 + O2 4.064e-14 4.071e-14 -13.391 -13.390 0.001 (0) + O[18O] 1.622e-16 1.624e-16 -15.790 -15.789 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.135 -126.135 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.949 -125.948 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) @@ -6401,7 +6397,7 @@ O(0) 1.011e-13 H[13C][18O]O[18O]- 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 -136.988 -136.988 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.802 -136.802 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) @@ -6429,23 +6425,23 @@ O(0) 1.011e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.013e-16 - O[18O] 2.009e-16 2.013e-16 -15.697 -15.696 0.001 (0) - [18O]2 2.005e-19 2.008e-19 -18.698 -18.697 0.001 (0) +[18O](0) 1.625e-16 + O[18O] 1.622e-16 1.624e-16 -15.790 -15.789 0.001 (0) + [18O]2 1.618e-19 1.621e-19 -18.791 -18.790 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) -123.09 -125.95 -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) -134.13 -136.99 -2.86 [14C]H4 + [14C]H4(g) -133.94 -136.80 -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) -16.41 -18.70 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6459,14 +6455,14 @@ O(0) 1.011e-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) -121.32 -124.18 -2.86 CH4 + CH4(g) -121.13 -123.99 -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) -36.35 -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) -10.40 -13.30 -2.89 O2 - O[18O](g) -13.10 -16.00 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] ------------------ @@ -6571,12 +6567,12 @@ 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 -2.25e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.273e-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 -2.9976e-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 -1.7563e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7358e-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 @@ -6596,16 +6592,16 @@ 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 = 11.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.764e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6618,7 +6614,7 @@ 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 -124.177 -124.176 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.060 -124.059 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) @@ -6647,13 +6643,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.734e-40 - H2 2.867e-40 2.872e-40 -39.543 -39.542 0.001 (0) -O(0) 1.009e-13 - O2 5.026e-14 5.034e-14 -13.299 -13.298 0.001 (0) - O[18O] 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) +H(0) 6.135e-40 + H2 3.067e-40 3.073e-40 -39.513 -39.513 0.001 (0) +O(0) 8.816e-14 + O2 4.391e-14 4.398e-14 -13.357 -13.357 0.001 (0) + O[18O] 1.752e-16 1.755e-16 -15.756 -15.756 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.134 -126.133 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.016 -126.015 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) @@ -6673,7 +6669,7 @@ O(0) 1.009e-13 H[13C][18O]O[18O]- 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 -137.022 -137.022 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.905 -136.904 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) @@ -6701,23 +6697,23 @@ O(0) 1.009e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.010e-16 - O[18O] 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) - [18O]2 2.001e-19 2.004e-19 -18.699 -18.698 0.001 (0) +[18O](0) 1.756e-16 + O[18O] 1.752e-16 1.755e-16 -15.756 -15.756 0.001 (0) + [18O]2 1.748e-19 1.751e-19 -18.757 -18.757 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) -123.27 -126.13 -2.86 [13C]H4 + [13C]H4(g) -123.16 -126.02 -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) -134.16 -137.02 -2.86 [14C]H4 + [14C]H4(g) -134.04 -136.90 -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) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -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] @@ -6731,14 +6727,14 @@ O(0) 1.009e-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) -121.32 -124.18 -2.86 CH4 + CH4(g) -121.20 -124.06 -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) -36.39 -39.54 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -10.46 -13.36 -2.89 O2 + O[18O](g) -13.16 -16.06 -2.89 O[18O] ------------------ @@ -6843,12 +6839,12 @@ 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 -2.2521e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2725e-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 -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 -1.618e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5967e-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 @@ -6868,16 +6864,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.198 Adjusted to redox equilibrium + pe = 11.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.751e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6890,7 +6886,7 @@ 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 -124.094 -124.094 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.037 -124.037 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) @@ -6919,13 +6915,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.014e-40 - H2 3.007e-40 3.012e-40 -39.522 -39.521 0.001 (0) -O(0) 9.173e-14 - O2 4.569e-14 4.576e-14 -13.340 -13.340 0.001 (0) - O[18O] 1.823e-16 1.826e-16 -15.739 -15.738 0.001 (0) +H(0) 6.215e-40 + H2 3.107e-40 3.113e-40 -39.508 -39.507 0.001 (0) +O(0) 8.591e-14 + O2 4.278e-14 4.286e-14 -13.369 -13.368 0.001 (0) + O[18O] 1.707e-16 1.710e-16 -15.768 -15.767 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.051 -126.050 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.994 -125.993 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) @@ -6945,7 +6941,7 @@ O(0) 9.173e-14 H[13C][18O]O[18O]- 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 -136.975 -136.974 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.918 -136.917 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) @@ -6973,23 +6969,23 @@ O(0) 9.173e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.827e-16 - O[18O] 1.823e-16 1.826e-16 -15.739 -15.738 0.001 (0) - [18O]2 1.819e-19 1.822e-19 -18.740 -18.740 0.001 (0) +[18O](0) 1.711e-16 + O[18O] 1.707e-16 1.710e-16 -15.768 -15.767 0.001 (0) + [18O]2 1.703e-19 1.706e-19 -18.769 -18.768 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) -123.19 -126.05 -2.86 [13C]H4 + [13C]H4(g) -123.13 -125.99 -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) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -134.06 -136.92 -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) -16.45 -18.74 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -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] @@ -7003,14 +6999,14 @@ O(0) 9.173e-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) -121.23 -124.09 -2.86 CH4 + CH4(g) -121.18 -124.04 -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) -36.37 -39.52 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] ------------------ @@ -7115,12 +7111,12 @@ 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 -2.2548e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2706e-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 -4.3299e-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 -1.6763e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7871e-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 @@ -7140,16 +7136,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.190 Adjusted to redox equilibrium + pe = 11.182 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.741e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7162,7 +7158,7 @@ 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 -124.034 -124.033 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.966 -123.965 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) @@ -7191,13 +7187,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.228e-40 - H2 3.114e-40 3.119e-40 -39.507 -39.506 0.001 (0) -O(0) 8.555e-14 - O2 4.260e-14 4.267e-14 -13.371 -13.370 0.001 (0) - O[18O] 1.700e-16 1.703e-16 -15.770 -15.769 0.001 (0) +H(0) 6.475e-40 + H2 3.237e-40 3.243e-40 -39.490 -39.489 0.001 (0) +O(0) 7.915e-14 + O2 3.942e-14 3.948e-14 -13.404 -13.404 0.001 (0) + O[18O] 1.573e-16 1.575e-16 -15.803 -15.803 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.990 -125.989 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.922 -125.922 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) @@ -7217,7 +7213,7 @@ O(0) 8.555e-14 H[13C][18O]O[18O]- 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 -136.950 -136.949 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.883 -136.882 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) @@ -7245,23 +7241,23 @@ O(0) 8.555e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.703e-16 - O[18O] 1.700e-16 1.703e-16 -15.770 -15.769 0.001 (0) - [18O]2 1.696e-19 1.699e-19 -18.771 -18.770 0.001 (0) +[18O](0) 1.576e-16 + O[18O] 1.573e-16 1.575e-16 -15.803 -15.803 0.001 (0) + [18O]2 1.569e-19 1.572e-19 -18.804 -18.804 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) -123.13 -125.99 -2.86 [13C]H4 + [13C]H4(g) -123.06 -125.92 -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) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -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) -16.48 -18.77 -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] @@ -7275,14 +7271,14 @@ O(0) 8.555e-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) -121.17 -124.03 -2.86 CH4 + CH4(g) -121.11 -123.97 -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) -36.34 -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) -10.48 -13.37 -2.89 O2 - O[18O](g) -13.18 -16.07 -2.89 O[18O] + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] ------------------ @@ -7387,12 +7383,12 @@ 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 -2.223e-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 -5.218e-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 -1.667e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7041e-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 @@ -7412,16 +7408,16 @@ 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 = 11.145 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.736e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7434,7 +7430,7 @@ 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 -123.662 -123.662 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.668 -123.667 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) @@ -7463,13 +7459,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.712e-40 - H2 3.856e-40 3.863e-40 -39.414 -39.413 0.001 (0) -O(0) 5.579e-14 - O2 2.778e-14 2.783e-14 -13.556 -13.556 0.001 (0) - O[18O] 1.109e-16 1.110e-16 -15.955 -15.954 0.001 (0) +H(0) 7.688e-40 + H2 3.844e-40 3.850e-40 -39.415 -39.415 0.001 (0) +O(0) 5.615e-14 + O2 2.796e-14 2.801e-14 -13.553 -13.553 0.001 (0) + O[18O] 1.116e-16 1.118e-16 -15.952 -15.952 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.618 -125.618 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.624 -125.623 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) @@ -7489,7 +7485,7 @@ O(0) 5.579e-14 H[13C][18O]O[18O]- 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 -136.614 -136.614 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.620 -136.619 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) @@ -7517,9 +7513,9 @@ O(0) 5.579e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.111e-16 - O[18O] 1.109e-16 1.110e-16 -15.955 -15.954 0.001 (0) - [18O]2 1.106e-19 1.108e-19 -18.956 -18.956 0.001 (0) +[18O](0) 1.118e-16 + O[18O] 1.116e-16 1.118e-16 -15.952 -15.952 0.001 (0) + [18O]2 1.113e-19 1.115e-19 -18.953 -18.953 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -7530,10 +7526,10 @@ O(0) 5.579e-14 [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) -133.75 -136.61 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -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) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -16.66 -18.95 -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] @@ -7547,14 +7543,14 @@ O(0) 5.579e-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) -120.80 -123.66 -2.86 CH4 + CH4(g) -120.81 -123.67 -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) -36.26 -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) -10.66 -13.56 -2.89 O2 - O[18O](g) -13.36 -16.26 -2.89 O[18O] + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] ------------------ @@ -7659,12 +7655,12 @@ 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 -2.248e-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 -6.1062e-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 -1.6257e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5122e-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 @@ -7684,16 +7680,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.136 Adjusted to redox equilibrium + pe = 11.150 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -2.725e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7706,7 +7702,7 @@ 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 -123.597 -123.596 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.708 -123.707 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) @@ -7735,13 +7731,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.008e-40 - H2 4.004e-40 4.011e-40 -39.397 -39.397 0.001 (0) -O(0) 5.174e-14 - O2 2.577e-14 2.581e-14 -13.589 -13.588 0.001 (0) - O[18O] 1.028e-16 1.030e-16 -15.988 -15.987 0.001 (0) +H(0) 7.512e-40 + H2 3.756e-40 3.762e-40 -39.425 -39.425 0.001 (0) +O(0) 5.880e-14 + O2 2.928e-14 2.933e-14 -13.533 -13.533 0.001 (0) + O[18O] 1.169e-16 1.170e-16 -15.932 -15.932 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.553 -125.552 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.664 -125.663 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) @@ -7761,7 +7757,7 @@ O(0) 5.174e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.585 -136.584 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.696 -136.695 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) @@ -7789,23 +7785,23 @@ O(0) 5.174e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.030e-16 - O[18O] 1.028e-16 1.030e-16 -15.988 -15.987 0.001 (0) - [18O]2 1.026e-19 1.027e-19 -18.989 -18.988 0.001 (0) +[18O](0) 1.171e-16 + O[18O] 1.169e-16 1.170e-16 -15.932 -15.932 0.001 (0) + [18O]2 1.166e-19 1.168e-19 -18.933 -18.933 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) -122.69 -125.55 -2.86 [13C]H4 + [13C]H4(g) -122.80 -125.66 -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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]H4(g) -133.83 -136.69 -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) -16.70 -18.99 -2.29 [18O]2 + [18O]2(g) -16.64 -18.93 -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] @@ -7819,14 +7815,14 @@ O(0) 5.174e-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) -120.74 -123.60 -2.86 CH4 + CH4(g) -120.85 -123.71 -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) -36.25 -39.40 -3.15 H2 + H2(g) -36.27 -39.42 -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) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -10.64 -13.53 -2.89 O2 + O[18O](g) -13.34 -16.23 -2.89 O[18O] ------------------ @@ -7931,12 +7927,12 @@ 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 -2.2491e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2627e-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 -1.7687e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -7956,16 +7952,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.120 Adjusted to redox equilibrium + pe = 11.153 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Electrical balance (eq) = -2.722e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 53 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7978,7 +7974,7 @@ 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 -123.472 -123.471 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.737 -123.736 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) @@ -8007,13 +8003,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.607e-40 - H2 4.304e-40 4.311e-40 -39.366 -39.365 0.001 (0) -O(0) 4.479e-14 - O2 2.231e-14 2.234e-14 -13.652 -13.651 0.001 (0) - O[18O] 8.901e-17 8.916e-17 -16.051 -16.050 0.001 (0) +H(0) 7.388e-40 + H2 3.694e-40 3.700e-40 -39.433 -39.432 0.001 (0) +O(0) 6.080e-14 + O2 3.028e-14 3.033e-14 -13.519 -13.518 0.001 (0) + O[18O] 1.208e-16 1.210e-16 -15.918 -15.917 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.428 -125.427 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.693 -125.692 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) @@ -8033,7 +8029,7 @@ O(0) 4.479e-14 H[13C][18O]O[18O]- 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 -136.495 -136.494 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.760 -136.760 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) @@ -8061,23 +8057,23 @@ O(0) 4.479e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.919e-17 - O[18O] 8.901e-17 8.916e-17 -16.051 -16.050 0.001 (0) - [18O]2 8.879e-20 8.894e-20 -19.052 -19.051 0.001 (0) +[18O](0) 1.211e-16 + O[18O] 1.208e-16 1.210e-16 -15.918 -15.917 0.001 (0) + [18O]2 1.205e-19 1.207e-19 -18.919 -18.918 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) -122.57 -125.43 -2.86 [13C]H4 + [13C]H4(g) -122.83 -125.69 -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) -133.63 -136.49 -2.86 [14C]H4 + [14C]H4(g) -133.90 -136.76 -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) -16.76 -19.05 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -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] @@ -8091,14 +8087,14 @@ O(0) 4.479e-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) -120.61 -123.47 -2.86 CH4 + CH4(g) -120.88 -123.74 -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) -36.28 -39.43 -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) -10.76 -13.65 -2.89 O2 - O[18O](g) -13.46 -16.35 -2.89 O[18O] + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] ------------------ @@ -8203,12 +8199,12 @@ 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 -2.2519e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-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 -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 -1.4712e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6253e-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 @@ -8228,16 +8224,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.098 Adjusted to redox equilibrium + pe = 11.136 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -2.725e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8250,7 +8246,7 @@ 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 -123.297 -123.296 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.602 -123.601 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) @@ -8279,13 +8275,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.518e-40 - H2 4.759e-40 4.767e-40 -39.322 -39.322 0.001 (0) -O(0) 3.663e-14 - O2 1.824e-14 1.827e-14 -13.739 -13.738 0.001 (0) - O[18O] 7.278e-17 7.290e-17 -16.138 -16.137 0.001 (0) +H(0) 7.986e-40 + H2 3.993e-40 4.000e-40 -39.399 -39.398 0.001 (0) +O(0) 5.203e-14 + O2 2.591e-14 2.596e-14 -13.586 -13.586 0.001 (0) + O[18O] 1.034e-16 1.036e-16 -15.985 -15.985 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.253 -125.252 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.558 -125.557 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) @@ -8305,7 +8301,7 @@ O(0) 3.663e-14 H[13C][18O]O[18O]- 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 -136.356 -136.355 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.661 -136.660 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) @@ -8333,23 +8329,23 @@ O(0) 3.663e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.293e-17 - O[18O] 7.278e-17 7.290e-17 -16.138 -16.137 0.001 (0) - [18O]2 7.261e-20 7.273e-20 -19.139 -19.138 0.001 (0) +[18O](0) 1.036e-16 + O[18O] 1.034e-16 1.036e-16 -15.985 -15.985 0.001 (0) + [18O]2 1.032e-19 1.033e-19 -18.987 -18.986 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) -122.39 -125.25 -2.86 [13C]H4 + [13C]H4(g) -122.70 -125.56 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -133.50 -136.36 -2.86 [14C]H4 + [14C]H4(g) -133.80 -136.66 -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) -16.85 -19.14 -2.29 [18O]2 + [18O]2(g) -16.70 -18.99 -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] @@ -8363,14 +8359,14 @@ O(0) 3.663e-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) -120.44 -123.30 -2.86 CH4 + CH4(g) -120.74 -123.60 -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) -36.17 -39.32 -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) -10.85 -13.74 -2.89 O2 - O[18O](g) -13.55 -16.44 -2.89 O[18O] + O2(g) -10.69 -13.59 -2.89 O2 + O[18O](g) -13.39 -16.29 -2.89 O[18O] ------------------ @@ -8475,12 +8471,12 @@ 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 -2.2534e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2597e-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 -1.6563e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7367e-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 @@ -8500,16 +8496,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.101 Adjusted to redox equilibrium + pe = 11.138 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -2.730e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8522,7 +8518,7 @@ 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 -123.321 -123.321 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.613 -123.612 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) @@ -8551,13 +8547,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.386e-40 - H2 4.693e-40 4.700e-40 -39.329 -39.328 0.001 (0) -O(0) 3.767e-14 - O2 1.876e-14 1.879e-14 -13.727 -13.726 0.001 (0) - O[18O] 7.486e-17 7.498e-17 -16.126 -16.125 0.001 (0) +H(0) 7.936e-40 + H2 3.968e-40 3.974e-40 -39.401 -39.401 0.001 (0) +O(0) 5.269e-14 + O2 2.624e-14 2.628e-14 -13.581 -13.580 0.001 (0) + O[18O] 1.047e-16 1.049e-16 -15.980 -15.979 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.277 -125.276 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.569 -125.568 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) @@ -8577,7 +8573,7 @@ O(0) 3.767e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.416 -136.415 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.707 -136.707 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) @@ -8605,23 +8601,23 @@ O(0) 3.767e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.501e-17 - O[18O] 7.486e-17 7.498e-17 -16.126 -16.125 0.001 (0) - [18O]2 7.468e-20 7.480e-20 -19.127 -19.126 0.001 (0) +[18O](0) 1.049e-16 + O[18O] 1.047e-16 1.049e-16 -15.980 -15.979 0.001 (0) + [18O]2 1.045e-19 1.046e-19 -18.981 -18.980 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) -122.42 -125.28 -2.86 [13C]H4 + [13C]H4(g) -122.71 -125.57 -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) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.56 -136.42 -2.86 [14C]H4 + [14C]H4(g) -133.85 -136.71 -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) -16.84 -19.13 -2.29 [18O]2 + [18O]2(g) -16.69 -18.98 -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] @@ -8635,14 +8631,14 @@ O(0) 3.767e-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) -120.46 -123.32 -2.86 CH4 + CH4(g) -120.75 -123.61 -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) -36.18 -39.33 -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) -10.83 -13.73 -2.89 O2 - O[18O](g) -13.53 -16.43 -2.89 O[18O] + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] ------------------ @@ -8747,12 +8743,12 @@ 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 -2.2562e-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 -2.4425e-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 -1.6687e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7339e-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 @@ -8772,16 +8768,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.155 Adjusted to redox equilibrium + pe = 11.168 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -2.734e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8794,7 +8790,7 @@ 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 -123.752 -123.751 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.852 -123.852 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) @@ -8823,13 +8819,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.325e-40 - H2 3.663e-40 3.669e-40 -39.436 -39.435 0.001 (0) -O(0) 6.184e-14 - O2 3.080e-14 3.085e-14 -13.511 -13.511 0.001 (0) - O[18O] 1.229e-16 1.231e-16 -15.910 -15.910 0.001 (0) +H(0) 6.913e-40 + H2 3.457e-40 3.462e-40 -39.461 -39.461 0.001 (0) +O(0) 6.943e-14 + O2 3.458e-14 3.464e-14 -13.461 -13.460 0.001 (0) + O[18O] 1.380e-16 1.382e-16 -15.860 -15.859 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.708 -125.707 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.808 -125.808 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) @@ -8849,7 +8845,7 @@ O(0) 6.184e-14 H[13C][18O]O[18O]- 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 -136.882 -136.881 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.983 -136.982 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) @@ -8877,23 +8873,23 @@ O(0) 6.184e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.231e-16 - O[18O] 1.229e-16 1.231e-16 -15.910 -15.910 0.001 (0) - [18O]2 1.226e-19 1.228e-19 -18.912 -18.911 0.001 (0) +[18O](0) 1.383e-16 + O[18O] 1.380e-16 1.382e-16 -15.860 -15.859 0.001 (0) + [18O]2 1.377e-19 1.379e-19 -18.861 -18.861 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) -122.85 -125.71 -2.86 [13C]H4 + [13C]H4(g) -122.95 -125.81 -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) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -134.12 -136.98 -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) -16.62 -18.91 -2.29 [18O]2 + [18O]2(g) -16.57 -18.86 -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] @@ -8907,14 +8903,14 @@ O(0) 6.184e-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) -120.89 -123.75 -2.86 CH4 + CH4(g) -120.99 -123.85 -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) -36.29 -39.44 -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) -10.62 -13.51 -2.89 O2 - O[18O](g) -13.32 -16.21 -2.89 O[18O] + O2(g) -10.57 -13.46 -2.89 O2 + O[18O](g) -13.27 -16.16 -2.89 O[18O] ------------------ @@ -9019,12 +9015,12 @@ 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 -2.2595e-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 -4.996e-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 -1.7396e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6757e-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 @@ -9044,16 +9040,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.173 Adjusted to redox equilibrium + pe = 11.195 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -2.722e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9066,7 +9062,7 @@ 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 -123.898 -123.898 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.073 -124.073 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) @@ -9095,13 +9091,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.733e-40 - H2 3.366e-40 3.372e-40 -39.473 -39.472 0.001 (0) -O(0) 7.320e-14 - O2 3.646e-14 3.652e-14 -13.438 -13.438 0.001 (0) - O[18O] 1.455e-16 1.457e-16 -15.837 -15.837 0.001 (0) +H(0) 6.087e-40 + H2 3.044e-40 3.049e-40 -39.517 -39.516 0.001 (0) +O(0) 8.955e-14 + O2 4.459e-14 4.467e-14 -13.351 -13.350 0.001 (0) + O[18O] 1.780e-16 1.782e-16 -15.750 -15.749 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.854 -125.853 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.029 -126.028 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) @@ -9121,7 +9117,7 @@ O(0) 7.320e-14 H[13C][18O]O[18O]- 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 -137.064 -137.063 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.239 -137.238 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) @@ -9149,23 +9145,23 @@ O(0) 7.320e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.458e-16 - O[18O] 1.455e-16 1.457e-16 -15.837 -15.837 0.001 (0) - [18O]2 1.451e-19 1.454e-19 -18.838 -18.838 0.001 (0) +[18O](0) 1.783e-16 + O[18O] 1.780e-16 1.782e-16 -15.750 -15.749 0.001 (0) + [18O]2 1.775e-19 1.778e-19 -18.751 -18.750 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) -122.99 -125.85 -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) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -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) -16.55 -18.84 -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] @@ -9179,14 +9175,14 @@ O(0) 7.320e-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) -121.04 -123.90 -2.86 CH4 + CH4(g) -121.21 -124.07 -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) -36.37 -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) -10.55 -13.44 -2.89 O2 - O[18O](g) -13.25 -16.14 -2.89 O[18O] + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] ------------------ @@ -9291,12 +9287,12 @@ 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 -2.231e-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 -4.996e-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 -1.7315e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6634e-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 @@ -9316,16 +9312,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.115 Adjusted to redox equilibrium + pe = 11.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Electrical balance (eq) = -2.702e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9338,7 +9334,7 @@ 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 -123.432 -123.431 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.918 -123.917 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) @@ -9367,13 +9363,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.806e-40 - H2 4.403e-40 4.410e-40 -39.356 -39.356 0.001 (0) -O(0) 4.279e-14 - O2 2.131e-14 2.134e-14 -13.671 -13.671 0.001 (0) - O[18O] 8.503e-17 8.517e-17 -16.070 -16.070 0.001 (0) +H(0) 6.659e-40 + H2 3.329e-40 3.335e-40 -39.478 -39.477 0.001 (0) +O(0) 7.484e-14 + O2 3.727e-14 3.733e-14 -13.429 -13.428 0.001 (0) + O[18O] 1.487e-16 1.490e-16 -15.828 -15.827 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.388 -125.387 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.873 -125.873 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) @@ -9393,7 +9389,7 @@ O(0) 4.279e-14 H[13C][18O]O[18O]- 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 -136.633 -136.633 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.119 -137.118 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) @@ -9421,23 +9417,23 @@ O(0) 4.279e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.520e-17 - O[18O] 8.503e-17 8.517e-17 -16.070 -16.070 0.001 (0) - [18O]2 8.483e-20 8.497e-20 -19.071 -19.071 0.001 (0) +[18O](0) 1.490e-16 + O[18O] 1.487e-16 1.490e-16 -15.828 -15.827 0.001 (0) + [18O]2 1.484e-19 1.486e-19 -18.829 -18.828 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) -122.53 -125.39 -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) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -134.26 -137.12 -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) -16.78 -19.07 -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] @@ -9451,14 +9447,14 @@ O(0) 4.279e-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) -120.57 -123.43 -2.86 CH4 + CH4(g) -121.06 -123.92 -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) -36.21 -39.36 -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) -10.78 -13.67 -2.89 O2 - O[18O](g) -13.48 -16.37 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] ------------------ @@ -9537,7 +9533,7 @@ Calcite 5.00e-04 R(18O) 1.99519e-03 -4.9914 permil R(13C) 1.11529e-02 -2.4426 permil - R(14C) 5.87668e-14 4.9977 pmc + R(14C) 5.87669e-14 4.9977 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 @@ -9563,12 +9559,12 @@ 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 -2.2695e-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 -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 -1.7633e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8952e-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 @@ -9588,16 +9584,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.086 Adjusted to redox equilibrium + pe = 11.152 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 42 + Electrical balance (eq) = -2.719e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9610,7 +9606,7 @@ 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 -123.202 -123.201 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.731 -123.730 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) @@ -9639,13 +9635,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.005e-39 - H2 5.026e-40 5.035e-40 -39.299 -39.298 0.001 (0) -O(0) 3.284e-14 - O2 1.635e-14 1.638e-14 -13.786 -13.786 0.001 (0) - O[18O] 6.525e-17 6.536e-17 -16.185 -16.185 0.001 (0) +H(0) 7.413e-40 + H2 3.706e-40 3.712e-40 -39.431 -39.430 0.001 (0) +O(0) 6.039e-14 + O2 3.008e-14 3.013e-14 -13.522 -13.521 0.001 (0) + O[18O] 1.200e-16 1.202e-16 -15.921 -15.920 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.158 -125.157 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.687 -125.686 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) @@ -9665,7 +9661,7 @@ O(0) 3.284e-14 H[13C][18O]O[18O]- 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 -136.439 -136.438 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.968 -136.968 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) @@ -9693,23 +9689,23 @@ O(0) 3.284e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 6.538e-17 - O[18O] 6.525e-17 6.536e-17 -16.185 -16.185 0.001 (0) - [18O]2 6.510e-20 6.520e-20 -19.186 -19.186 0.001 (0) +[18O](0) 1.203e-16 + O[18O] 1.200e-16 1.202e-16 -15.921 -15.920 0.001 (0) + [18O]2 1.197e-19 1.199e-19 -18.922 -18.921 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) -122.30 -125.16 -2.86 [13C]H4 + [13C]H4(g) -122.83 -125.69 -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) -133.58 -136.44 -2.86 [14C]H4 + [14C]H4(g) -134.11 -136.97 -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) -16.90 -19.19 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -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] @@ -9723,14 +9719,14 @@ O(0) 3.284e-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) -120.34 -123.20 -2.86 CH4 + CH4(g) -120.87 -123.73 -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) -36.15 -39.30 -3.15 H2 + H2(g) -36.28 -39.43 -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) -10.89 -13.79 -2.89 O2 - O[18O](g) -13.59 -16.49 -2.89 O[18O] + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] ------------------ @@ -9835,12 +9831,12 @@ 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 -2.2766e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2621e-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 -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 -1.6589e-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 @@ -9860,16 +9856,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.126 Adjusted to redox equilibrium + pe = 11.139 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.718e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9882,7 +9878,7 @@ 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 -123.524 -123.523 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.622 -123.621 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) @@ -9911,13 +9907,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.353e-40 - H2 4.177e-40 4.183e-40 -39.379 -39.378 0.001 (0) -O(0) 4.756e-14 - O2 2.368e-14 2.372e-14 -13.626 -13.625 0.001 (0) - O[18O] 9.451e-17 9.466e-17 -16.025 -16.024 0.001 (0) +H(0) 7.893e-40 + H2 3.946e-40 3.953e-40 -39.404 -39.403 0.001 (0) +O(0) 5.327e-14 + O2 2.653e-14 2.657e-14 -13.576 -13.576 0.001 (0) + O[18O] 1.059e-16 1.060e-16 -15.975 -15.975 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.479 -125.479 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.578 -125.577 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) @@ -9937,7 +9933,7 @@ O(0) 4.756e-14 H[13C][18O]O[18O]- 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 -136.796 -136.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.895 -136.894 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) @@ -9965,23 +9961,23 @@ O(0) 4.756e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.470e-17 - O[18O] 9.451e-17 9.466e-17 -16.025 -16.024 0.001 (0) - [18O]2 9.428e-20 9.444e-20 -19.026 -19.025 0.001 (0) +[18O](0) 1.061e-16 + O[18O] 1.059e-16 1.060e-16 -15.975 -15.975 0.001 (0) + [18O]2 1.056e-19 1.058e-19 -18.976 -18.976 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) -122.62 -125.48 -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) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -133.94 -136.80 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -16.69 -18.98 -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] @@ -9995,14 +9991,14 @@ O(0) 4.756e-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) -120.66 -123.52 -2.86 CH4 + CH4(g) -120.76 -123.62 -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) -36.23 -39.38 -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) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] + O2(g) -10.68 -13.58 -2.89 O2 + O[18O](g) -13.38 -16.28 -2.89 O[18O] ------------------ @@ -10107,12 +10103,12 @@ 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 -2.2521e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2528e-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 -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 -1.7596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7356e-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 @@ -10132,16 +10128,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.124 Adjusted to redox equilibrium + pe = 11.101 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 45 + Electrical balance (eq) = -2.726e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10154,7 +10150,7 @@ 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 -123.502 -123.502 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.319 -123.318 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) @@ -10183,13 +10179,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.457e-40 - H2 4.228e-40 4.235e-40 -39.374 -39.373 0.001 (0) -O(0) 4.640e-14 - O2 2.311e-14 2.315e-14 -13.636 -13.636 0.001 (0) - O[18O] 9.221e-17 9.236e-17 -16.035 -16.035 0.001 (0) +H(0) 9.398e-40 + H2 4.699e-40 4.707e-40 -39.328 -39.327 0.001 (0) +O(0) 3.757e-14 + O2 1.871e-14 1.874e-14 -13.728 -13.727 0.001 (0) + O[18O] 7.466e-17 7.478e-17 -16.127 -16.126 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.458 -125.457 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.275 -125.274 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) @@ -10209,7 +10205,7 @@ O(0) 4.640e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.811 -136.810 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.627 -136.627 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) @@ -10237,23 +10233,23 @@ O(0) 4.640e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.240e-17 - O[18O] 9.221e-17 9.236e-17 -16.035 -16.035 0.001 (0) - [18O]2 9.199e-20 9.214e-20 -19.036 -19.036 0.001 (0) +[18O](0) 7.481e-17 + O[18O] 7.466e-17 7.478e-17 -16.127 -16.126 0.001 (0) + [18O]2 7.448e-20 7.460e-20 -19.128 -19.127 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) -122.60 -125.46 -2.86 [13C]H4 + [13C]H4(g) -122.41 -125.27 -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) -133.95 -136.81 -2.86 [14C]H4 + [14C]H4(g) -133.77 -136.63 -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) -16.75 -19.04 -2.29 [18O]2 + [18O]2(g) -16.84 -19.13 -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] @@ -10267,14 +10263,14 @@ O(0) 4.640e-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) -120.64 -123.50 -2.86 CH4 + CH4(g) -120.46 -123.32 -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) -36.22 -39.37 -3.15 H2 + H2(g) -36.18 -39.33 -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) -10.74 -13.64 -2.89 O2 - O[18O](g) -13.44 -16.34 -2.89 O[18O] + O2(g) -10.83 -13.73 -2.89 O2 + O[18O](g) -13.53 -16.43 -2.89 O[18O] ------------------ @@ -10379,12 +10375,12 @@ 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 -2.2619e-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 -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 -1.8284e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7335e-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 @@ -10404,15 +10400,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.118 Adjusted to redox equilibrium + pe = 11.125 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -2.736e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10426,7 +10422,7 @@ 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 -123.452 -123.452 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.512 -123.511 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) @@ -10455,13 +10451,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.703e-40 - H2 4.351e-40 4.359e-40 -39.361 -39.361 0.001 (0) -O(0) 4.381e-14 - O2 2.182e-14 2.185e-14 -13.661 -13.660 0.001 (0) - O[18O] 8.707e-17 8.721e-17 -16.060 -16.059 0.001 (0) +H(0) 8.409e-40 + H2 4.204e-40 4.211e-40 -39.376 -39.376 0.001 (0) +O(0) 4.693e-14 + O2 2.337e-14 2.341e-14 -13.631 -13.631 0.001 (0) + O[18O] 9.326e-17 9.341e-17 -16.030 -16.030 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.408 -125.407 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.468 -125.467 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) @@ -10481,7 +10477,7 @@ O(0) 4.381e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.796 -136.796 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.856 -136.855 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) @@ -10509,23 +10505,23 @@ O(0) 4.381e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.724e-17 - O[18O] 8.707e-17 8.721e-17 -16.060 -16.059 0.001 (0) - [18O]2 8.686e-20 8.700e-20 -19.061 -19.060 0.001 (0) +[18O](0) 9.345e-17 + O[18O] 9.326e-17 9.341e-17 -16.030 -16.030 0.001 (0) + [18O]2 9.304e-20 9.319e-20 -19.031 -19.031 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) -122.55 -125.41 -2.86 [13C]H4 + [13C]H4(g) -122.61 -125.47 -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) -133.94 -136.80 -2.86 [14C]H4 + [14C]H4(g) -134.00 -136.86 -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) -16.77 -19.06 -2.29 [18O]2 + [18O]2(g) -16.74 -19.03 -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] @@ -10539,14 +10535,14 @@ O(0) 4.381e-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) -120.59 -123.45 -2.86 CH4 + CH4(g) -120.65 -123.51 -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) -36.21 -39.36 -3.15 H2 + H2(g) -36.23 -39.38 -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) -10.77 -13.66 -2.89 O2 - O[18O](g) -13.47 -16.36 -2.89 O[18O] + O2(g) -10.74 -13.63 -2.89 O2 + O[18O](g) -13.44 -16.33 -2.89 O[18O] ------------------ @@ -10651,12 +10647,12 @@ 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 -2.2398e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2664e-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 -7.6605e-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 -1.6677e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6843e-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 @@ -10676,16 +10672,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.099 Adjusted to redox equilibrium + pe = 11.125 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -2.728e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10698,7 +10694,7 @@ 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 -123.300 -123.300 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.508 -123.507 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) @@ -10727,13 +10723,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.499e-40 - H2 4.749e-40 4.757e-40 -39.323 -39.323 0.001 (0) -O(0) 3.678e-14 - O2 1.832e-14 1.835e-14 -13.737 -13.736 0.001 (0) - O[18O] 7.308e-17 7.320e-17 -16.136 -16.135 0.001 (0) +H(0) 8.430e-40 + H2 4.215e-40 4.222e-40 -39.375 -39.374 0.001 (0) +O(0) 4.670e-14 + O2 2.325e-14 2.329e-14 -13.633 -13.633 0.001 (0) + O[18O] 9.280e-17 9.295e-17 -16.032 -16.032 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.256 -125.255 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.463 -125.463 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) @@ -10753,7 +10749,7 @@ O(0) 3.678e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.680 -136.679 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.887 -136.887 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) @@ -10781,23 +10777,23 @@ O(0) 3.678e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.323e-17 - O[18O] 7.308e-17 7.320e-17 -16.136 -16.135 0.001 (0) - [18O]2 7.291e-20 7.303e-20 -19.137 -19.137 0.001 (0) +[18O](0) 9.298e-17 + O[18O] 9.280e-17 9.295e-17 -16.032 -16.032 0.001 (0) + [18O]2 9.257e-20 9.273e-20 -19.034 -19.033 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) -122.40 -125.26 -2.86 [13C]H4 + [13C]H4(g) -122.60 -125.46 -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) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -16.85 -19.14 -2.29 [18O]2 + [18O]2(g) -16.74 -19.03 -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] @@ -10811,14 +10807,14 @@ O(0) 3.678e-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) -120.44 -123.30 -2.86 CH4 + CH4(g) -120.65 -123.51 -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) -36.22 -39.37 -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) -10.84 -13.74 -2.89 O2 - O[18O](g) -13.54 -16.44 -2.89 O[18O] + O2(g) -10.74 -13.63 -2.89 O2 + O[18O](g) -13.44 -16.33 -2.89 O[18O] ------------------ @@ -10923,12 +10919,12 @@ 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 -2.2543e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2664e-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 -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 -1.5817e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7959e-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 @@ -10948,16 +10944,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.032 Adjusted to redox equilibrium + pe = 11.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Electrical balance (eq) = -2.727e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10970,7 +10966,7 @@ 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 -122.767 -122.766 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.834 -123.834 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) @@ -10999,13 +10995,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.291e-39 - H2 6.457e-40 6.467e-40 -39.190 -39.189 0.001 (0) -O(0) 1.990e-14 - O2 9.910e-15 9.926e-15 -14.004 -14.003 0.001 (0) - O[18O] 3.954e-17 3.961e-17 -16.403 -16.402 0.001 (0) +H(0) 6.985e-40 + H2 3.492e-40 3.498e-40 -39.457 -39.456 0.001 (0) +O(0) 6.802e-14 + O2 3.387e-14 3.393e-14 -13.470 -13.469 0.001 (0) + O[18O] 1.352e-16 1.354e-16 -15.869 -15.868 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.722 -124.722 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.790 -125.789 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) @@ -11025,7 +11021,7 @@ O(0) 1.990e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.182 -136.181 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.250 -137.249 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) @@ -11053,23 +11049,23 @@ O(0) 1.990e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.962e-17 - O[18O] 3.954e-17 3.961e-17 -16.403 -16.402 0.001 (0) - [18O]2 3.945e-20 3.951e-20 -19.404 -19.403 0.001 (0) +[18O](0) 1.354e-16 + O[18O] 1.352e-16 1.354e-16 -15.869 -15.868 0.001 (0) + [18O]2 1.348e-19 1.351e-19 -18.870 -18.869 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) -121.86 -124.72 -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) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.32 -136.18 -2.86 [14C]H4 + [14C]H4(g) -134.39 -137.25 -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) -17.11 -19.40 -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] @@ -11083,14 +11079,14 @@ O(0) 1.990e-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) -119.91 -122.77 -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) -36.04 -39.19 -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) -11.11 -14.00 -2.89 O2 - O[18O](g) -13.81 -16.70 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] ------------------ @@ -11195,12 +11191,12 @@ 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 -2.2697e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-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 -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 -1.6394e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7102e-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 @@ -11220,16 +11216,16 @@ 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 = 11.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -2.726e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11242,7 +11238,7 @@ 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 -123.539 -123.539 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.808 -123.808 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) @@ -11271,13 +11267,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.278e-40 - H2 4.139e-40 4.146e-40 -39.383 -39.382 0.001 (0) -O(0) 4.842e-14 - O2 2.411e-14 2.415e-14 -13.618 -13.617 0.001 (0) - O[18O] 9.623e-17 9.639e-17 -16.017 -16.016 0.001 (0) +H(0) 7.090e-40 + H2 3.545e-40 3.551e-40 -39.450 -39.450 0.001 (0) +O(0) 6.601e-14 + O2 3.287e-14 3.293e-14 -13.483 -13.482 0.001 (0) + O[18O] 1.312e-16 1.314e-16 -15.882 -15.881 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.495 -125.494 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.764 -125.763 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) @@ -11297,7 +11293,7 @@ O(0) 4.842e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.990 -136.989 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.259 -137.259 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) @@ -11325,23 +11321,23 @@ O(0) 4.842e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.642e-17 - O[18O] 9.623e-17 9.639e-17 -16.017 -16.016 0.001 (0) - [18O]2 9.600e-20 9.615e-20 -19.018 -19.017 0.001 (0) +[18O](0) 1.314e-16 + O[18O] 1.312e-16 1.314e-16 -15.882 -15.881 0.001 (0) + [18O]2 1.309e-19 1.311e-19 -18.883 -18.882 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) -122.90 -125.76 -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) -134.13 -136.99 -2.86 [14C]H4 + [14C]H4(g) -134.40 -137.26 -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) -16.73 -19.02 -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] @@ -11355,14 +11351,14 @@ O(0) 4.842e-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) -120.68 -123.54 -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) -36.23 -39.38 -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) -10.72 -13.62 -2.89 O2 - O[18O](g) -13.42 -16.32 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] ------------------ @@ -11456,7 +11452,7 @@ Calcite 5.00e-04 R(13C) CO3-2 1.11585e-02 -1.9392 permil R(14C) CO3-2 3.30931e-14 2.8143 pmc R(18O) Calcite 2.05263e-03 23.654 permil - R(13C) Calcite 1.11967e-02 1.4749 permil + R(13C) Calcite 1.11967e-02 1.4748 permil R(14C) Calcite 3.33199e-14 2.8336 pmc --------------------------------Isotope Alphas--------------------------------- @@ -11467,12 +11463,12 @@ 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 -2.2241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-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 -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 -1.7893e-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 @@ -11492,16 +11488,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.122 Adjusted to redox equilibrium + pe = 11.111 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Electrical balance (eq) = -8.830e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11514,7 +11510,7 @@ 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 -123.485 -123.484 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.403 -123.402 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) @@ -11543,13 +11539,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.543e-40 - H2 4.271e-40 4.279e-40 -39.369 -39.369 0.001 (0) -O(0) 4.547e-14 - O2 2.264e-14 2.268e-14 -13.645 -13.644 0.001 (0) - O[18O] 9.036e-17 9.050e-17 -16.044 -16.043 0.001 (0) +H(0) 8.954e-40 + H2 4.477e-40 4.484e-40 -39.349 -39.348 0.001 (0) +O(0) 4.139e-14 + O2 2.061e-14 2.065e-14 -13.686 -13.685 0.001 (0) + O[18O] 8.225e-17 8.239e-17 -16.085 -16.084 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.440 -125.439 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.359 -125.358 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) @@ -11569,7 +11565,7 @@ O(0) 4.547e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.971 -136.970 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.890 -136.889 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) @@ -11597,23 +11593,23 @@ O(0) 4.547e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.054e-17 - O[18O] 9.036e-17 9.050e-17 -16.044 -16.043 0.001 (0) - [18O]2 9.014e-20 9.029e-20 -19.045 -19.044 0.001 (0) +[18O](0) 8.242e-17 + O[18O] 8.225e-17 8.239e-17 -16.085 -16.084 0.001 (0) + [18O]2 8.205e-20 8.219e-20 -19.086 -19.085 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) -122.50 -125.36 -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) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -16.75 -19.04 -2.29 [18O]2 + [18O]2(g) -16.79 -19.09 -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] @@ -11627,14 +11623,14 @@ O(0) 4.547e-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) -120.54 -123.40 -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) -36.22 -39.37 -3.15 H2 + H2(g) -36.20 -39.35 -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) -10.79 -13.69 -2.89 O2 + O[18O](g) -13.49 -16.39 -2.89 O[18O] ------------------ @@ -11739,12 +11735,12 @@ 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 -2.2445e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-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 2.2204e-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 -1.7802e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6722e-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 @@ -11764,16 +11760,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.114 Adjusted to redox equilibrium + pe = 11.152 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 38 + Electrical balance (eq) = -9.044e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11786,7 +11782,7 @@ 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 -123.426 -123.425 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.729 -123.728 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) @@ -11815,13 +11811,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.835e-40 - H2 4.418e-40 4.425e-40 -39.355 -39.354 0.001 (0) -O(0) 4.251e-14 - O2 2.117e-14 2.120e-14 -13.674 -13.674 0.001 (0) - O[18O] 8.447e-17 8.461e-17 -16.073 -16.073 0.001 (0) +H(0) 7.422e-40 + H2 3.711e-40 3.717e-40 -39.431 -39.430 0.001 (0) +O(0) 6.024e-14 + O2 3.000e-14 3.005e-14 -13.523 -13.522 0.001 (0) + O[18O] 1.197e-16 1.199e-16 -15.922 -15.921 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.382 -125.381 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.684 -125.684 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) @@ -11841,7 +11837,7 @@ O(0) 4.251e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.948 -136.948 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.251 -137.250 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) @@ -11869,23 +11865,23 @@ O(0) 4.251e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.464e-17 - O[18O] 8.447e-17 8.461e-17 -16.073 -16.073 0.001 (0) - [18O]2 8.427e-20 8.441e-20 -19.074 -19.074 0.001 (0) +[18O](0) 1.199e-16 + O[18O] 1.197e-16 1.199e-16 -15.922 -15.921 0.001 (0) + [18O]2 1.194e-19 1.196e-19 -18.923 -18.922 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) -122.52 -125.38 -2.86 [13C]H4 + [13C]H4(g) -122.82 -125.68 -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) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -134.39 -137.25 -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) -16.78 -19.07 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -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] @@ -11899,14 +11895,14 @@ O(0) 4.251e-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) -120.57 -123.43 -2.86 CH4 + CH4(g) -120.87 -123.73 -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) -36.20 -39.35 -3.15 H2 + H2(g) -36.28 -39.43 -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) -10.78 -13.67 -2.89 O2 - O[18O](g) -13.48 -16.37 -2.89 O[18O] + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] ------------------ @@ -12011,12 +12007,12 @@ 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 -2.268e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2662e-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 -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 -1.6841e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.913e-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 @@ -12036,16 +12032,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.162 Adjusted to redox equilibrium + pe = 11.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -9.050e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 61 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12058,7 +12054,7 @@ 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 -123.807 -123.806 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.133 -124.132 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) @@ -12087,13 +12083,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.096e-40 - H2 3.548e-40 3.554e-40 -39.450 -39.449 0.001 (0) -O(0) 6.590e-14 - O2 3.282e-14 3.287e-14 -13.484 -13.483 0.001 (0) - O[18O] 1.310e-16 1.312e-16 -15.883 -15.882 0.001 (0) +H(0) 5.883e-40 + H2 2.941e-40 2.946e-40 -39.531 -39.531 0.001 (0) +O(0) 9.588e-14 + O2 4.775e-14 4.783e-14 -13.321 -13.320 0.001 (0) + O[18O] 1.905e-16 1.908e-16 -15.720 -15.719 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.762 -125.762 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.088 -126.087 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) @@ -12113,7 +12109,7 @@ O(0) 6.590e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.365 -137.364 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.690 -137.690 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) @@ -12141,23 +12137,23 @@ O(0) 6.590e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.312e-16 - O[18O] 1.310e-16 1.312e-16 -15.883 -15.882 0.001 (0) - [18O]2 1.306e-19 1.309e-19 -18.884 -18.883 0.001 (0) +[18O](0) 1.909e-16 + O[18O] 1.905e-16 1.908e-16 -15.720 -15.719 0.001 (0) + [18O]2 1.901e-19 1.904e-19 -18.721 -18.720 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) -122.90 -125.76 -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) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]H4(g) -134.83 -137.69 -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) -16.59 -18.88 -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] @@ -12171,14 +12167,14 @@ O(0) 6.590e-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) -120.95 -123.81 -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) -36.30 -39.45 -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) -10.59 -13.48 -2.89 O2 - O[18O](g) -13.29 -16.18 -2.89 O[18O] + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] ------------------ @@ -12283,12 +12279,12 @@ 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 -2.2607e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.256e-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 -1.7596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7133e-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 @@ -12308,16 +12304,16 @@ 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 = 11.185 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 33 + Electrical balance (eq) = -8.997e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12330,7 +12326,7 @@ 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 -123.902 -123.901 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.993 -123.993 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) @@ -12359,13 +12355,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.719e-40 - H2 3.359e-40 3.365e-40 -39.474 -39.473 0.001 (0) -O(0) 7.351e-14 - O2 3.661e-14 3.667e-14 -13.436 -13.436 0.001 (0) - O[18O] 1.461e-16 1.463e-16 -15.835 -15.835 0.001 (0) +H(0) 6.374e-40 + H2 3.187e-40 3.192e-40 -39.497 -39.496 0.001 (0) +O(0) 8.168e-14 + O2 4.068e-14 4.074e-14 -13.391 -13.390 0.001 (0) + O[18O] 1.623e-16 1.626e-16 -15.790 -15.789 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.857 -125.857 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.949 -125.948 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) @@ -12385,7 +12381,7 @@ O(0) 7.351e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.495 -137.495 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.587 -137.586 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) @@ -12413,23 +12409,23 @@ O(0) 7.351e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.464e-16 - O[18O] 1.461e-16 1.463e-16 -15.835 -15.835 0.001 (0) - [18O]2 1.457e-19 1.460e-19 -18.836 -18.836 0.001 (0) +[18O](0) 1.626e-16 + O[18O] 1.623e-16 1.626e-16 -15.790 -15.789 0.001 (0) + [18O]2 1.619e-19 1.622e-19 -18.791 -18.790 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) -123.09 -125.95 -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) -134.63 -137.49 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -16.55 -18.84 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12443,14 +12439,14 @@ O(0) 7.351e-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) -121.04 -123.90 -2.86 CH4 + CH4(g) -121.13 -123.99 -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) -36.35 -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) -10.54 -13.44 -2.89 O2 - O[18O](g) -13.24 -16.14 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] ------------------ @@ -12555,12 +12551,12 @@ 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 -2.2575e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2493e-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 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 -1.5776e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.663e-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 @@ -12580,16 +12576,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.160 Adjusted to redox equilibrium + pe = 11.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -9.002e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12602,7 +12598,7 @@ 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 -123.794 -123.793 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.894 -123.893 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) @@ -12631,13 +12627,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.150e-40 - H2 3.575e-40 3.581e-40 -39.447 -39.446 0.001 (0) -O(0) 6.490e-14 - O2 3.232e-14 3.238e-14 -13.491 -13.490 0.001 (0) - O[18O] 1.290e-16 1.292e-16 -15.889 -15.889 0.001 (0) +H(0) 6.751e-40 + H2 3.375e-40 3.381e-40 -39.472 -39.471 0.001 (0) +O(0) 7.281e-14 + O2 3.626e-14 3.632e-14 -13.441 -13.440 0.001 (0) + O[18O] 1.447e-16 1.449e-16 -15.840 -15.839 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.749 -125.748 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.849 -125.848 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) @@ -12657,7 +12653,7 @@ O(0) 6.490e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.423 -137.422 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.523 -137.522 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) @@ -12685,23 +12681,23 @@ O(0) 6.490e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.292e-16 - O[18O] 1.290e-16 1.292e-16 -15.889 -15.889 0.001 (0) - [18O]2 1.287e-19 1.289e-19 -18.891 -18.890 0.001 (0) +[18O](0) 1.450e-16 + O[18O] 1.447e-16 1.449e-16 -15.840 -15.839 0.001 (0) + [18O]2 1.443e-19 1.446e-19 -18.841 -18.840 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) -122.89 -125.75 -2.86 [13C]H4 + [13C]H4(g) -122.99 -125.85 -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) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.56 -137.42 -2.86 [14C]H4 + [14C]H4(g) -134.66 -137.52 -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) -16.60 -18.89 -2.29 [18O]2 + [18O]2(g) -16.55 -18.84 -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] @@ -12715,14 +12711,14 @@ O(0) 6.490e-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) -120.93 -123.79 -2.86 CH4 + CH4(g) -121.03 -123.89 -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) -36.30 -39.45 -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) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] ------------------ @@ -12827,12 +12823,12 @@ 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 -2.256e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-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 -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 -1.7437e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.692e-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 @@ -12852,16 +12848,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.168 Adjusted to redox equilibrium + pe = 11.189 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -8.954e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12874,7 +12870,7 @@ 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 -123.854 -123.854 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.021 -124.020 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) @@ -12903,13 +12899,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.905e-40 - H2 3.452e-40 3.458e-40 -39.462 -39.461 0.001 (0) -O(0) 6.960e-14 - O2 3.466e-14 3.472e-14 -13.460 -13.459 0.001 (0) - O[18O] 1.383e-16 1.385e-16 -15.859 -15.858 0.001 (0) +H(0) 6.273e-40 + H2 3.137e-40 3.142e-40 -39.504 -39.503 0.001 (0) +O(0) 8.432e-14 + O2 4.199e-14 4.206e-14 -13.377 -13.376 0.001 (0) + O[18O] 1.676e-16 1.678e-16 -15.776 -15.775 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.810 -125.809 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.977 -125.976 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) @@ -12929,7 +12925,7 @@ O(0) 6.960e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.519 -137.518 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.686 -137.685 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) @@ -12957,23 +12953,23 @@ O(0) 6.960e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.386e-16 - O[18O] 1.383e-16 1.385e-16 -15.859 -15.858 0.001 (0) - [18O]2 1.380e-19 1.382e-19 -18.860 -18.859 0.001 (0) +[18O](0) 1.679e-16 + O[18O] 1.676e-16 1.678e-16 -15.776 -15.775 0.001 (0) + [18O]2 1.672e-19 1.674e-19 -18.777 -18.776 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) -122.95 -125.81 -2.86 [13C]H4 + [13C]H4(g) -123.12 -125.98 -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) -134.66 -137.52 -2.86 [14C]H4 + [14C]H4(g) -134.83 -137.69 -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) -16.57 -18.86 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12987,14 +12983,14 @@ O(0) 6.960e-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) -120.99 -123.85 -2.86 CH4 + CH4(g) -121.16 -124.02 -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) -36.31 -39.46 -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) -10.57 -13.46 -2.89 O2 - O[18O](g) -13.27 -16.16 -2.89 O[18O] + O2(g) -10.48 -13.38 -2.89 O2 + O[18O](g) -13.18 -16.08 -2.89 O[18O] ------------------ @@ -13099,12 +13095,12 @@ 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 -2.2918e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-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 -1.7215e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7345e-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 @@ -13124,16 +13120,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.143 Adjusted to redox equilibrium + pe = 11.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 36 + Electrical balance (eq) = -8.952e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13146,7 +13142,7 @@ 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 -123.654 -123.654 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.018 -124.017 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) @@ -13175,13 +13171,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.748e-40 - H2 3.874e-40 3.881e-40 -39.412 -39.411 0.001 (0) -O(0) 5.527e-14 - O2 2.753e-14 2.757e-14 -13.560 -13.560 0.001 (0) - O[18O] 1.098e-16 1.100e-16 -15.959 -15.959 0.001 (0) +H(0) 6.285e-40 + H2 3.142e-40 3.148e-40 -39.503 -39.502 0.001 (0) +O(0) 8.401e-14 + O2 4.184e-14 4.191e-14 -13.378 -13.378 0.001 (0) + O[18O] 1.669e-16 1.672e-16 -15.777 -15.777 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.610 -125.609 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.973 -125.973 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) @@ -13201,7 +13197,7 @@ O(0) 5.527e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.355 -137.354 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.718 -137.717 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) @@ -13229,23 +13225,23 @@ O(0) 5.527e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.101e-16 - O[18O] 1.098e-16 1.100e-16 -15.959 -15.959 0.001 (0) - [18O]2 1.096e-19 1.098e-19 -18.960 -18.960 0.001 (0) +[18O](0) 1.673e-16 + O[18O] 1.669e-16 1.672e-16 -15.777 -15.777 0.001 (0) + [18O]2 1.665e-19 1.668e-19 -18.778 -18.778 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) -122.75 -125.61 -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) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 + [14C]H4(g) -134.86 -137.72 -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) -16.67 -18.96 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13259,14 +13255,14 @@ O(0) 5.527e-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) -121.16 -124.02 -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) -36.35 -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) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] ------------------ @@ -13371,12 +13367,12 @@ 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 -2.2654e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2473e-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 -4.774e-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 -1.7426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6637e-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 @@ -13396,16 +13392,16 @@ 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 = 11.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Electrical balance (eq) = -8.996e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13418,7 +13414,7 @@ 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 -123.665 -123.664 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.019 -124.018 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) @@ -13447,13 +13443,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.702e-40 - H2 3.851e-40 3.857e-40 -39.414 -39.414 0.001 (0) -O(0) 5.594e-14 - O2 2.786e-14 2.790e-14 -13.555 -13.554 0.001 (0) - O[18O] 1.112e-16 1.113e-16 -15.954 -15.953 0.001 (0) +H(0) 6.281e-40 + H2 3.141e-40 3.146e-40 -39.503 -39.502 0.001 (0) +O(0) 8.411e-14 + O2 4.189e-14 4.196e-14 -13.378 -13.377 0.001 (0) + O[18O] 1.671e-16 1.674e-16 -15.777 -15.776 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.620 -125.619 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.974 -125.974 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) @@ -13473,7 +13469,7 @@ O(0) 5.594e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.401 -137.400 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.755 -137.754 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) @@ -13501,23 +13497,23 @@ O(0) 5.594e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.114e-16 - O[18O] 1.112e-16 1.113e-16 -15.954 -15.953 0.001 (0) - [18O]2 1.109e-19 1.111e-19 -18.955 -18.954 0.001 (0) +[18O](0) 1.675e-16 + O[18O] 1.671e-16 1.674e-16 -15.777 -15.776 0.001 (0) + [18O]2 1.667e-19 1.670e-19 -18.778 -18.777 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) -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) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 + [14C]H4(g) -134.89 -137.75 -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) -16.66 -18.95 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13531,14 +13527,14 @@ O(0) 5.594e-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) -121.16 -124.02 -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) -36.35 -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) -10.66 -13.55 -2.89 O2 - O[18O](g) -13.36 -16.25 -2.89 O[18O] + O2(g) -10.48 -13.38 -2.89 O2 + O[18O](g) -13.18 -16.08 -2.89 O[18O] ------------------ @@ -13643,12 +13639,12 @@ 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 -2.243e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2525e-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 -2.4425e-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 -1.6432e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5327e-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 @@ -13668,16 +13664,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.072 Adjusted to redox equilibrium + pe = 11.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Electrical balance (eq) = -8.956e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13690,7 +13686,7 @@ 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 -123.087 -123.086 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.819 -123.818 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) @@ -13719,13 +13715,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.074e-39 - H2 5.371e-40 5.380e-40 -39.270 -39.269 0.001 (0) -O(0) 2.876e-14 - O2 1.432e-14 1.435e-14 -13.844 -13.843 0.001 (0) - O[18O] 5.715e-17 5.725e-17 -16.243 -16.242 0.001 (0) +H(0) 7.047e-40 + H2 3.524e-40 3.529e-40 -39.453 -39.452 0.001 (0) +O(0) 6.681e-14 + O2 3.327e-14 3.333e-14 -13.478 -13.477 0.001 (0) + O[18O] 1.328e-16 1.330e-16 -15.877 -15.876 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.042 -125.041 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.774 -125.774 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) @@ -13745,7 +13741,7 @@ O(0) 2.876e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.858 -136.858 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.591 -137.590 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) @@ -13773,23 +13769,23 @@ O(0) 2.876e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.727e-17 - O[18O] 5.715e-17 5.725e-17 -16.243 -16.242 0.001 (0) - [18O]2 5.702e-20 5.711e-20 -19.244 -19.243 0.001 (0) +[18O](0) 1.330e-16 + O[18O] 1.328e-16 1.330e-16 -15.877 -15.876 0.001 (0) + [18O]2 1.325e-19 1.327e-19 -18.878 -18.877 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) -122.18 -125.04 -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) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.00 -136.86 -2.86 [14C]H4 + [14C]H4(g) -134.73 -137.59 -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) -16.95 -19.24 -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] @@ -13803,14 +13799,14 @@ O(0) 2.876e-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) -120.23 -123.09 -2.86 CH4 + CH4(g) -120.96 -123.82 -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) -36.12 -39.27 -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) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -10.58 -13.48 -2.89 O2 + O[18O](g) -13.28 -16.18 -2.89 O[18O] ------------------ @@ -13915,12 +13911,12 @@ 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 -2.2875e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.263e-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 -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 -1.6098e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.68e-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 @@ -13940,16 +13936,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.022 Adjusted to redox equilibrium + pe = 11.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 44 + Electrical balance (eq) = -8.891e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13962,7 +13958,7 @@ 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 -122.685 -122.684 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.386 -123.385 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) @@ -13991,13 +13987,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.354e-39 - H2 6.768e-40 6.779e-40 -39.170 -39.169 0.001 (0) -O(0) 1.811e-14 - O2 9.019e-15 9.034e-15 -14.045 -14.044 0.001 (0) - O[18O] 3.599e-17 3.605e-17 -16.444 -16.443 0.001 (0) +H(0) 9.042e-40 + H2 4.521e-40 4.528e-40 -39.345 -39.344 0.001 (0) +O(0) 4.059e-14 + O2 2.021e-14 2.025e-14 -13.694 -13.694 0.001 (0) + O[18O] 8.066e-17 8.079e-17 -16.093 -16.093 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.640 -124.640 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.341 -125.341 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) @@ -14017,7 +14013,7 @@ O(0) 1.811e-14 H[13C][18O]O[18O]- 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.492 -136.492 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.193 -137.193 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) @@ -14045,23 +14041,23 @@ O(0) 1.811e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.606e-17 - O[18O] 3.599e-17 3.605e-17 -16.444 -16.443 0.001 (0) - [18O]2 3.590e-20 3.596e-20 -19.445 -19.444 0.001 (0) +[18O](0) 8.082e-17 + O[18O] 8.066e-17 8.079e-17 -16.093 -16.093 0.001 (0) + [18O]2 8.047e-20 8.060e-20 -19.094 -19.094 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) -121.78 -124.64 -2.86 [13C]H4 + [13C]H4(g) -122.48 -125.34 -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) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -133.63 -136.49 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -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) -17.15 -19.44 -2.29 [18O]2 + [18O]2(g) -16.80 -19.09 -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] @@ -14075,14 +14071,14 @@ O(0) 1.811e-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) -119.82 -122.68 -2.86 CH4 + CH4(g) -120.53 -123.39 -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) -36.02 -39.17 -3.15 H2 + H2(g) -36.19 -39.34 -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) -11.15 -14.04 -2.89 O2 - O[18O](g) -13.85 -16.74 -2.89 O[18O] + O2(g) -10.80 -13.69 -2.89 O2 + O[18O](g) -13.50 -16.39 -2.89 O[18O] ------------------ @@ -14189,14 +14185,14 @@ 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 -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 -1.7765e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6374e-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 1.3101e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-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 @@ -14214,16 +14210,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.741 Adjusted to redox equilibrium + pe = -1.676 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.576e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 + Electrical balance (eq) = -8.913e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14235,8 +14231,8 @@ 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) 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) 2.606e-21 - CH4 2.606e-21 2.611e-21 -20.584 -20.583 0.001 (0) +C(-4) 7.877e-22 + CH4 7.877e-22 7.890e-22 -21.104 -21.103 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) @@ -14265,13 +14261,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.537e-14 - H2 2.269e-14 2.272e-14 -13.644 -13.644 0.001 (0) +H(0) 3.364e-14 + H2 1.682e-14 1.685e-14 -13.774 -13.773 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.095 -65.095 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.494 -67.494 0.001 (0) -[13C](-4) 2.888e-23 - [13C]H4 2.888e-23 2.893e-23 -22.539 -22.539 0.001 (0) + O2 0.000e+00 0.000e+00 -64.836 -64.835 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.235 -67.234 0.001 (0) +[13C](-4) 8.729e-24 + [13C]H4 8.729e-24 8.744e-24 -23.059 -23.058 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) @@ -14290,8 +14286,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.743e-35 - [14C]H4 3.743e-35 3.749e-35 -34.427 -34.426 0.001 (0) +[14C](-4) 1.131e-35 + [14C]H4 1.131e-35 1.133e-35 -34.947 -34.946 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) @@ -14320,22 +14316,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.494 -67.494 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.495 -70.495 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.235 -67.234 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.236 -70.235 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) -19.68 -22.54 -2.86 [13C]H4 + [13C]H4(g) -20.20 -23.06 -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) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -31.57 -34.43 -2.86 [14C]H4 + [14C]H4(g) -32.09 -34.95 -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) -68.20 -70.49 -2.29 [18O]2 + [18O]2(g) -67.94 -70.23 -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] @@ -14349,14 +14345,14 @@ 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) -17.72 -20.58 -2.86 CH4 + CH4(g) -18.24 -21.10 -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) -10.49 -13.64 -3.15 H2 + H2(g) -10.62 -13.77 -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) -62.20 -65.09 -2.89 O2 - O[18O](g) -64.90 -67.79 -2.89 O[18O] + O2(g) -61.94 -64.83 -2.89 O2 + O[18O](g) -64.64 -67.53 -2.89 O[18O] ------------------ @@ -14463,14 +14459,14 @@ 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 -6.7724e-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 -1.8774e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8733e-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 -1.4322e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2538e-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 @@ -14488,16 +14484,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.858 Adjusted to redox equilibrium + pe = -1.825 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 40 + Electrical balance (eq) = -8.988e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14509,8 +14505,8 @@ 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) 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) 2.250e-20 - CH4 2.250e-20 2.253e-20 -19.648 -19.647 0.001 (0) +C(-4) 1.235e-20 + CH4 1.235e-20 1.237e-20 -19.908 -19.908 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) @@ -14539,13 +14535,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.777e-14 - H2 3.888e-14 3.895e-14 -13.410 -13.410 0.001 (0) +H(0) 6.694e-14 + H2 3.347e-14 3.352e-14 -13.475 -13.475 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.563 -65.563 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.962 -67.962 0.001 (0) -[13C](-4) 2.493e-22 - [13C]H4 2.493e-22 2.497e-22 -21.603 -21.603 0.001 (0) + O2 0.000e+00 0.000e+00 -65.433 -65.432 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.832 -67.831 0.001 (0) +[13C](-4) 1.369e-22 + [13C]H4 1.369e-22 1.371e-22 -21.864 -21.863 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) @@ -14564,8 +14560,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.976e-34 - [14C]H4 2.976e-34 2.981e-34 -33.526 -33.526 0.001 (0) +[14C](-4) 1.634e-34 + [14C]H4 1.634e-34 1.636e-34 -33.787 -33.786 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) @@ -14594,22 +14590,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.962 -67.962 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.963 -70.963 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.832 -67.831 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.833 -70.833 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) -18.74 -21.60 -2.86 [13C]H4 + [13C]H4(g) -19.00 -21.86 -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) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -30.67 -33.53 -2.86 [14C]H4 + [14C]H4(g) -30.93 -33.79 -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) -68.67 -70.96 -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] @@ -14623,14 +14619,14 @@ 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) -16.79 -19.65 -2.86 CH4 + CH4(g) -17.05 -19.91 -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) -10.26 -13.41 -3.15 H2 + H2(g) -10.32 -13.47 -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) -62.67 -65.56 -2.89 O2 - O[18O](g) -65.37 -68.26 -2.89 O[18O] + O2(g) -62.54 -65.43 -2.89 O2 + O[18O](g) -65.24 -68.13 -2.89 O[18O] ------------------ @@ -14737,14 +14733,14 @@ 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 -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 -1.7943e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7869e-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 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-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 @@ -14762,16 +14758,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.927 Adjusted to redox equilibrium + pe = -1.869 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -9.135e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14783,8 +14779,8 @@ 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) 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) 7.967e-20 - CH4 7.967e-20 7.981e-20 -19.099 -19.098 0.001 (0) +C(-4) 2.743e-20 + CH4 2.743e-20 2.748e-20 -19.562 -19.561 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) @@ -14813,13 +14809,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.067e-13 - H2 5.334e-14 5.343e-14 -13.273 -13.272 0.001 (0) +H(0) 8.172e-14 + H2 4.086e-14 4.093e-14 -13.389 -13.388 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.838 -65.837 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.237 -68.236 0.001 (0) -[13C](-4) 8.830e-22 - [13C]H4 8.830e-22 8.844e-22 -21.054 -21.053 0.001 (0) + O2 0.000e+00 0.000e+00 -65.607 -65.606 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.005 -68.005 0.001 (0) +[13C](-4) 3.040e-22 + [13C]H4 3.040e-22 3.045e-22 -21.517 -21.516 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) @@ -14838,8 +14834,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.709e-34 - [14C]H4 9.709e-34 9.725e-34 -33.013 -33.012 0.001 (0) +[14C](-4) 3.343e-34 + [14C]H4 3.343e-34 3.348e-34 -33.476 -33.475 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) @@ -14868,22 +14864,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.237 -68.236 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.238 -71.237 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.005 -68.005 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.007 -71.006 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) -18.19 -21.05 -2.86 [13C]H4 + [13C]H4(g) -18.66 -21.52 -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) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -30.15 -33.01 -2.86 [14C]H4 + [14C]H4(g) -30.62 -33.48 -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) -68.95 -71.24 -2.29 [18O]2 + [18O]2(g) -68.72 -71.01 -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] @@ -14897,14 +14893,14 @@ 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) -16.24 -19.10 -2.86 CH4 + CH4(g) -16.70 -19.56 -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) -10.12 -13.27 -3.15 H2 + H2(g) -10.24 -13.39 -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) -62.94 -65.84 -2.89 O2 - O[18O](g) -65.64 -68.54 -2.89 O[18O] + O2(g) -62.71 -65.61 -2.89 O2 + O[18O](g) -65.41 -68.31 -2.89 O[18O] ------------------ @@ -15011,14 +15007,14 @@ 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 -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 -1.6441e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5413e-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 -4.3299e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.088e-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 @@ -15036,16 +15032,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.819 Adjusted to redox equilibrium + pe = -1.897 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -9.219e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15057,8 +15053,8 @@ 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) 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) 1.087e-20 - CH4 1.087e-20 1.089e-20 -19.964 -19.963 0.001 (0) +C(-4) 4.619e-20 + CH4 4.619e-20 4.626e-20 -19.335 -19.335 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) @@ -15087,13 +15083,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.484e-14 - H2 3.242e-14 3.247e-14 -13.489 -13.488 0.001 (0) +H(0) 9.309e-14 + H2 4.654e-14 4.662e-14 -13.332 -13.331 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.406 -65.405 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.805 -67.804 0.001 (0) -[13C](-4) 1.205e-22 - [13C]H4 1.205e-22 1.207e-22 -21.919 -21.918 0.001 (0) + O2 0.000e+00 0.000e+00 -65.720 -65.719 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.119 -68.118 0.001 (0) +[13C](-4) 5.119e-22 + [13C]H4 5.119e-22 5.127e-22 -21.291 -21.290 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) @@ -15112,8 +15108,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.220e-34 - [14C]H4 1.220e-34 1.223e-34 -33.913 -33.913 0.001 (0) +[14C](-4) 5.185e-34 + [14C]H4 5.185e-34 5.194e-34 -33.285 -33.285 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) @@ -15142,22 +15138,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.805 -67.804 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.806 -70.805 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.119 -68.118 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.120 -71.119 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) -19.06 -21.92 -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) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -31.05 -33.91 -2.86 [14C]H4 + [14C]H4(g) -30.42 -33.28 -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) -68.51 -70.80 -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] @@ -15171,14 +15167,14 @@ 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) -17.10 -19.96 -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) -10.34 -13.49 -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) -62.51 -65.40 -2.89 O2 - O[18O](g) -65.21 -68.10 -2.89 O[18O] + O2(g) -62.83 -65.72 -2.89 O2 + O[18O](g) -65.53 -68.42 -2.89 O[18O] ------------------ @@ -15285,14 +15281,14 @@ 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 -6.7724e-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 -1.6924e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7891e-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 -7.2164e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-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 @@ -15310,16 +15306,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.924 Adjusted to redox equilibrium + pe = -1.832 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 41 + Electrical balance (eq) = -9.185e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15331,8 +15327,8 @@ 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) 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) 7.556e-20 - CH4 7.556e-20 7.569e-20 -19.122 -19.121 0.001 (0) +C(-4) 1.399e-20 + CH4 1.399e-20 1.401e-20 -19.854 -19.854 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) @@ -15361,13 +15357,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.053e-13 - H2 5.264e-14 5.273e-14 -13.279 -13.278 0.001 (0) +H(0) 6.905e-14 + H2 3.453e-14 3.458e-14 -13.462 -13.461 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.827 -65.826 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.226 -68.225 0.001 (0) -[13C](-4) 8.374e-22 - [13C]H4 8.374e-22 8.388e-22 -21.077 -21.076 0.001 (0) + O2 0.000e+00 0.000e+00 -65.460 -65.460 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.859 -67.858 0.001 (0) +[13C](-4) 1.550e-22 + [13C]H4 1.550e-22 1.553e-22 -21.810 -21.809 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) @@ -15386,8 +15382,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.815e-34 - [14C]H4 7.815e-34 7.828e-34 -33.107 -33.106 0.001 (0) +[14C](-4) 1.446e-34 + [14C]H4 1.446e-34 1.449e-34 -33.840 -33.839 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) @@ -15416,22 +15412,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.226 -68.225 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.227 -71.226 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.859 -67.858 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.860 -70.860 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) -18.22 -21.08 -2.86 [13C]H4 + [13C]H4(g) -18.95 -21.81 -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) -30.25 -33.11 -2.86 [14C]H4 + [14C]H4(g) -30.98 -33.84 -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) -68.94 -71.23 -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) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15445,14 +15441,14 @@ 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) -16.26 -19.12 -2.86 CH4 + CH4(g) -16.99 -19.85 -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) -10.31 -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) -62.93 -65.83 -2.89 O2 - O[18O](g) -65.63 -68.53 -2.89 O[18O] + O2(g) -62.57 -65.46 -2.89 O2 + O[18O](g) -65.27 -68.16 -2.89 O[18O] ------------------ @@ -15539,7 +15535,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 9.52725e-15 0.81022 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9898 permil - R(13C) HCO3- 1.11793e-02 -0.083693 permil + R(13C) HCO3- 1.11793e-02 -0.083692 permil R(14C) HCO3- 9.69374e-15 0.82438 pmc R(18O) CO3-2 1.99519e-03 -4.9898 permil R(13C) CO3-2 1.11632e-02 -1.5187 permil @@ -15559,14 +15555,14 @@ 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 -2.4425e-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 -1.66e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.712e-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 14C CH4(aq)/CO2(aq) 1 7.7716e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-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 @@ -15584,16 +15580,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.009 Adjusted to redox equilibrium + pe = -1.893 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Electrical balance (eq) = -9.158e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15605,8 +15601,8 @@ 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) 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-19 - CH4 3.600e-19 3.606e-19 -18.444 -18.443 0.001 (0) +C(-4) 4.299e-20 + CH4 4.299e-20 4.306e-20 -19.367 -19.366 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) @@ -15635,13 +15631,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.555e-13 - H2 7.777e-14 7.790e-14 -13.109 -13.108 0.001 (0) +H(0) 9.143e-14 + H2 4.572e-14 4.579e-14 -13.340 -13.339 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.166 -66.165 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.565 -68.564 0.001 (0) -[13C](-4) 3.990e-21 - [13C]H4 3.990e-21 3.997e-21 -20.399 -20.398 0.001 (0) + O2 0.000e+00 0.000e+00 -65.704 -65.703 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.103 -68.102 0.001 (0) +[13C](-4) 4.764e-22 + [13C]H4 4.764e-22 4.772e-22 -21.322 -21.321 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) @@ -15660,8 +15656,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.430e-33 - [14C]H4 3.430e-33 3.436e-33 -32.465 -32.464 0.001 (0) +[14C](-4) 4.096e-34 + [14C]H4 4.096e-34 4.102e-34 -33.388 -33.387 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) @@ -15690,22 +15686,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.565 -68.564 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.566 -71.565 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.103 -68.102 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.104 -71.103 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) -17.54 -20.40 -2.86 [13C]H4 + [13C]H4(g) -18.46 -21.32 -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) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 + [14C]H4(g) -30.53 -33.39 -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) -69.27 -71.56 -2.29 [18O]2 + [18O]2(g) -68.81 -71.10 -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] @@ -15719,14 +15715,14 @@ 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) -15.58 -18.44 -2.86 CH4 + CH4(g) -16.51 -19.37 -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) -9.96 -13.11 -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) -63.27 -66.16 -2.89 O2 - O[18O](g) -65.97 -68.86 -2.89 O[18O] + O2(g) -62.81 -65.70 -2.89 O2 + O[18O](g) -65.51 -68.40 -2.89 O[18O] ------------------ @@ -15833,14 +15829,14 @@ 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 -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 -1.6698e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6237e-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 2.8866e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 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 @@ -15858,16 +15854,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.080 Adjusted to redox equilibrium + pe = -2.036 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 29 + Electrical balance (eq) = -9.154e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15879,8 +15875,8 @@ 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) 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-18 - CH4 1.355e-18 1.358e-18 -17.868 -17.867 0.001 (0) +C(-4) 5.974e-19 + CH4 5.974e-19 5.983e-19 -18.224 -18.223 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) @@ -15909,13 +15905,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.167e-13 - H2 1.083e-13 1.085e-13 -12.965 -12.965 0.001 (0) +H(0) 1.765e-13 + H2 8.827e-14 8.841e-14 -13.054 -13.053 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.453 -66.453 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.852 -68.852 0.001 (0) -[13C](-4) 1.502e-20 - [13C]H4 1.502e-20 1.505e-20 -19.823 -19.823 0.001 (0) + O2 0.000e+00 0.000e+00 -66.275 -66.275 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.674 -68.674 0.001 (0) +[13C](-4) 6.621e-21 + [13C]H4 6.621e-21 6.631e-21 -20.179 -20.178 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) @@ -15934,8 +15930,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.190e-32 - [14C]H4 1.190e-32 1.192e-32 -31.925 -31.924 0.001 (0) +[14C](-4) 5.243e-33 + [14C]H4 5.243e-33 5.251e-33 -32.280 -32.280 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) @@ -15964,22 +15960,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.852 -68.852 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.853 -71.853 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.674 -68.674 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.676 -71.675 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) -16.96 -19.82 -2.86 [13C]H4 + [13C]H4(g) -17.32 -20.18 -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) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.06 -31.92 -2.86 [14C]H4 + [14C]H4(g) -29.42 -32.28 -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) -69.56 -71.85 -2.29 [18O]2 + [18O]2(g) -69.38 -71.67 -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] @@ -15993,14 +15989,14 @@ 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) -15.01 -17.87 -2.86 CH4 + CH4(g) -15.36 -18.22 -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) -9.81 -12.96 -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) -63.56 -66.45 -2.89 O2 - O[18O](g) -66.26 -69.15 -2.89 O[18O] + O2(g) -63.38 -66.27 -2.89 O2 + O[18O](g) -66.08 -68.97 -2.89 O[18O] ------------------ @@ -16085,9 +16081,9 @@ Calcite 5.00e-04 R(18O) H3O+ 2.04133e-03 18.018 permil R(13C) CO2(aq) 1.10831e-02 -8.6817 permil R(14C) CO2(aq) 8.08540e-15 0.6876 pmc - R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99519e-03 -4.9896 permil - R(13C) HCO3- 1.11796e-02 -0.057326 permil + R(13C) HCO3- 1.11796e-02 -0.057325 permil R(14C) HCO3- 8.22670e-15 0.69962 pmc R(18O) CO3-2 1.99519e-03 -4.9896 permil R(13C) CO3-2 1.11635e-02 -1.4923 permil @@ -16107,14 +16103,14 @@ 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 -1.9984e-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 -1.773e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7959e-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 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-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 @@ -16132,16 +16128,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.961 Adjusted to redox equilibrium + pe = -1.951 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Electrical balance (eq) = -8.975e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16153,8 +16149,8 @@ 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) 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) 1.488e-19 - CH4 1.488e-19 1.490e-19 -18.827 -18.827 0.001 (0) +C(-4) 1.251e-19 + CH4 1.251e-19 1.253e-19 -18.903 -18.902 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) @@ -16183,13 +16179,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.247e-13 - H2 6.235e-14 6.246e-14 -13.205 -13.204 0.001 (0) +H(0) 1.194e-13 + H2 5.971e-14 5.981e-14 -13.224 -13.223 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.974 -65.973 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.373 -68.372 0.001 (0) -[13C](-4) 1.649e-21 - [13C]H4 1.649e-21 1.652e-21 -20.783 -20.782 0.001 (0) + O2 0.000e+00 0.000e+00 -65.936 -65.935 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.335 -68.334 0.001 (0) +[13C](-4) 1.387e-21 + [13C]H4 1.387e-21 1.389e-21 -20.858 -20.857 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) @@ -16208,8 +16204,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.203e-33 - [14C]H4 1.203e-33 1.205e-33 -32.920 -32.919 0.001 (0) +[14C](-4) 1.012e-33 + [14C]H4 1.012e-33 1.013e-33 -32.995 -32.994 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) @@ -16238,22 +16234,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.373 -68.372 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.374 -71.373 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.335 -68.334 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.336 -71.335 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) -17.92 -20.78 -2.86 [13C]H4 + [13C]H4(g) -18.00 -20.86 -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) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -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) -69.08 -71.37 -2.29 [18O]2 + [18O]2(g) -69.05 -71.34 -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] @@ -16267,14 +16263,14 @@ 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) -15.97 -18.83 -2.86 CH4 + CH4(g) -16.04 -18.90 -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) -10.05 -13.20 -3.15 H2 + H2(g) -10.07 -13.22 -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) -63.08 -65.97 -2.89 O2 - O[18O](g) -65.78 -68.67 -2.89 O[18O] + O2(g) -63.04 -65.94 -2.89 O2 + O[18O](g) -65.74 -68.64 -2.89 O[18O] ------------------ @@ -16361,7 +16357,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 7.44850e-15 0.63344 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9894 permil - R(13C) HCO3- 1.11797e-02 -0.045674 permil + R(13C) HCO3- 1.11797e-02 -0.045673 permil R(14C) HCO3- 7.57866e-15 0.64451 pmc R(18O) CO3-2 1.99520e-03 -4.9894 permil R(13C) CO3-2 1.11636e-02 -1.4807 permil @@ -16381,14 +16377,14 @@ 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 -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 -1.6995e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7859e-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 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-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 @@ -16406,16 +16402,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.027 Adjusted to redox equilibrium + pe = -1.979 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Electrical balance (eq) = -8.941e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 56 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16427,8 +16423,8 @@ 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) 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) 5.071e-19 - CH4 5.071e-19 5.079e-19 -18.295 -18.294 0.001 (0) +C(-4) 2.098e-19 + CH4 2.098e-19 2.102e-19 -18.678 -18.677 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) @@ -16457,13 +16453,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.694e-13 - H2 8.472e-14 8.486e-14 -13.072 -13.071 0.001 (0) +H(0) 1.359e-13 + H2 6.795e-14 6.806e-14 -13.168 -13.167 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.240 -66.239 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.639 -68.638 0.001 (0) -[13C](-4) 5.620e-21 - [13C]H4 5.620e-21 5.629e-21 -20.250 -20.250 0.001 (0) + 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) 2.326e-21 + [13C]H4 2.326e-21 2.329e-21 -20.633 -20.633 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) @@ -16482,8 +16478,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.777e-33 - [14C]H4 3.777e-33 3.783e-33 -32.423 -32.422 0.001 (0) +[14C](-4) 1.563e-33 + [14C]H4 1.563e-33 1.565e-33 -32.806 -32.805 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) @@ -16512,22 +16508,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.639 -68.638 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.640 -71.639 0.001 (0) + 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) ------------------------------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) -17.39 -20.25 -2.86 [13C]H4 + [13C]H4(g) -17.77 -20.63 -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) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.56 -32.42 -2.86 [14C]H4 + [14C]H4(g) -29.95 -32.81 -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) -69.35 -71.64 -2.29 [18O]2 + [18O]2(g) -69.16 -71.45 -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] @@ -16541,14 +16537,14 @@ 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) -15.43 -18.29 -2.86 CH4 + CH4(g) -15.82 -18.68 -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) -9.92 -13.07 -3.15 H2 + H2(g) -10.02 -13.17 -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) -63.35 -66.24 -2.89 O2 - O[18O](g) -66.05 -68.94 -2.89 O[18O] + O2(g) -63.16 -66.05 -2.89 O2 + O[18O](g) -65.86 -68.75 -2.89 O[18O] ------------------ @@ -16655,14 +16651,14 @@ 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 -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 -1.7915e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7478e-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 7.9936e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-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 @@ -16680,16 +16676,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.114 Adjusted to redox equilibrium + pe = -2.111 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -8.869e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16701,8 +16697,8 @@ 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) 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) 2.517e-18 - CH4 2.517e-18 2.521e-18 -17.599 -17.598 0.001 (0) +C(-4) 2.359e-18 + CH4 2.359e-18 2.363e-18 -17.627 -17.627 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) @@ -16731,13 +16727,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.529e-13 - H2 1.265e-13 1.267e-13 -12.898 -12.897 0.001 (0) +H(0) 2.489e-13 + H2 1.244e-13 1.246e-13 -12.905 -12.904 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.588 -66.587 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.987 -68.986 0.001 (0) -[13C](-4) 2.790e-20 - [13C]H4 2.790e-20 2.794e-20 -19.554 -19.554 0.001 (0) + O2 0.000e+00 0.000e+00 -66.574 -66.573 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.973 -68.972 0.001 (0) +[13C](-4) 2.615e-20 + [13C]H4 2.615e-20 2.619e-20 -19.583 -19.582 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) @@ -16756,8 +16752,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.727e-32 - [14C]H4 1.727e-32 1.730e-32 -31.763 -31.762 0.001 (0) +[14C](-4) 1.619e-32 + [14C]H4 1.619e-32 1.622e-32 -31.791 -31.790 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) @@ -16786,22 +16782,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.987 -68.986 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.988 -71.987 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.973 -68.972 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.974 -71.973 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) -16.69 -19.55 -2.86 [13C]H4 + [13C]H4(g) -16.72 -19.58 -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) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -28.90 -31.76 -2.86 [14C]H4 + [14C]H4(g) -28.93 -31.79 -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) -69.70 -71.99 -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] @@ -16815,14 +16811,14 @@ 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) -14.74 -17.60 -2.86 CH4 + CH4(g) -14.77 -17.63 -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) -9.75 -12.90 -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) -63.69 -66.59 -2.89 O2 - O[18O](g) -66.39 -69.29 -2.89 O[18O] + O2(g) -63.68 -66.57 -2.89 O2 + O[18O](g) -66.38 -69.27 -2.89 O[18O] ------------------ @@ -16929,14 +16925,14 @@ 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 -2.9976e-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 -1.7165e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7311e-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 -3.8858e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-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 @@ -16954,16 +16950,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.135 Adjusted to redox equilibrium + pe = -2.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -8.701e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16975,8 +16971,8 @@ 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) 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) 3.684e-18 - CH4 3.684e-18 3.690e-18 -17.434 -17.433 0.001 (0) +C(-4) 7.520e-18 + CH4 7.520e-18 7.532e-18 -17.124 -17.123 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) @@ -17005,13 +17001,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.782e-13 - H2 1.391e-13 1.393e-13 -12.857 -12.856 0.001 (0) +H(0) 3.325e-13 + H2 1.663e-13 1.665e-13 -12.779 -12.779 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.671 -66.670 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.069 -69.069 0.001 (0) -[13C](-4) 4.083e-20 - [13C]H4 4.083e-20 4.090e-20 -19.389 -19.388 0.001 (0) + O2 0.000e+00 0.000e+00 -66.825 -66.825 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.224 -69.224 0.001 (0) +[13C](-4) 8.334e-20 + [13C]H4 8.334e-20 8.348e-20 -19.079 -19.078 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) @@ -17030,8 +17026,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.329e-32 - [14C]H4 2.329e-32 2.332e-32 -31.633 -31.632 0.001 (0) +[14C](-4) 4.753e-32 + [14C]H4 4.753e-32 4.761e-32 -31.323 -31.322 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) @@ -17060,22 +17056,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.069 -69.069 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.071 -72.070 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.224 -69.224 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.225 -72.225 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) -16.53 -19.39 -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) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -28.77 -31.63 -2.86 [14C]H4 + [14C]H4(g) -28.46 -31.32 -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) -69.78 -72.07 -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] @@ -17089,14 +17085,14 @@ 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) -14.57 -17.43 -2.86 CH4 + CH4(g) -14.26 -17.12 -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) -9.71 -12.86 -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) -63.78 -66.67 -2.89 O2 - O[18O](g) -66.48 -69.37 -2.89 O[18O] + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] ------------------ @@ -17206,11 +17202,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 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 -1.678e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6205e-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 1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.2164e-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 @@ -17228,16 +17224,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.181 Adjusted to redox equilibrium + pe = -2.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Electrical balance (eq) = -8.830e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17249,8 +17245,8 @@ 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) 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) 8.631e-18 - CH4 8.631e-18 8.645e-18 -17.064 -17.063 0.001 (0) +C(-4) 1.369e-17 + CH4 1.369e-17 1.371e-17 -16.864 -16.863 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) @@ -17279,13 +17275,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.442e-13 - H2 1.721e-13 1.724e-13 -12.764 -12.764 0.001 (0) +H(0) 3.862e-13 + H2 1.931e-13 1.934e-13 -12.714 -12.713 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.855 -66.855 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.254 -69.254 0.001 (0) -[13C](-4) 9.566e-20 - [13C]H4 9.566e-20 9.582e-20 -19.019 -19.019 0.001 (0) + O2 0.000e+00 0.000e+00 -66.956 -66.955 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.355 -69.354 0.001 (0) +[13C](-4) 1.517e-19 + [13C]H4 1.517e-19 1.520e-19 -18.819 -18.818 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) @@ -17304,8 +17300,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.026e-32 - [14C]H4 5.026e-32 5.034e-32 -31.299 -31.298 0.001 (0) +[14C](-4) 7.971e-32 + [14C]H4 7.971e-32 7.984e-32 -31.099 -31.098 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) @@ -17334,22 +17330,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.254 -69.254 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.255 -72.255 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.355 -69.354 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.356 -72.355 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) -16.16 -19.02 -2.86 [13C]H4 + [13C]H4(g) -15.96 -18.82 -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) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -28.44 -31.30 -2.86 [14C]H4 + [14C]H4(g) -28.24 -31.10 -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) -69.96 -72.25 -2.29 [18O]2 + [18O]2(g) -70.06 -72.35 -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] @@ -17363,14 +17359,14 @@ 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) -14.20 -17.06 -2.86 CH4 + CH4(g) -14.00 -16.86 -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) -9.61 -12.76 -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) -63.96 -66.85 -2.89 O2 - O[18O](g) -66.66 -69.55 -2.89 O[18O] + O2(g) -64.06 -66.95 -2.89 O2 + O[18O](g) -66.76 -69.65 -2.89 O[18O] ------------------ @@ -17457,7 +17453,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 5.36459e-15 0.45622 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9889 permil - R(13C) HCO3- 1.11801e-02 -0.0075245 permil + R(13C) HCO3- 1.11801e-02 -0.0075243 permil R(14C) HCO3- 5.45834e-15 0.46419 pmc R(18O) CO3-2 1.99520e-03 -4.9889 permil R(13C) CO3-2 1.11641e-02 -1.4426 permil @@ -17477,14 +17473,14 @@ 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 -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 -1.77e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7065e-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 -1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 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 @@ -17502,16 +17498,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.211 Adjusted to redox equilibrium + pe = -2.219 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 30 + Electrical balance (eq) = -8.851e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17523,8 +17519,8 @@ 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) 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) 1.505e-17 - CH4 1.505e-17 1.507e-17 -16.822 -16.822 0.001 (0) +C(-4) 1.737e-17 + CH4 1.737e-17 1.739e-17 -16.760 -16.760 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) @@ -17553,13 +17549,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.955e-13 - H2 1.977e-13 1.981e-13 -12.704 -12.703 0.001 (0) +H(0) 4.099e-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 -66.976 -66.975 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.375 -69.374 0.001 (0) -[13C](-4) 1.668e-19 - [13C]H4 1.668e-19 1.671e-19 -18.778 -18.777 0.001 (0) + O2 0.000e+00 0.000e+00 -67.007 -67.006 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.405 0.001 (0) +[13C](-4) 1.925e-19 + [13C]H4 1.925e-19 1.928e-19 -18.716 -18.715 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) @@ -17578,8 +17574,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.073e-32 - [14C]H4 8.073e-32 8.087e-32 -31.093 -31.092 0.001 (0) +[14C](-4) 9.316e-32 + [14C]H4 9.316e-32 9.331e-32 -31.031 -31.030 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) @@ -17608,22 +17604,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.375 -69.374 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.376 -72.375 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.406 -69.405 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) -15.92 -18.78 -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) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 + [14C]H4(g) -28.17 -31.03 -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) -70.09 -72.38 -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] @@ -17637,14 +17633,14 @@ 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) -13.96 -16.82 -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) -9.55 -12.70 -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) -64.08 -66.98 -2.89 O2 - O[18O](g) -66.78 -69.68 -2.89 O[18O] + O2(g) -64.11 -67.01 -2.89 O2 + O[18O](g) -66.81 -69.71 -2.89 O[18O] ------------------ @@ -17731,7 +17727,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.94201e-15 0.42028 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9887 permil - R(13C) HCO3- 1.11802e-02 0.00021706 permil + R(13C) HCO3- 1.11802e-02 0.00021718 permil R(14C) HCO3- 5.02838e-15 0.42762 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11642e-02 -1.4349 permil @@ -17751,14 +17747,14 @@ 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 -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 -1.6634e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.667e-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 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4655e-11 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 @@ -17783,9 +17779,9 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -8.909e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17797,8 +17793,8 @@ 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) 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) 1.177e-17 - CH4 1.177e-17 1.179e-17 -16.929 -16.928 0.001 (0) +C(-4) 1.190e-17 + CH4 1.190e-17 1.192e-17 -16.924 -16.924 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) @@ -17827,13 +17823,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.720e-13 - H2 1.860e-13 1.863e-13 -12.731 -12.730 0.001 (0) +H(0) 3.729e-13 + H2 1.865e-13 1.868e-13 -12.729 -12.729 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.923 -66.922 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.322 -69.321 0.001 (0) -[13C](-4) 1.305e-19 - [13C]H4 1.305e-19 1.307e-19 -18.884 -18.884 0.001 (0) + O2 0.000e+00 0.000e+00 -66.925 -66.924 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.324 -69.323 0.001 (0) +[13C](-4) 1.319e-19 + [13C]H4 1.319e-19 1.321e-19 -18.880 -18.879 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) @@ -17852,8 +17848,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.819e-32 - [14C]H4 5.819e-32 5.829e-32 -31.235 -31.234 0.001 (0) +[14C](-4) 5.881e-32 + [14C]H4 5.881e-32 5.890e-32 -31.231 -31.230 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) @@ -17882,8 +17878,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.322 -69.321 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.323 -72.322 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.324 -69.323 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.325 -72.324 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -17911,7 +17907,7 @@ 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) -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) -9.58 -12.73 -3.15 H2 @@ -18005,7 +18001,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.55272e-15 0.38717 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9886 permil - R(13C) HCO3- 1.11803e-02 0.0073507 permil + R(13C) HCO3- 1.11803e-02 0.0073509 permil R(14C) HCO3- 4.63228e-15 0.39394 pmc R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11642e-02 -1.4277 permil @@ -18025,14 +18021,14 @@ 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 -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 -1.6652e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6879e-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 4.4409e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-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 @@ -18050,16 +18046,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.189 Adjusted to redox equilibrium + pe = -2.181 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -8.809e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18071,8 +18067,8 @@ 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) 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) 9.984e-18 - CH4 9.984e-18 1.000e-17 -17.001 -17.000 0.001 (0) +C(-4) 8.628e-18 + CH4 8.628e-18 8.642e-18 -17.064 -17.063 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) @@ -18101,13 +18097,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.569e-13 - H2 1.785e-13 1.788e-13 -12.748 -12.748 0.001 (0) +H(0) 3.441e-13 + H2 1.721e-13 1.724e-13 -12.764 -12.764 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.887 -66.886 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.286 -69.285 0.001 (0) -[13C](-4) 1.107e-19 - [13C]H4 1.107e-19 1.108e-19 -18.956 -18.955 0.001 (0) + O2 0.000e+00 0.000e+00 -66.855 -66.855 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.254 -69.254 0.001 (0) +[13C](-4) 9.563e-20 + [13C]H4 9.563e-20 9.579e-20 -19.019 -19.019 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) @@ -18126,8 +18122,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.545e-32 - [14C]H4 4.545e-32 4.553e-32 -31.342 -31.342 0.001 (0) +[14C](-4) 3.928e-32 + [14C]H4 3.928e-32 3.934e-32 -31.406 -31.405 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) @@ -18156,22 +18152,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.286 -69.285 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.287 -72.286 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.254 -69.254 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.255 -72.255 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) -16.10 -18.96 -2.86 [13C]H4 + [13C]H4(g) -16.16 -19.02 -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) -28.48 -31.34 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -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) -70.00 -72.29 -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] @@ -18185,14 +18181,14 @@ 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) -14.14 -17.00 -2.86 CH4 + CH4(g) -14.20 -17.06 -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) -9.60 -12.75 -3.15 H2 + H2(g) -9.61 -12.76 -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) -63.99 -66.89 -2.89 O2 - O[18O](g) -66.69 -69.59 -2.89 O[18O] + O2(g) -63.96 -66.85 -2.89 O2 + O[18O](g) -66.66 -69.55 -2.89 O[18O] ------------------ @@ -18299,14 +18295,14 @@ 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 -7.2164e-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 -1.5892e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7446e-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 -7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.4401e-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 @@ -18324,16 +18320,16 @@ 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 = -2.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 35 + Electrical balance (eq) = -8.950e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18345,8 +18341,8 @@ 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) 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) 1.214e-17 - CH4 1.214e-17 1.216e-17 -16.916 -16.915 0.001 (0) +C(-4) 4.184e-18 + CH4 4.184e-18 4.191e-18 -17.378 -17.378 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) @@ -18375,13 +18371,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.749e-13 - H2 1.874e-13 1.877e-13 -12.727 -12.726 0.001 (0) +H(0) 2.872e-13 + H2 1.436e-13 1.438e-13 -12.843 -12.842 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.930 -66.929 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.329 -69.328 0.001 (0) -[13C](-4) 1.346e-19 - [13C]H4 1.346e-19 1.348e-19 -18.871 -18.870 0.001 (0) + O2 0.000e+00 0.000e+00 -66.698 -66.697 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.097 -69.096 0.001 (0) +[13C](-4) 4.637e-20 + [13C]H4 4.637e-20 4.645e-20 -19.334 -19.333 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) @@ -18400,8 +18396,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.094e-32 - [14C]H4 5.094e-32 5.102e-32 -31.293 -31.292 0.001 (0) +[14C](-4) 1.755e-32 + [14C]H4 1.755e-32 1.758e-32 -31.756 -31.755 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) @@ -18430,22 +18426,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.329 -69.328 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.330 -72.329 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.097 -69.096 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.098 -72.097 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) -16.47 -19.33 -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) -28.43 -31.29 -2.86 [14C]H4 + [14C]H4(g) -28.90 -31.76 -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) -70.04 -72.33 -2.29 [18O]2 + [18O]2(g) -69.81 -72.10 -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] @@ -18459,14 +18455,14 @@ 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) -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) -9.58 -12.73 -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) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] + O2(g) -63.81 -66.70 -2.89 O2 + O[18O](g) -66.51 -69.40 -2.89 O[18O] ------------------ @@ -18573,14 +18569,14 @@ 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 -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 -1.7442e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.84e-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 -7.2164e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-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 @@ -18598,16 +18594,16 @@ 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 = -2.145 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -9.136e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18619,8 +18615,8 @@ 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) 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) 1.686e-17 - CH4 1.686e-17 1.688e-17 -16.773 -16.773 0.001 (0) +C(-4) 4.443e-18 + CH4 4.443e-18 4.451e-18 -17.352 -17.352 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) @@ -18649,13 +18645,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.069e-13 - H2 2.034e-13 2.038e-13 -12.692 -12.691 0.001 (0) +H(0) 2.915e-13 + H2 1.458e-13 1.460e-13 -12.836 -12.836 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) 1.868e-19 - [13C]H4 1.868e-19 1.871e-19 -18.729 -18.728 0.001 (0) + O2 0.000e+00 0.000e+00 -66.711 -66.711 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.110 -69.109 0.001 (0) +[13C](-4) 4.925e-20 + [13C]H4 4.925e-20 4.933e-20 -19.308 -19.307 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) @@ -18674,8 +18670,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.513e-32 - [14C]H4 6.513e-32 6.524e-32 -31.186 -31.186 0.001 (0) +[14C](-4) 1.717e-32 + [14C]H4 1.717e-32 1.720e-32 -31.765 -31.765 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) @@ -18704,22 +18700,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.400 -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 -69.110 -69.109 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.111 -72.111 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) -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) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 + [14C]H4(g) -28.90 -31.76 -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) -70.11 -72.40 -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] @@ -18733,14 +18729,14 @@ 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) -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) -9.54 -12.69 -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) -64.11 -67.00 -2.89 O2 - O[18O](g) -66.81 -69.70 -2.89 O[18O] + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] ------------------ @@ -18827,7 +18823,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 3.55936e-15 0.3027 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9882 permil - R(13C) HCO3- 1.11805e-02 0.025563 permil + R(13C) HCO3- 1.11805e-02 0.025564 permil R(14C) HCO3- 3.62156e-15 0.30799 pmc R(18O) CO3-2 1.99520e-03 -4.9882 permil R(13C) CO3-2 1.11644e-02 -1.4096 permil @@ -18847,14 +18843,14 @@ 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 -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 -1.7526e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7074e-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 -1.3434e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-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 @@ -18872,16 +18868,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.238 Adjusted to redox equilibrium + pe = -2.154 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -9.178e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18893,8 +18889,8 @@ 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) 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-17 - CH4 2.476e-17 2.480e-17 -16.606 -16.606 0.001 (0) +C(-4) 5.221e-18 + CH4 5.221e-18 5.230e-18 -17.282 -17.282 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) @@ -18923,13 +18919,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.479e-13 - H2 2.240e-13 2.243e-13 -12.650 -12.649 0.001 (0) +H(0) 3.035e-13 + H2 1.518e-13 1.520e-13 -12.819 -12.818 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.084 -67.084 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.483 -69.482 0.001 (0) -[13C](-4) 2.744e-19 - [13C]H4 2.744e-19 2.749e-19 -18.562 -18.561 0.001 (0) + O2 0.000e+00 0.000e+00 -66.746 -66.746 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.145 -69.145 0.001 (0) +[13C](-4) 5.787e-20 + [13C]H4 5.787e-20 5.797e-20 -19.238 -19.237 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) @@ -18948,8 +18944,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.812e-32 - [14C]H4 8.812e-32 8.827e-32 -31.055 -31.054 0.001 (0) +[14C](-4) 1.858e-32 + [14C]H4 1.858e-32 1.862e-32 -31.731 -31.730 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) @@ -18978,22 +18974,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.483 -69.482 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.145 -69.145 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.146 -72.146 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) -15.70 -18.56 -2.86 [13C]H4 + [13C]H4(g) -16.38 -19.24 -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) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 + [14C]H4(g) -28.87 -31.73 -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) -70.19 -72.48 -2.29 [18O]2 + [18O]2(g) -69.86 -72.15 -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] @@ -19007,14 +19003,14 @@ 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) -13.75 -16.61 -2.86 CH4 + CH4(g) -14.42 -17.28 -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) -9.50 -12.65 -3.15 H2 + H2(g) -9.67 -12.82 -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) -64.19 -67.08 -2.89 O2 - O[18O](g) -66.89 -69.78 -2.89 O[18O] + O2(g) -63.85 -66.75 -2.89 O2 + O[18O](g) -66.55 -69.45 -2.89 O[18O] ------------------ @@ -19121,14 +19117,14 @@ 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 -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 -1.7181e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8063e-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 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 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 @@ -19146,16 +19142,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.232 Adjusted to redox equilibrium + pe = -2.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -9.123e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19167,8 +19163,8 @@ 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) 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) 2.215e-17 - CH4 2.215e-17 2.219e-17 -16.655 -16.654 0.001 (0) +C(-4) 6.467e-18 + CH4 6.467e-18 6.478e-18 -17.189 -17.189 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) @@ -19197,13 +19193,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.356e-13 - H2 2.178e-13 2.182e-13 -12.662 -12.661 0.001 (0) +H(0) 3.202e-13 + H2 1.601e-13 1.604e-13 -12.796 -12.795 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.060 -67.059 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.459 -69.458 0.001 (0) -[13C](-4) 2.455e-19 - [13C]H4 2.455e-19 2.459e-19 -18.610 -18.609 0.001 (0) + O2 0.000e+00 0.000e+00 -66.793 -66.792 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.192 -69.191 0.001 (0) +[13C](-4) 7.168e-20 + [13C]H4 7.168e-20 7.180e-20 -19.145 -19.144 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) @@ -19222,8 +19218,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.264e-32 - [14C]H4 7.264e-32 7.276e-32 -31.139 -31.138 0.001 (0) +[14C](-4) 2.121e-32 + [14C]H4 2.121e-32 2.124e-32 -31.674 -31.673 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) @@ -19252,22 +19248,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.459 -69.458 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.460 -72.459 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.192 -69.191 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.193 -72.192 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) -15.75 -18.61 -2.86 [13C]H4 + [13C]H4(g) -16.28 -19.14 -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) -28.28 -31.14 -2.86 [14C]H4 + [14C]H4(g) -28.81 -31.67 -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) -70.17 -72.46 -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] @@ -19281,14 +19277,14 @@ 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) -13.79 -16.65 -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) -9.51 -12.66 -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) -64.17 -67.06 -2.89 O2 - O[18O](g) -66.87 -69.76 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] ------------------ @@ -19395,14 +19391,14 @@ 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 -6.1062e-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 -1.6589e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6287e-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 -3.8858e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 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 @@ -19420,16 +19416,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.270 Adjusted to redox equilibrium + pe = -2.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -9.234e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19441,8 +19437,8 @@ 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) 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) 4.464e-17 - CH4 4.464e-17 4.471e-17 -16.350 -16.350 0.001 (0) +C(-4) 1.642e-17 + CH4 1.642e-17 1.645e-17 -16.785 -16.784 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) @@ -19471,13 +19467,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.190e-13 - H2 2.595e-13 2.599e-13 -12.586 -12.585 0.001 (0) +H(0) 4.042e-13 + H2 2.021e-13 2.024e-13 -12.694 -12.694 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.212 -67.212 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.611 -69.611 0.001 (0) -[13C](-4) 4.948e-19 - [13C]H4 4.948e-19 4.956e-19 -18.306 -18.305 0.001 (0) + O2 0.000e+00 0.000e+00 -66.995 -66.994 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.394 -69.393 0.001 (0) +[13C](-4) 1.820e-19 + [13C]H4 1.820e-19 1.823e-19 -18.740 -18.739 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) @@ -19496,8 +19492,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.348e-31 - [14C]H4 1.348e-31 1.351e-31 -30.870 -30.869 0.001 (0) +[14C](-4) 4.960e-32 + [14C]H4 4.960e-32 4.968e-32 -31.305 -31.304 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) @@ -19526,22 +19522,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.611 -69.611 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.612 -72.612 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.394 -69.393 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.395 -72.394 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) -15.44 -18.30 -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) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.01 -30.87 -2.86 [14C]H4 + [14C]H4(g) -28.44 -31.30 -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) -70.32 -72.61 -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] @@ -19555,14 +19551,14 @@ 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) -13.49 -16.35 -2.86 CH4 + CH4(g) -13.92 -16.78 -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) -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) -64.32 -67.21 -2.89 O2 - O[18O](g) -67.02 -69.91 -2.89 O[18O] + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] ------------------ @@ -19669,14 +19665,14 @@ 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 -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 -1.729e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6265e-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 2.2204e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.1046e-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 @@ -19694,16 +19690,16 @@ 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 = -2.232 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.367e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19715,8 +19711,8 @@ 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) 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) 4.695e-17 - CH4 4.695e-17 4.702e-17 -16.328 -16.328 0.001 (0) +C(-4) 2.211e-17 + CH4 2.211e-17 2.215e-17 -16.655 -16.655 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) @@ -19745,13 +19741,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.256e-13 - H2 2.628e-13 2.632e-13 -12.580 -12.580 0.001 (0) +H(0) 4.354e-13 + H2 2.177e-13 2.181e-13 -12.662 -12.661 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.223 -67.222 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.622 -69.621 0.001 (0) -[13C](-4) 5.204e-19 - [13C]H4 5.204e-19 5.212e-19 -18.284 -18.283 0.001 (0) + O2 0.000e+00 0.000e+00 -67.060 -67.059 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.459 -69.458 0.001 (0) +[13C](-4) 2.451e-19 + [13C]H4 2.451e-19 2.455e-19 -18.611 -18.610 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) @@ -19770,8 +19766,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.306e-31 - [14C]H4 1.306e-31 1.309e-31 -30.884 -30.883 0.001 (0) +[14C](-4) 6.153e-32 + [14C]H4 6.153e-32 6.163e-32 -31.211 -31.210 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) @@ -19800,22 +19796,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.622 -69.621 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.623 -72.622 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.459 -69.458 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.460 -72.459 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) -15.75 -18.61 -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) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.02 -30.88 -2.86 [14C]H4 + [14C]H4(g) -28.35 -31.21 -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) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -70.17 -72.46 -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] @@ -19829,14 +19825,14 @@ 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) -13.79 -16.65 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.51 -12.66 -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) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.17 -67.06 -2.89 O2 + O[18O](g) -66.87 -69.76 -2.89 O[18O] ------------------ @@ -19943,14 +19939,14 @@ 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 -1.6713e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6361e-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 1.7764e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 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 @@ -19968,16 +19964,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.266 Adjusted to redox equilibrium + pe = -2.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -9.447e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19989,8 +19985,8 @@ 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) 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) 4.125e-17 - CH4 4.125e-17 4.132e-17 -16.385 -16.384 0.001 (0) +C(-4) 1.437e-17 + CH4 1.437e-17 1.440e-17 -16.842 -16.842 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) @@ -20019,13 +20015,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.089e-13 - H2 2.544e-13 2.549e-13 -12.594 -12.594 0.001 (0) +H(0) 3.910e-13 + H2 1.955e-13 1.958e-13 -12.709 -12.708 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.195 -67.194 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.594 -69.593 0.001 (0) -[13C](-4) 4.572e-19 - [13C]H4 4.572e-19 4.580e-19 -18.340 -18.339 0.001 (0) + O2 0.000e+00 0.000e+00 -66.966 -66.965 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.365 -69.364 0.001 (0) +[13C](-4) 1.593e-19 + [13C]H4 1.593e-19 1.596e-19 -18.798 -18.797 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) @@ -20044,8 +20040,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.057e-31 - [14C]H4 1.057e-31 1.059e-31 -30.976 -30.975 0.001 (0) +[14C](-4) 3.685e-32 + [14C]H4 3.685e-32 3.691e-32 -31.434 -31.433 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) @@ -20074,22 +20070,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.594 -69.593 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.595 -72.594 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.365 -69.364 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.366 -72.365 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) -15.94 -18.80 -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) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.12 -30.98 -2.86 [14C]H4 + [14C]H4(g) -28.57 -31.43 -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) -70.30 -72.59 -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] @@ -20103,14 +20099,14 @@ 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) -13.52 -16.38 -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) -9.44 -12.59 -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) -64.30 -67.19 -2.89 O2 - O[18O](g) -67.00 -69.89 -2.89 O[18O] + O2(g) -64.07 -66.97 -2.89 O2 + O[18O](g) -66.77 -69.67 -2.89 O[18O] ------------------ @@ -20217,14 +20213,14 @@ 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 -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 -1.7596e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7976e-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 7.1054e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 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 @@ -20242,16 +20238,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.278 Adjusted to redox equilibrium + pe = -2.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -9.516e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20263,8 +20259,8 @@ 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) 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) 5.109e-17 - CH4 5.109e-17 5.117e-17 -16.292 -16.291 0.001 (0) +C(-4) 1.066e-17 + CH4 1.066e-17 1.068e-17 -16.972 -16.971 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) @@ -20293,13 +20289,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.368e-13 - H2 2.684e-13 2.689e-13 -12.571 -12.570 0.001 (0) +H(0) 3.629e-13 + H2 1.814e-13 1.817e-13 -12.741 -12.741 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.242 -67.241 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.641 -69.640 0.001 (0) -[13C](-4) 5.662e-19 - [13C]H4 5.662e-19 5.672e-19 -18.247 -18.246 0.001 (0) + O2 0.000e+00 0.000e+00 -66.901 -66.901 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.300 -69.300 0.001 (0) +[13C](-4) 1.182e-19 + [13C]H4 1.182e-19 1.184e-19 -18.927 -18.927 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) @@ -20318,8 +20314,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.206e-31 - [14C]H4 1.206e-31 1.208e-31 -30.918 -30.918 0.001 (0) +[14C](-4) 2.519e-32 + [14C]H4 2.519e-32 2.523e-32 -31.599 -31.598 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) @@ -20348,22 +20344,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.641 -69.640 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.642 -72.641 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.300 -69.300 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.301 -72.301 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) -15.39 -18.25 -2.86 [13C]H4 + [13C]H4(g) -16.07 -18.93 -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) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.06 -30.92 -2.86 [14C]H4 + [14C]H4(g) -28.74 -31.60 -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) -70.35 -72.64 -2.29 [18O]2 + [18O]2(g) -70.01 -72.30 -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] @@ -20377,14 +20373,14 @@ 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) -13.43 -16.29 -2.86 CH4 + CH4(g) -14.11 -16.97 -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) -9.59 -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) -64.35 -67.24 -2.89 O2 - O[18O](g) -67.05 -69.94 -2.89 O[18O] + O2(g) -64.01 -66.90 -2.89 O2 + O[18O](g) -66.71 -69.60 -2.89 O[18O] ------------------ @@ -20471,7 +20467,7 @@ 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 @@ -20491,14 +20487,14 @@ 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 -2.4425e-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 -1.7272e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7656e-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 14C CH4(aq)/CO2(aq) 1 -1.6098e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-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 @@ -20516,16 +20512,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.267 Adjusted to redox equilibrium + pe = -2.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 31 + Electrical balance (eq) = -9.519e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20537,8 +20533,8 @@ 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) 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) 4.230e-17 - CH4 4.230e-17 4.237e-17 -16.374 -16.373 0.001 (0) +C(-4) 9.457e-18 + CH4 9.457e-18 9.473e-18 -17.024 -17.024 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) @@ -20567,13 +20563,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.121e-13 - H2 2.560e-13 2.565e-13 -12.592 -12.591 0.001 (0) +H(0) 3.521e-13 + H2 1.761e-13 1.764e-13 -12.754 -12.754 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.201 -67.200 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.600 -69.599 0.001 (0) -[13C](-4) 4.689e-19 - [13C]H4 4.689e-19 4.696e-19 -18.329 -18.328 0.001 (0) + O2 0.000e+00 0.000e+00 -66.875 -66.875 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.274 -69.274 0.001 (0) +[13C](-4) 1.048e-19 + [13C]H4 1.048e-19 1.050e-19 -18.980 -18.979 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) @@ -20592,8 +20588,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.203e-32 - [14C]H4 9.203e-32 9.218e-32 -31.036 -31.035 0.001 (0) +[14C](-4) 2.057e-32 + [14C]H4 2.057e-32 2.061e-32 -31.687 -31.686 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) @@ -20622,22 +20618,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.600 -69.599 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.601 -72.600 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.274 -69.274 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.275 -72.275 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) -15.47 -18.33 -2.86 [13C]H4 + [13C]H4(g) -16.12 -18.98 -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) -28.18 -31.04 -2.86 [14C]H4 + [14C]H4(g) -28.83 -31.69 -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) -70.31 -72.60 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -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] @@ -20651,14 +20647,14 @@ 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) -13.51 -16.37 -2.86 CH4 + CH4(g) -14.16 -17.02 -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) -9.60 -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) -64.31 -67.20 -2.89 O2 - O[18O](g) -67.01 -69.90 -2.89 O[18O] + O2(g) -63.98 -66.87 -2.89 O2 + O[18O](g) -66.68 -69.57 -2.89 O[18O] ------------------ @@ -20745,7 +20741,7 @@ 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 @@ -20765,14 +20761,14 @@ 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 -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 -1.8259e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7492e-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 5.3291e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-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 @@ -20790,16 +20786,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.270 Adjusted to redox equilibrium + pe = -2.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -9.558e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20811,8 +20807,8 @@ 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) 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) 4.411e-17 - CH4 4.411e-17 4.418e-17 -16.355 -16.355 0.001 (0) +C(-4) 7.231e-18 + CH4 7.231e-18 7.243e-18 -17.141 -17.140 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) @@ -20841,13 +20837,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.175e-13 - H2 2.587e-13 2.592e-13 -12.587 -12.586 0.001 (0) +H(0) 3.293e-13 + H2 1.646e-13 1.649e-13 -12.783 -12.783 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.210 -67.209 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.609 -69.608 0.001 (0) -[13C](-4) 4.889e-19 - [13C]H4 4.889e-19 4.898e-19 -18.311 -18.310 0.001 (0) + O2 0.000e+00 0.000e+00 -66.817 -66.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.216 -69.215 0.001 (0) +[13C](-4) 8.015e-20 + [13C]H4 8.015e-20 8.028e-20 -19.096 -19.095 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) @@ -20866,8 +20862,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.841e-32 - [14C]H4 8.841e-32 8.855e-32 -31.054 -31.053 0.001 (0) +[14C](-4) 1.449e-32 + [14C]H4 1.449e-32 1.452e-32 -31.839 -31.838 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) @@ -20896,22 +20892,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.609 -69.608 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.610 -72.609 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.216 -69.215 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.217 -72.216 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) -15.45 -18.31 -2.86 [13C]H4 + [13C]H4(g) -16.24 -19.10 -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) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 + [14C]H4(g) -28.98 -31.84 -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) -70.32 -72.61 -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] @@ -20925,14 +20921,14 @@ 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) -13.49 -16.35 -2.86 CH4 + CH4(g) -14.28 -17.14 -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) -9.44 -12.59 -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) -64.32 -67.21 -2.89 O2 - O[18O](g) -67.02 -69.91 -2.89 O[18O] + O2(g) -63.92 -66.82 -2.89 O2 + O[18O](g) -66.62 -69.52 -2.89 O[18O] ------------------ @@ -21039,14 +21035,14 @@ 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 -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 -1.6765e-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 1.199e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.3878e-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 @@ -21064,16 +21060,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.292 Adjusted to redox equilibrium + pe = -2.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 21 + Electrical balance (eq) = -9.547e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21085,8 +21081,8 @@ 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) 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) 6.628e-17 - CH4 6.628e-17 6.639e-17 -16.179 -16.178 0.001 (0) +C(-4) 1.485e-17 + CH4 1.485e-17 1.487e-17 -16.828 -16.828 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) @@ -21115,13 +21111,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.729e-13 - H2 2.865e-13 2.869e-13 -12.543 -12.542 0.001 (0) +H(0) 3.942e-13 + H2 1.971e-13 1.974e-13 -12.705 -12.705 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.298 -67.297 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.697 -69.696 0.001 (0) -[13C](-4) 7.347e-19 - [13C]H4 7.347e-19 7.359e-19 -18.134 -18.133 0.001 (0) + O2 0.000e+00 0.000e+00 -66.973 -66.973 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.372 -69.371 0.001 (0) +[13C](-4) 1.646e-19 + [13C]H4 1.646e-19 1.649e-19 -18.784 -18.783 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) @@ -21140,8 +21136,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.224e-31 - [14C]H4 1.224e-31 1.226e-31 -30.912 -30.912 0.001 (0) +[14C](-4) 2.742e-32 + [14C]H4 2.742e-32 2.746e-32 -31.562 -31.561 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) @@ -21170,22 +21166,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.697 -69.696 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.698 -72.697 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.372 -69.371 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.373 -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) -15.27 -18.13 -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) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -28.70 -31.56 -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) -70.41 -72.70 -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] @@ -21199,14 +21195,14 @@ 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) -13.32 -16.18 -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) -9.39 -12.54 -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) -64.40 -67.30 -2.89 O2 - O[18O](g) -67.11 -70.00 -2.89 O[18O] + O2(g) -64.08 -66.97 -2.89 O2 + O[18O](g) -66.78 -69.67 -2.89 O[18O] ------------------ @@ -21313,14 +21309,14 @@ 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 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 -1.6437e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6945e-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 -2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 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 @@ -21338,16 +21334,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.257 Adjusted to redox equilibrium + pe = -2.177 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.538e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21359,8 +21355,8 @@ 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) 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) 3.490e-17 - CH4 3.490e-17 3.496e-17 -16.457 -16.456 0.001 (0) +C(-4) 8.067e-18 + CH4 8.067e-18 8.081e-18 -17.093 -17.093 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) @@ -21389,13 +21385,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.880e-13 - H2 2.440e-13 2.444e-13 -12.613 -12.612 0.001 (0) +H(0) 3.384e-13 + H2 1.692e-13 1.695e-13 -12.772 -12.771 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.159 -67.158 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.558 -69.557 0.001 (0) -[13C](-4) 3.868e-19 - [13C]H4 3.868e-19 3.875e-19 -18.412 -18.412 0.001 (0) + O2 0.000e+00 0.000e+00 -66.841 -66.840 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.240 -69.239 0.001 (0) +[13C](-4) 8.942e-20 + [13C]H4 8.942e-20 8.957e-20 -19.049 -19.048 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) @@ -21414,8 +21410,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.936e-32 - [14C]H4 5.936e-32 5.945e-32 -31.227 -31.226 0.001 (0) +[14C](-4) 1.372e-32 + [14C]H4 1.372e-32 1.374e-32 -31.863 -31.862 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) @@ -21444,22 +21440,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.558 -69.557 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.559 -72.558 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.240 -69.239 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.241 -72.240 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) -15.55 -18.41 -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) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -28.37 -31.23 -2.86 [14C]H4 + [14C]H4(g) -29.00 -31.86 -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) -70.27 -72.56 -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] @@ -21473,14 +21469,14 @@ 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) -13.60 -16.46 -2.86 CH4 + CH4(g) -14.23 -17.09 -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) -9.46 -12.61 -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) -64.27 -67.16 -2.89 O2 - O[18O](g) -66.97 -69.86 -2.89 O[18O] + O2(g) -63.95 -66.84 -2.89 O2 + O[18O](g) -66.65 -69.54 -2.89 O[18O] ------------------ @@ -21587,14 +21583,14 @@ 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 -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 -1.7135e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6191e-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 9.3259e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6653e-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 @@ -21612,16 +21608,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.236 Adjusted to redox equilibrium + pe = -2.185 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 28 + Electrical balance (eq) = -9.410e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21633,8 +21629,8 @@ 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) 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) 2.365e-17 - CH4 2.365e-17 2.369e-17 -16.626 -16.625 0.001 (0) +C(-4) 9.215e-18 + CH4 9.215e-18 9.230e-18 -17.036 -17.035 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) @@ -21663,13 +21659,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.428e-13 - H2 2.214e-13 2.218e-13 -12.655 -12.654 0.001 (0) +H(0) 3.499e-13 + H2 1.749e-13 1.752e-13 -12.757 -12.756 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.074 -67.074 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.473 -69.473 0.001 (0) -[13C](-4) 2.622e-19 - [13C]H4 2.622e-19 2.626e-19 -18.581 -18.581 0.001 (0) + O2 0.000e+00 0.000e+00 -66.870 -66.869 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.269 -69.268 0.001 (0) +[13C](-4) 1.021e-19 + [13C]H4 1.021e-19 1.023e-19 -18.991 -18.990 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) @@ -21688,8 +21684,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.706e-32 - [14C]H4 3.706e-32 3.712e-32 -31.431 -31.430 0.001 (0) +[14C](-4) 1.444e-32 + [14C]H4 1.444e-32 1.446e-32 -31.840 -31.840 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) @@ -21718,22 +21714,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.473 -69.473 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.474 -72.474 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.269 -69.268 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.270 -72.269 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) -15.72 -18.58 -2.86 [13C]H4 + [13C]H4(g) -16.13 -18.99 -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) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 + [14C]H4(g) -28.98 -31.84 -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) -70.18 -72.47 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -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] @@ -21747,14 +21743,14 @@ 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) -13.77 -16.63 -2.86 CH4 + CH4(g) -14.17 -17.03 -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) -9.50 -12.65 -3.15 H2 + H2(g) -9.61 -12.76 -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) -64.18 -67.07 -2.89 O2 - O[18O](g) -66.88 -69.77 -2.89 O[18O] + O2(g) -63.98 -66.87 -2.89 O2 + O[18O](g) -66.68 -69.57 -2.89 O[18O] ------------------ @@ -21861,14 +21857,14 @@ 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 -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 -1.6672e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5676e-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 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6764e-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 @@ -21886,16 +21882,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.228 Adjusted to redox equilibrium + pe = -2.147 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.478e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21907,8 +21903,8 @@ 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) 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) 2.040e-17 - CH4 2.040e-17 2.043e-17 -16.690 -16.690 0.001 (0) +C(-4) 4.639e-18 + CH4 4.639e-18 4.647e-18 -17.334 -17.333 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) @@ -21937,13 +21933,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.267e-13 - H2 2.134e-13 2.137e-13 -12.671 -12.670 0.001 (0) +H(0) 2.947e-13 + H2 1.473e-13 1.476e-13 -12.832 -12.831 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.042 -67.041 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.441 -69.440 0.001 (0) -[13C](-4) 2.261e-19 - [13C]H4 2.261e-19 2.265e-19 -18.646 -18.645 0.001 (0) + O2 0.000e+00 0.000e+00 -66.721 -66.720 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.120 -69.119 0.001 (0) +[13C](-4) 5.142e-20 + [13C]H4 5.142e-20 5.151e-20 -19.289 -19.288 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) @@ -21962,8 +21958,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.944e-32 - [14C]H4 2.944e-32 2.949e-32 -31.531 -31.530 0.001 (0) +[14C](-4) 6.696e-33 + [14C]H4 6.696e-33 6.707e-33 -32.174 -32.173 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) @@ -21992,22 +21988,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.441 -69.440 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.442 -72.441 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.120 -69.119 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.121 -72.120 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) -15.78 -18.64 -2.86 [13C]H4 + [13C]H4(g) -16.43 -19.29 -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) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 + [14C]H4(g) -29.31 -32.17 -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) -70.15 -72.44 -2.29 [18O]2 + [18O]2(g) -69.83 -72.12 -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] @@ -22021,14 +22017,14 @@ 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) -13.83 -16.69 -2.86 CH4 + CH4(g) -14.47 -17.33 -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) -9.52 -12.67 -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) -64.15 -67.04 -2.89 O2 - O[18O](g) -66.85 -69.74 -2.89 O[18O] + O2(g) -63.83 -66.72 -2.89 O2 + O[18O](g) -66.53 -69.42 -2.89 O[18O] ------------------ @@ -22135,14 +22131,14 @@ 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 -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 -1.7004e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7261e-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 -6.2172e-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 @@ -22160,16 +22156,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.206 Adjusted to redox equilibrium + pe = -2.090 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.336e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22181,8 +22177,8 @@ 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) 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) 1.360e-17 - CH4 1.360e-17 1.362e-17 -16.866 -16.866 0.001 (0) +C(-4) 1.612e-18 + CH4 1.612e-18 1.615e-18 -17.793 -17.792 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) @@ -22211,13 +22207,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.856e-13 - H2 1.928e-13 1.931e-13 -12.715 -12.714 0.001 (0) +H(0) 2.263e-13 + H2 1.131e-13 1.133e-13 -12.946 -12.946 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.954 -66.953 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.353 -69.352 0.001 (0) -[13C](-4) 1.508e-19 - [13C]H4 1.508e-19 1.510e-19 -18.822 -18.821 0.001 (0) + O2 0.000e+00 0.000e+00 -66.491 -66.490 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) +[13C](-4) 1.787e-20 + [13C]H4 1.787e-20 1.790e-20 -19.748 -19.747 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) @@ -22236,8 +22232,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.809e-32 - [14C]H4 1.809e-32 1.812e-32 -31.743 -31.742 0.001 (0) +[14C](-4) 2.144e-33 + [14C]H4 2.144e-33 2.147e-33 -32.669 -32.668 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) @@ -22266,22 +22262,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.353 -69.352 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.354 -72.353 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.891 -71.890 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) -15.96 -18.82 -2.86 [13C]H4 + [13C]H4(g) -16.89 -19.75 -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) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 + [14C]H4(g) -29.81 -32.67 -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) -70.06 -72.35 -2.29 [18O]2 + [18O]2(g) -69.60 -71.89 -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] @@ -22295,14 +22291,14 @@ 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) -14.01 -16.87 -2.86 CH4 + CH4(g) -14.93 -17.79 -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) -9.56 -12.71 -3.15 H2 + H2(g) -9.80 -12.95 -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) -64.06 -66.95 -2.89 O2 - O[18O](g) -66.76 -69.65 -2.89 O[18O] + O2(g) -63.60 -66.49 -2.89 O2 + O[18O](g) -66.30 -69.19 -2.89 O[18O] ------------------ @@ -22409,14 +22405,14 @@ 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 -2.5535e-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 -1.7955e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7393e-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 -1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-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 @@ -22434,16 +22430,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.194 Adjusted to redox equilibrium + pe = -2.085 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -9.299e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22455,8 +22451,8 @@ 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) 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) 1.104e-17 - CH4 1.104e-17 1.105e-17 -16.957 -16.957 0.001 (0) +C(-4) 1.476e-18 + CH4 1.476e-18 1.478e-18 -17.831 -17.830 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) @@ -22485,13 +22481,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.660e-13 - H2 1.830e-13 1.833e-13 -12.738 -12.737 0.001 (0) +H(0) 2.213e-13 + H2 1.107e-13 1.108e-13 -12.956 -12.955 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.909 -66.908 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.308 -69.307 0.001 (0) -[13C](-4) 1.223e-19 - [13C]H4 1.223e-19 1.225e-19 -18.913 -18.912 0.001 (0) + O2 0.000e+00 0.000e+00 -66.472 -66.471 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.871 -68.870 0.001 (0) +[13C](-4) 1.636e-20 + [13C]H4 1.636e-20 1.639e-20 -19.786 -19.785 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) @@ -22510,8 +22506,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.352e-32 - [14C]H4 1.352e-32 1.354e-32 -31.869 -31.868 0.001 (0) +[14C](-4) 1.808e-33 + [14C]H4 1.808e-33 1.811e-33 -32.743 -32.742 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) @@ -22540,22 +22536,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.308 -69.307 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.309 -72.308 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.871 -68.870 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.872 -71.871 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) -16.05 -18.91 -2.86 [13C]H4 + [13C]H4(g) -16.93 -19.79 -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) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 + [14C]H4(g) -29.88 -32.74 -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) -70.02 -72.31 -2.29 [18O]2 + [18O]2(g) -69.58 -71.87 -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] @@ -22569,14 +22565,14 @@ 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) -14.10 -16.96 -2.86 CH4 + CH4(g) -14.97 -17.83 -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) -9.59 -12.74 -3.15 H2 + H2(g) -9.81 -12.96 -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) -64.02 -66.91 -2.89 O2 - O[18O](g) -66.72 -69.61 -2.89 O[18O] + O2(g) -63.58 -66.47 -2.89 O2 + O[18O](g) -66.28 -69.17 -2.89 O[18O] ------------------ @@ -22683,14 +22679,14 @@ 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 -3.2196e-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 -1.7393e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8148e-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 -1.1213e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-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 @@ -22708,16 +22704,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.197 Adjusted to redox equilibrium + pe = -2.095 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.355e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22729,8 +22725,8 @@ 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) 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) 1.154e-17 - CH4 1.154e-17 1.156e-17 -16.938 -16.937 0.001 (0) +C(-4) 1.770e-18 + CH4 1.770e-18 1.773e-18 -17.752 -17.751 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) @@ -22759,13 +22755,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.701e-13 - H2 1.851e-13 1.854e-13 -12.733 -12.732 0.001 (0) +H(0) 2.316e-13 + H2 1.158e-13 1.160e-13 -12.936 -12.936 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.919 -66.918 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.318 -69.317 0.001 (0) -[13C](-4) 1.279e-19 - [13C]H4 1.279e-19 1.282e-19 -18.893 -18.892 0.001 (0) + O2 0.000e+00 0.000e+00 -66.511 -66.511 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.910 -68.910 0.001 (0) +[13C](-4) 1.962e-20 + [13C]H4 1.962e-20 1.965e-20 -19.707 -19.707 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) @@ -22784,8 +22780,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.303e-32 - [14C]H4 1.303e-32 1.305e-32 -31.885 -31.884 0.001 (0) +[14C](-4) 1.997e-33 + [14C]H4 1.997e-33 2.001e-33 -32.700 -32.699 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) @@ -22814,22 +22810,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.318 -69.317 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.319 -72.318 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.910 -68.910 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.911 -71.911 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) -16.03 -18.89 -2.86 [13C]H4 + [13C]H4(g) -16.85 -19.71 -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) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.02 -31.88 -2.86 [14C]H4 + [14C]H4(g) -29.84 -32.70 -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) -70.03 -72.32 -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] @@ -22843,14 +22839,14 @@ 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) -14.08 -16.94 -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) -9.58 -12.73 -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) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] ------------------ @@ -22957,14 +22953,14 @@ 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 -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 -1.7276e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6652e-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 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-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 @@ -22982,16 +22978,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.141 Adjusted to redox equilibrium + pe = -2.054 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 + Electrical balance (eq) = -9.396e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23003,8 +22999,8 @@ 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) 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) 4.170e-18 - CH4 4.170e-18 4.177e-18 -17.380 -17.379 0.001 (0) +C(-4) 8.307e-19 + CH4 8.307e-19 8.320e-19 -18.081 -18.080 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) @@ -23033,13 +23029,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.869e-13 - H2 1.435e-13 1.437e-13 -12.843 -12.843 0.001 (0) +H(0) 1.917e-13 + H2 9.585e-14 9.601e-14 -13.018 -13.018 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.697 -66.697 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.096 -69.096 0.001 (0) -[13C](-4) 4.622e-20 - [13C]H4 4.622e-20 4.630e-20 -19.335 -19.334 0.001 (0) + O2 0.000e+00 0.000e+00 -66.347 -66.346 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.746 -68.745 0.001 (0) +[13C](-4) 9.208e-21 + [13C]H4 9.208e-21 9.223e-21 -20.036 -20.035 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) @@ -23058,8 +23054,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.335e-33 - [14C]H4 4.335e-33 4.342e-33 -32.363 -32.362 0.001 (0) +[14C](-4) 8.636e-34 + [14C]H4 8.636e-34 8.650e-34 -33.064 -33.063 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) @@ -23088,22 +23084,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.096 -69.096 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.097 -72.097 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.746 -68.745 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.747 -71.746 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) -16.47 -19.33 -2.86 [13C]H4 + [13C]H4(g) -17.18 -20.04 -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) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.50 -32.36 -2.86 [14C]H4 + [14C]H4(g) -30.20 -33.06 -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) -69.81 -72.10 -2.29 [18O]2 + [18O]2(g) -69.46 -71.75 -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] @@ -23117,14 +23113,14 @@ 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) -14.52 -17.38 -2.86 CH4 + CH4(g) -15.22 -18.08 -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) -9.69 -12.84 -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) -63.80 -66.70 -2.89 O2 - O[18O](g) -66.50 -69.40 -2.89 O[18O] + O2(g) -63.45 -66.35 -2.89 O2 + O[18O](g) -66.15 -69.05 -2.89 O[18O] ------------------ @@ -23231,14 +23227,14 @@ 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 -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 -1.7478e-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 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.8834e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.774e-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 @@ -23256,16 +23252,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.183 Adjusted to redox equilibrium + pe = -2.074 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -9.330e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23277,8 +23273,8 @@ 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) 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) 8.920e-18 - CH4 8.920e-18 8.935e-18 -17.050 -17.049 0.001 (0) +C(-4) 1.195e-18 + CH4 1.195e-18 1.197e-18 -17.923 -17.922 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) @@ -23307,13 +23303,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.470e-13 - H2 1.735e-13 1.738e-13 -12.761 -12.760 0.001 (0) +H(0) 2.100e-13 + H2 1.050e-13 1.051e-13 -12.979 -12.978 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.863 -66.862 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.262 -69.261 0.001 (0) -[13C](-4) 9.888e-20 - [13C]H4 9.888e-20 9.904e-20 -19.005 -19.004 0.001 (0) + O2 0.000e+00 0.000e+00 -66.426 -66.425 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.825 -68.824 0.001 (0) +[13C](-4) 1.325e-20 + [13C]H4 1.325e-20 1.327e-20 -19.878 -19.877 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) @@ -23332,8 +23328,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.543e-33 - [14C]H4 8.543e-33 8.557e-33 -32.068 -32.068 0.001 (0) +[14C](-4) 1.145e-33 + [14C]H4 1.145e-33 1.146e-33 -32.941 -32.941 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) @@ -23362,22 +23358,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.262 -69.261 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.263 -72.262 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.825 -68.824 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.826 -71.825 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) -16.14 -19.00 -2.86 [13C]H4 + [13C]H4(g) -17.02 -19.88 -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) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.21 -32.07 -2.86 [14C]H4 + [14C]H4(g) -30.08 -32.94 -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) -69.97 -72.26 -2.29 [18O]2 + [18O]2(g) -69.54 -71.83 -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] @@ -23391,14 +23387,14 @@ 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) -14.19 -17.05 -2.86 CH4 + CH4(g) -15.06 -17.92 -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) -9.61 -12.76 -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) -63.97 -66.86 -2.89 O2 - O[18O](g) -66.67 -69.56 -2.89 O[18O] + O2(g) -63.53 -66.43 -2.89 O2 + O[18O](g) -66.23 -69.13 -2.89 O[18O] ------------------ @@ -23505,14 +23501,14 @@ 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 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 -1.8622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7228e-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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.088e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-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 @@ -23530,16 +23526,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.178 Adjusted to redox equilibrium + pe = -2.057 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 37 + Electrical balance (eq) = -9.368e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23551,8 +23547,8 @@ 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) 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) 8.102e-18 - CH4 8.102e-18 8.115e-18 -17.091 -17.091 0.001 (0) +C(-4) 8.750e-19 + CH4 8.750e-19 8.764e-19 -18.058 -18.057 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) @@ -23581,13 +23577,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.388e-13 - H2 1.694e-13 1.697e-13 -12.771 -12.770 0.001 (0) +H(0) 1.942e-13 + H2 9.710e-14 9.726e-14 -13.013 -13.012 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.842 -66.841 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.241 -69.240 0.001 (0) -[13C](-4) 8.981e-20 - [13C]H4 8.981e-20 8.995e-20 -19.047 -19.046 0.001 (0) + O2 0.000e+00 0.000e+00 -66.358 -66.358 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.757 -68.757 0.001 (0) +[13C](-4) 9.699e-21 + [13C]H4 9.699e-21 9.715e-21 -20.013 -20.013 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) @@ -23606,8 +23602,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.148e-33 - [14C]H4 7.148e-33 7.160e-33 -32.146 -32.145 0.001 (0) +[14C](-4) 7.720e-34 + [14C]H4 7.720e-34 7.733e-34 -33.112 -33.112 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) @@ -23636,22 +23632,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.241 -69.240 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.242 -72.241 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.757 -68.757 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.758 -71.758 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) -16.19 -19.05 -2.86 [13C]H4 + [13C]H4(g) -17.15 -20.01 -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) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.29 -32.15 -2.86 [14C]H4 + [14C]H4(g) -30.25 -33.11 -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) -69.95 -72.24 -2.29 [18O]2 + [18O]2(g) -69.47 -71.76 -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] @@ -23665,14 +23661,14 @@ 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) -14.23 -17.09 -2.86 CH4 + CH4(g) -15.20 -18.06 -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) -9.62 -12.77 -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) -63.95 -66.84 -2.89 O2 - O[18O](g) -66.65 -69.54 -2.89 O[18O] + O2(g) -63.47 -66.36 -2.89 O2 + O[18O](g) -66.17 -69.06 -2.89 O[18O] ------------------ @@ -23779,14 +23775,14 @@ 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 -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 -1.7202e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.783e-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 7.5495e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-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 @@ -23804,16 +23800,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.175 Adjusted to redox equilibrium + pe = -2.117 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -9.373e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23825,8 +23821,8 @@ 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) 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) 7.759e-18 - CH4 7.759e-18 7.771e-18 -17.110 -17.110 0.001 (0) +C(-4) 2.664e-18 + CH4 2.664e-18 2.668e-18 -17.575 -17.574 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) @@ -23855,13 +23851,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.351e-13 - H2 1.676e-13 1.678e-13 -12.776 -12.775 0.001 (0) +H(0) 2.565e-13 + H2 1.283e-13 1.285e-13 -12.892 -12.891 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.832 -66.832 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.231 -69.231 0.001 (0) -[13C](-4) 8.600e-20 - [13C]H4 8.600e-20 8.614e-20 -19.065 -19.065 0.001 (0) + O2 0.000e+00 0.000e+00 -66.600 -66.599 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.999 -68.998 0.001 (0) +[13C](-4) 2.952e-20 + [13C]H4 2.952e-20 2.957e-20 -19.530 -19.529 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) @@ -23880,8 +23876,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.306e-33 - [14C]H4 6.306e-33 6.316e-33 -32.200 -32.200 0.001 (0) +[14C](-4) 2.165e-33 + [14C]H4 2.165e-33 2.168e-33 -32.665 -32.664 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) @@ -23910,22 +23906,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.231 -69.231 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.232 -72.232 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.999 -68.998 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.000 -71.999 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) -16.20 -19.06 -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) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.34 -32.20 -2.86 [14C]H4 + [14C]H4(g) -29.80 -32.66 -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) -69.94 -72.23 -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] @@ -23939,14 +23935,14 @@ 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) -14.25 -17.11 -2.86 CH4 + CH4(g) -14.71 -17.57 -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) -9.63 -12.78 -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) -63.94 -66.83 -2.89 O2 - O[18O](g) -66.64 -69.53 -2.89 O[18O] + O2(g) -63.71 -66.60 -2.89 O2 + O[18O](g) -66.41 -69.30 -2.89 O[18O] ------------------ @@ -24053,14 +24049,14 @@ 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 -5.4401e-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 -1.8628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8524e-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 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-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 @@ -24078,16 +24074,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.195 Adjusted to redox equilibrium + pe = -2.143 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -9.506e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24099,8 +24095,8 @@ 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) 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) 1.116e-17 - CH4 1.116e-17 1.117e-17 -16.952 -16.952 0.001 (0) +C(-4) 4.290e-18 + CH4 4.290e-18 4.297e-18 -17.368 -17.367 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) @@ -24129,13 +24125,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.670e-13 - H2 1.835e-13 1.838e-13 -12.736 -12.736 0.001 (0) +H(0) 2.890e-13 + H2 1.445e-13 1.447e-13 -12.840 -12.839 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.911 -66.910 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.310 -69.309 0.001 (0) -[13C](-4) 1.237e-19 - [13C]H4 1.237e-19 1.239e-19 -18.908 -18.907 0.001 (0) + O2 0.000e+00 0.000e+00 -66.704 -66.703 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.103 -69.102 0.001 (0) +[13C](-4) 4.755e-20 + [13C]H4 4.755e-20 4.763e-20 -19.323 -19.322 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) @@ -24154,8 +24150,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.353e-33 - [14C]H4 8.353e-33 8.367e-33 -32.078 -32.077 0.001 (0) +[14C](-4) 3.212e-33 + [14C]H4 3.212e-33 3.217e-33 -32.493 -32.493 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) @@ -24184,22 +24180,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.310 -69.309 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.311 -72.310 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.103 -69.102 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.104 -72.103 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) -16.05 -18.91 -2.86 [13C]H4 + [13C]H4(g) -16.46 -19.32 -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) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.22 -32.08 -2.86 [14C]H4 + [14C]H4(g) -29.63 -32.49 -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) -70.02 -72.31 -2.29 [18O]2 + [18O]2(g) -69.81 -72.10 -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] @@ -24213,14 +24209,14 @@ 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) -14.09 -16.95 -2.86 CH4 + CH4(g) -14.51 -17.37 -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) -9.69 -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) -64.02 -66.91 -2.89 O2 - O[18O](g) -66.72 -69.61 -2.89 O[18O] + O2(g) -63.81 -66.70 -2.89 O2 + O[18O](g) -66.51 -69.40 -2.89 O[18O] ------------------ @@ -24311,7 +24307,7 @@ Calcite 5.00e-04 R(14C) HCO3- 7.01837e-16 0.059686 pmc R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11650e-02 -1.3569 permil - R(14C) CO3-2 6.99824e-16 0.059514 pmc + R(14C) CO3-2 6.99824e-16 0.059515 pmc R(13C) CH4(aq) 1.10846e-02 -8.5472 permil R(14C) CH4(aq) 6.89782e-16 0.058661 pmc R(18O) Calcite 2.05265e-03 23.661 permil @@ -24327,14 +24323,14 @@ 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 -2.2204e-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 -1.5983e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7302e-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 5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-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 @@ -24352,16 +24348,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.225 Adjusted to redox equilibrium + pe = -2.172 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 32 + Electrical balance (eq) = -9.356e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24373,8 +24369,8 @@ 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) 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) 1.939e-17 - CH4 1.939e-17 1.943e-17 -16.712 -16.712 0.001 (0) +C(-4) 7.292e-18 + CH4 7.292e-18 7.304e-18 -17.137 -17.136 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) @@ -24403,13 +24399,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.214e-13 - H2 2.107e-13 2.110e-13 -12.676 -12.676 0.001 (0) +H(0) 3.300e-13 + H2 1.650e-13 1.653e-13 -12.783 -12.782 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.031 -67.030 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.430 -69.429 0.001 (0) -[13C](-4) 2.150e-19 - [13C]H4 2.150e-19 2.153e-19 -18.668 -18.667 0.001 (0) + O2 0.000e+00 0.000e+00 -66.819 -66.818 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.218 -69.217 0.001 (0) +[13C](-4) 8.083e-20 + [13C]H4 8.083e-20 8.096e-20 -19.092 -19.092 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) @@ -24428,8 +24424,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.338e-32 - [14C]H4 1.338e-32 1.340e-32 -31.874 -31.873 0.001 (0) +[14C](-4) 5.030e-33 + [14C]H4 5.030e-33 5.038e-33 -32.298 -32.298 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) @@ -24458,22 +24454,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.430 -69.429 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.431 -72.431 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.218 -69.217 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.219 -72.218 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) -15.81 -18.67 -2.86 [13C]H4 + [13C]H4(g) -16.23 -19.09 -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) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 + [14C]H4(g) -29.44 -32.30 -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) -70.14 -72.43 -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] @@ -24487,14 +24483,14 @@ 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) -13.85 -16.71 -2.86 CH4 + CH4(g) -14.28 -17.14 -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) -9.53 -12.68 -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) -64.14 -67.03 -2.89 O2 - O[18O](g) -66.84 -69.73 -2.89 O[18O] + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] ------------------ @@ -24601,14 +24597,14 @@ 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 -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 -1.8102e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6548e-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 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.4869e-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 @@ -24626,15 +24622,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.222 Adjusted to redox equilibrium + pe = -2.162 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -9.259e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24647,8 +24643,8 @@ 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) 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) 1.821e-17 - CH4 1.821e-17 1.824e-17 -16.740 -16.739 0.001 (0) +C(-4) 6.114e-18 + CH4 6.114e-18 6.124e-18 -17.214 -17.213 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) @@ -24677,13 +24673,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.148e-13 - H2 2.074e-13 2.077e-13 -12.683 -12.682 0.001 (0) +H(0) 3.158e-13 + H2 1.579e-13 1.581e-13 -12.802 -12.801 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.017 -67.017 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.416 -69.416 0.001 (0) -[13C](-4) 2.018e-19 - [13C]H4 2.018e-19 2.022e-19 -18.695 -18.694 0.001 (0) + O2 0.000e+00 0.000e+00 -66.781 -66.780 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.180 -69.179 0.001 (0) +[13C](-4) 6.777e-20 + [13C]H4 6.777e-20 6.788e-20 -19.169 -19.168 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) @@ -24702,8 +24698,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.157e-32 - [14C]H4 1.157e-32 1.159e-32 -31.937 -31.936 0.001 (0) +[14C](-4) 3.885e-33 + [14C]H4 3.885e-33 3.892e-33 -32.411 -32.410 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) @@ -24732,22 +24728,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.416 -69.416 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.418 -72.417 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.180 -69.179 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.181 -72.180 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) -15.83 -18.69 -2.86 [13C]H4 + [13C]H4(g) -16.31 -19.17 -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) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.08 -31.94 -2.86 [14C]H4 + [14C]H4(g) -29.55 -32.41 -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) -70.13 -72.42 -2.29 [18O]2 + [18O]2(g) -69.89 -72.18 -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] @@ -24761,14 +24757,14 @@ 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) -13.88 -16.74 -2.86 CH4 + CH4(g) -14.35 -17.21 -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) -9.53 -12.68 -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) -64.12 -67.02 -2.89 O2 - O[18O](g) -66.82 -69.72 -2.89 O[18O] + O2(g) -63.89 -66.78 -2.89 O2 + O[18O](g) -66.59 -69.48 -2.89 O[18O] ------------------ @@ -24875,14 +24871,14 @@ 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 -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 -1.6687e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7145e-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 6.6613e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-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 @@ -24900,16 +24896,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.252 Adjusted to redox equilibrium + pe = -2.181 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -9.243e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24921,8 +24917,8 @@ 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) 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) 3.172e-17 - CH4 3.172e-17 3.178e-17 -16.499 -16.498 0.001 (0) +C(-4) 8.632e-18 + CH4 8.632e-18 8.646e-18 -17.064 -17.063 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) @@ -24951,13 +24947,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.766e-13 - H2 2.383e-13 2.387e-13 -12.623 -12.622 0.001 (0) +H(0) 3.442e-13 + H2 1.721e-13 1.724e-13 -12.764 -12.764 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.138 -67.137 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.537 -69.536 0.001 (0) -[13C](-4) 3.516e-19 - [13C]H4 3.516e-19 3.522e-19 -18.454 -18.453 0.001 (0) + O2 0.000e+00 0.000e+00 -66.855 -66.855 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.254 -69.254 0.001 (0) +[13C](-4) 9.568e-20 + [13C]H4 9.568e-20 9.584e-20 -19.019 -19.018 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) @@ -24976,8 +24972,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.857e-32 - [14C]H4 1.857e-32 1.860e-32 -31.731 -31.730 0.001 (0) +[14C](-4) 5.053e-33 + [14C]H4 5.053e-33 5.061e-33 -32.296 -32.296 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) @@ -25006,22 +25002,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.537 -69.536 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.538 -72.537 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.254 -69.254 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.255 -72.255 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) -15.59 -18.45 -2.86 [13C]H4 + [13C]H4(g) -16.16 -19.02 -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) -28.87 -31.73 -2.86 [14C]H4 + [14C]H4(g) -29.44 -32.30 -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) -70.25 -72.54 -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] @@ -25035,14 +25031,14 @@ 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) -13.64 -16.50 -2.86 CH4 + CH4(g) -14.20 -17.06 -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) -9.47 -12.62 -3.15 H2 + H2(g) -9.61 -12.76 -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) -64.24 -67.14 -2.89 O2 - O[18O](g) -66.95 -69.84 -2.89 O[18O] + O2(g) -63.96 -66.85 -2.89 O2 + O[18O](g) -66.66 -69.55 -2.89 O[18O] ------------------ @@ -25126,7 +25122,7 @@ Calcite 5.00e-04 R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(13C) CO2(aq) 1.10847e-02 -8.5445 permil - R(14C) CO2(aq) 5.39278e-16 0.045861 pmc + R(14C) CO2(aq) 5.39279e-16 0.045861 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.985 permil R(13C) HCO3- 1.11811e-02 0.081082 permil @@ -25135,7 +25131,7 @@ Calcite 5.00e-04 R(13C) CO3-2 1.11651e-02 -1.3541 permil R(14C) CO3-2 5.47129e-16 0.046529 pmc R(13C) CH4(aq) 1.10847e-02 -8.5445 permil - R(14C) CH4(aq) 5.39278e-16 0.045861 pmc + R(14C) CH4(aq) 5.39279e-16 0.045861 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.12033e-02 2.0619 permil R(14C) Calcite 5.50878e-16 0.046848 pmc @@ -25149,14 +25145,14 @@ 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 -7.9936e-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 -1.7887e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6258e-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 -5.4401e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-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 @@ -25174,16 +25170,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.253 Adjusted to redox equilibrium + pe = -2.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -9.065e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25195,8 +25191,8 @@ 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) 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) 3.262e-17 - CH4 3.262e-17 3.268e-17 -16.486 -16.486 0.001 (0) +C(-4) 1.063e-17 + CH4 1.063e-17 1.065e-17 -16.974 -16.973 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) @@ -25225,13 +25221,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.799e-13 - H2 2.399e-13 2.403e-13 -12.620 -12.619 0.001 (0) +H(0) 3.626e-13 + H2 1.813e-13 1.816e-13 -12.742 -12.741 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.144 -67.143 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.543 -69.542 0.001 (0) -[13C](-4) 3.616e-19 - [13C]H4 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) + O2 0.000e+00 0.000e+00 -66.901 -66.900 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.300 -69.299 0.001 (0) +[13C](-4) 1.178e-19 + [13C]H4 1.178e-19 1.180e-19 -18.929 -18.928 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) @@ -25250,8 +25246,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.759e-32 - [14C]H4 1.759e-32 1.762e-32 -31.755 -31.754 0.001 (0) +[14C](-4) 5.731e-33 + [14C]H4 5.731e-33 5.741e-33 -32.242 -32.241 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) @@ -25280,22 +25276,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.543 -69.542 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.544 -72.543 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.300 -69.299 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.301 -72.300 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) -15.58 -18.44 -2.86 [13C]H4 + [13C]H4(g) -16.07 -18.93 -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) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 + [14C]H4(g) -29.38 -32.24 -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) -70.25 -72.54 -2.29 [18O]2 + [18O]2(g) -70.01 -72.30 -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] @@ -25309,14 +25305,14 @@ 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) -13.63 -16.49 -2.86 CH4 + CH4(g) -14.11 -16.97 -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) -9.47 -12.62 -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) -64.25 -67.14 -2.89 O2 - O[18O](g) -66.95 -69.84 -2.89 O[18O] + O2(g) -64.01 -66.90 -2.89 O2 + O[18O](g) -66.71 -69.60 -2.89 O[18O] ------------------ @@ -25423,14 +25419,14 @@ 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 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 -1.7533e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.587e-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 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3434e-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 @@ -25448,16 +25444,16 @@ 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 = -2.247 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -8.939e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25469,8 +25465,8 @@ 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) 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) 4.721e-17 - CH4 4.721e-17 4.729e-17 -16.326 -16.325 0.001 (0) +C(-4) 2.916e-17 + CH4 2.916e-17 2.921e-17 -16.535 -16.534 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) @@ -25499,13 +25495,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.263e-13 - H2 2.632e-13 2.636e-13 -12.580 -12.579 0.001 (0) +H(0) 4.666e-13 + H2 2.333e-13 2.337e-13 -12.632 -12.631 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.224 -67.224 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.623 -69.623 0.001 (0) -[13C](-4) 5.233e-19 - [13C]H4 5.233e-19 5.241e-19 -18.281 -18.281 0.001 (0) + O2 0.000e+00 0.000e+00 -67.120 -67.119 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.519 -69.518 0.001 (0) +[13C](-4) 3.233e-19 + [13C]H4 3.233e-19 3.238e-19 -18.490 -18.490 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) @@ -25524,8 +25520,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.345e-32 - [14C]H4 2.345e-32 2.349e-32 -31.630 -31.629 0.001 (0) +[14C](-4) 1.449e-32 + [14C]H4 1.449e-32 1.451e-32 -31.839 -31.838 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) @@ -25554,22 +25550,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.623 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.624 -72.624 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.519 -69.518 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.520 -72.519 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) -15.63 -18.49 -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) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -28.77 -31.63 -2.86 [14C]H4 + [14C]H4(g) -28.98 -31.84 -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) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -70.23 -72.52 -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] @@ -25583,14 +25579,14 @@ 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) -13.67 -16.53 -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) -9.43 -12.58 -3.15 H2 + H2(g) -9.48 -12.63 -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) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.23 -67.12 -2.89 O2 + O[18O](g) -66.93 -69.82 -2.89 O[18O] ------------------ @@ -25697,14 +25693,14 @@ 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 -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 -1.7628e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7758e-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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.4211e-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 @@ -25722,16 +25718,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.263 Adjusted to redox equilibrium + pe = -2.256 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -9.135e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25743,8 +25739,8 @@ 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) 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) 3.927e-17 - CH4 3.927e-17 3.934e-17 -16.406 -16.405 0.001 (0) +C(-4) 3.434e-17 + CH4 3.434e-17 3.440e-17 -16.464 -16.463 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) @@ -25773,13 +25769,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.027e-13 - H2 2.513e-13 2.518e-13 -12.600 -12.599 0.001 (0) +H(0) 4.861e-13 + H2 2.431e-13 2.435e-13 -12.614 -12.614 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.184 -67.184 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.583 -69.583 0.001 (0) -[13C](-4) 4.353e-19 - [13C]H4 4.353e-19 4.361e-19 -18.361 -18.360 0.001 (0) + O2 0.000e+00 0.000e+00 -67.155 -67.155 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.554 -69.554 0.001 (0) +[13C](-4) 3.807e-19 + [13C]H4 3.807e-19 3.813e-19 -18.419 -18.419 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) @@ -25798,8 +25794,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.797e-32 - [14C]H4 1.797e-32 1.800e-32 -31.745 -31.745 0.001 (0) +[14C](-4) 1.572e-32 + [14C]H4 1.572e-32 1.574e-32 -31.804 -31.803 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) @@ -25828,22 +25824,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.583 -69.583 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.584 -72.584 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.554 -69.554 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.555 -72.555 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) -15.50 -18.36 -2.86 [13C]H4 + [13C]H4(g) -15.56 -18.42 -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) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 + [14C]H4(g) -28.94 -31.80 -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) -70.29 -72.58 -2.29 [18O]2 + [18O]2(g) -70.26 -72.55 -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] @@ -25857,14 +25853,14 @@ 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) -13.55 -16.41 -2.86 CH4 + CH4(g) -13.60 -16.46 -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) -9.45 -12.60 -3.15 H2 + H2(g) -9.46 -12.61 -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) -64.29 -67.18 -2.89 O2 - O[18O](g) -66.99 -69.88 -2.89 O[18O] + O2(g) -64.26 -67.15 -2.89 O2 + O[18O](g) -66.96 -69.85 -2.89 O[18O] ------------------ @@ -25951,7 +25947,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.21613e-16 0.035855 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9846 permil - R(13C) HCO3- 1.11811e-02 0.083254 permil + R(13C) HCO3- 1.11811e-02 0.083255 permil R(14C) HCO3- 4.28981e-16 0.036481 pmc R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11651e-02 -1.352 permil @@ -25971,14 +25967,14 @@ 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 -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 -1.5352e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.552e-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 -6.8834e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2323e-11 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 @@ -25996,16 +25992,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.284 Adjusted to redox equilibrium + pe = -2.291 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -9.229e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26017,8 +26013,8 @@ 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) 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) 5.705e-17 - CH4 5.705e-17 5.714e-17 -16.244 -16.243 0.001 (0) +C(-4) 6.514e-17 + CH4 6.514e-17 6.525e-17 -16.186 -16.185 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) @@ -26047,13 +26043,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.519e-13 - H2 2.759e-13 2.764e-13 -12.559 -12.558 0.001 (0) +H(0) 5.705e-13 + H2 2.852e-13 2.857e-13 -12.545 -12.544 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.266 -67.265 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.664 -69.664 0.001 (0) -[13C](-4) 6.324e-19 - [13C]H4 6.324e-19 6.334e-19 -18.199 -18.198 0.001 (0) + O2 0.000e+00 0.000e+00 -67.294 -67.294 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.693 -69.693 0.001 (0) +[13C](-4) 7.221e-19 + [13C]H4 7.221e-19 7.233e-19 -18.141 -18.141 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) @@ -26072,8 +26068,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.405e-32 - [14C]H4 2.405e-32 2.409e-32 -31.619 -31.618 0.001 (0) +[14C](-4) 2.746e-32 + [14C]H4 2.746e-32 2.751e-32 -31.561 -31.561 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) @@ -26102,22 +26098,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.664 -69.664 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.666 -72.665 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.693 -69.693 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.694 -72.694 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) -15.34 -18.20 -2.86 [13C]H4 + [13C]H4(g) -15.28 -18.14 -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) -28.76 -31.62 -2.86 [14C]H4 + [14C]H4(g) -28.70 -31.56 -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) -70.37 -72.66 -2.29 [18O]2 + [18O]2(g) -70.40 -72.69 -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] @@ -26131,14 +26127,14 @@ 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) -13.38 -16.24 -2.86 CH4 + CH4(g) -13.33 -16.19 -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) -9.41 -12.56 -3.15 H2 + H2(g) -9.39 -12.54 -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) -64.37 -67.26 -2.89 O2 - O[18O](g) -67.07 -69.96 -2.89 O[18O] + O2(g) -64.40 -67.29 -2.89 O2 + O[18O](g) -67.10 -69.99 -2.89 O[18O] ------------------ @@ -26245,14 +26241,14 @@ 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 1.1102e-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 -1.6922e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9063e-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 1.5543e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-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 @@ -26270,16 +26266,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.318 Adjusted to redox equilibrium + pe = -2.324 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -9.240e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26291,8 +26287,8 @@ 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) 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) 1.086e-16 - CH4 1.086e-16 1.088e-16 -15.964 -15.963 0.001 (0) +C(-4) 1.211e-16 + CH4 1.211e-16 1.213e-16 -15.917 -15.916 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) @@ -26321,13 +26317,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.482e-13 - H2 3.241e-13 3.246e-13 -12.489 -12.489 0.001 (0) +H(0) 6.661e-13 + H2 3.331e-13 3.336e-13 -12.477 -12.477 0.001 (0) O(0) 0.000e+00 - 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 -17.919 -17.919 0.001 (0) + O2 0.000e+00 0.000e+00 -67.429 -67.428 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.828 -69.827 0.001 (0) +[13C](-4) 1.343e-18 + [13C]H4 1.343e-18 1.345e-18 -17.872 -17.871 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) @@ -26346,8 +26342,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.218e-32 - [14C]H4 4.218e-32 4.225e-32 -31.375 -31.374 0.001 (0) +[14C](-4) 4.704e-32 + [14C]H4 4.704e-32 4.712e-32 -31.327 -31.327 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) @@ -26376,22 +26372,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.804 -69.804 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.805 -72.805 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.828 -69.827 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.829 -72.828 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) -15.01 -17.87 -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) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 + [14C]H4(g) -28.47 -31.33 -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) -70.51 -72.80 -2.29 [18O]2 + [18O]2(g) -70.54 -72.83 -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] @@ -26405,14 +26401,14 @@ 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) -13.06 -15.92 -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) -9.34 -12.49 -3.15 H2 + H2(g) -9.33 -12.48 -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) -64.51 -67.40 -2.89 O2 - O[18O](g) -67.21 -70.10 -2.89 O[18O] + O2(g) -64.54 -67.43 -2.89 O2 + O[18O](g) -67.24 -70.13 -2.89 O[18O] ------------------ @@ -26519,14 +26515,14 @@ 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 -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 -1.5415e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5481e-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 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-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 @@ -26544,16 +26540,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.336 Adjusted to redox equilibrium + pe = -2.333 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 22 + Electrical balance (eq) = -9.244e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26565,8 +26561,8 @@ 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) 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) 1.513e-16 - CH4 1.513e-16 1.516e-16 -15.820 -15.819 0.001 (0) +C(-4) 1.433e-16 + CH4 1.433e-16 1.435e-16 -15.844 -15.843 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) @@ -26595,13 +26591,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.043e-13 - H2 3.521e-13 3.527e-13 -12.453 -12.453 0.001 (0) +H(0) 6.947e-13 + H2 3.474e-13 3.479e-13 -12.459 -12.458 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.477 -67.477 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.876 -69.876 0.001 (0) -[13C](-4) 1.677e-18 - [13C]H4 1.677e-18 1.680e-18 -17.775 -17.775 0.001 (0) + O2 0.000e+00 0.000e+00 -67.465 -67.465 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.864 -69.864 0.001 (0) +[13C](-4) 1.588e-18 + [13C]H4 1.588e-18 1.591e-18 -17.799 -17.798 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) @@ -26620,8 +26616,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.414e-32 - [14C]H4 5.414e-32 5.423e-32 -31.266 -31.266 0.001 (0) +[14C](-4) 5.127e-32 + [14C]H4 5.127e-32 5.136e-32 -31.290 -31.289 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) @@ -26650,22 +26646,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.876 -69.876 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.877 -72.877 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.864 -69.864 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.866 -72.865 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) -14.94 -17.80 -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) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [14C]H4(g) -28.43 -31.29 -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) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -70.57 -72.86 -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] @@ -26679,14 +26675,14 @@ 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) -12.98 -15.84 -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) -9.30 -12.45 -3.15 H2 + H2(g) -9.31 -12.46 -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) -64.58 -67.48 -2.89 O2 - O[18O](g) -67.28 -70.18 -2.89 O[18O] + O2(g) -64.57 -67.46 -2.89 O2 + O[18O](g) -67.27 -70.16 -2.89 O[18O] ------------------ @@ -26793,14 +26789,14 @@ 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 -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 -1.5589e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6982e-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 -6.3283e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5543e-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 @@ -26818,16 +26814,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.329 Adjusted to redox equilibrium + pe = -2.335 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -9.241e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26839,8 +26835,8 @@ 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) 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) 1.316e-16 - CH4 1.316e-16 1.318e-16 -15.881 -15.880 0.001 (0) +C(-4) 1.475e-16 + CH4 1.475e-16 1.478e-16 -15.831 -15.830 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) @@ -26869,13 +26865,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.801e-13 - H2 3.401e-13 3.406e-13 -12.468 -12.468 0.001 (0) +H(0) 6.998e-13 + H2 3.499e-13 3.505e-13 -12.456 -12.455 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.447 -67.446 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.846 -69.845 0.001 (0) -[13C](-4) 1.459e-18 - [13C]H4 1.459e-18 1.461e-18 -17.836 -17.835 0.001 (0) + O2 0.000e+00 0.000e+00 -67.472 -67.471 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.871 -69.870 0.001 (0) +[13C](-4) 1.635e-18 + [13C]H4 1.635e-18 1.638e-18 -17.786 -17.786 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) @@ -26894,8 +26890,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.338e-32 - [14C]H4 4.338e-32 4.345e-32 -31.363 -31.362 0.001 (0) +[14C](-4) 4.863e-32 + [14C]H4 4.863e-32 4.871e-32 -31.313 -31.312 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) @@ -26924,22 +26920,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.846 -69.845 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.847 -72.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.871 -69.870 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.872 -72.871 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) -14.98 -17.84 -2.86 [13C]H4 + [13C]H4(g) -14.93 -17.79 -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) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 + [14C]H4(g) -28.45 -31.31 -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) -70.56 -72.85 -2.29 [18O]2 + [18O]2(g) -70.58 -72.87 -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] @@ -26953,14 +26949,14 @@ 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) -13.02 -15.88 -2.86 CH4 + CH4(g) -12.97 -15.83 -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) -9.32 -12.47 -3.15 H2 + H2(g) -9.31 -12.46 -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) -64.55 -67.45 -2.89 O2 - O[18O](g) -67.25 -70.15 -2.89 O[18O] + O2(g) -64.58 -67.47 -2.89 O2 + O[18O](g) -67.28 -70.17 -2.89 O[18O] ------------------ @@ -27067,14 +27063,14 @@ 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 -8.4377e-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 -1.7293e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7411e-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 -7.9936e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.8208e-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 @@ -27092,15 +27088,15 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.345 Adjusted to redox equilibrium + pe = -2.351 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Electrical balance (eq) = -9.177e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 29 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27113,8 +27109,8 @@ 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) 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) 1.772e-16 - CH4 1.772e-16 1.775e-16 -15.752 -15.751 0.001 (0) +C(-4) 1.977e-16 + CH4 1.977e-16 1.980e-16 -15.704 -15.703 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) @@ -27143,13 +27139,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.326e-13 - H2 3.663e-13 3.669e-13 -12.436 -12.435 0.001 (0) +H(0) 7.529e-13 + H2 3.765e-13 3.771e-13 -12.424 -12.424 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.512 -67.511 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.911 -69.910 0.001 (0) -[13C](-4) 1.964e-18 - [13C]H4 1.964e-18 1.968e-18 -17.707 -17.706 0.001 (0) + O2 0.000e+00 0.000e+00 -67.535 -67.535 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.934 -69.934 0.001 (0) +[13C](-4) 2.191e-18 + [13C]H4 2.191e-18 2.195e-18 -17.659 -17.659 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) @@ -27168,8 +27164,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.381e-32 - [14C]H4 5.381e-32 5.390e-32 -31.269 -31.268 0.001 (0) +[14C](-4) 6.003e-32 + [14C]H4 6.003e-32 6.013e-32 -31.222 -31.221 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) @@ -27198,22 +27194,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.911 -69.910 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.912 -72.911 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.934 -69.934 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.935 -72.935 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) -14.80 -17.66 -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) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [14C]H4(g) -28.36 -31.22 -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) -70.62 -72.91 -2.29 [18O]2 + [18O]2(g) -70.64 -72.93 -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] @@ -27227,14 +27223,14 @@ 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) -12.89 -15.75 -2.86 CH4 + CH4(g) -12.84 -15.70 -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) -9.29 -12.44 -3.15 H2 + H2(g) -9.27 -12.42 -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) -64.62 -67.51 -2.89 O2 - O[18O](g) -67.32 -70.21 -2.89 O[18O] + O2(g) -64.64 -67.53 -2.89 O2 + O[18O](g) -67.34 -70.23 -2.89 O[18O] ------------------ @@ -27341,14 +27337,14 @@ 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 -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 -1.8597e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6707e-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 2.2204e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-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 @@ -27366,16 +27362,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.359 Adjusted to redox equilibrium + pe = -2.367 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.577e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -9.127e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27387,8 +27383,8 @@ 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) 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) 2.306e-16 - CH4 2.306e-16 2.310e-16 -15.637 -15.636 0.001 (0) +C(-4) 2.674e-16 + CH4 2.674e-16 2.679e-16 -15.573 -15.572 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) @@ -27417,13 +27413,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.825e-13 - H2 3.913e-13 3.919e-13 -12.408 -12.407 0.001 (0) +H(0) 8.120e-13 + H2 4.060e-13 4.067e-13 -12.391 -12.391 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.569 -67.568 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.968 -69.967 0.001 (0) -[13C](-4) 2.557e-18 - [13C]H4 2.557e-18 2.561e-18 -17.592 -17.592 0.001 (0) + O2 0.000e+00 0.000e+00 -67.601 -67.600 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.000 -69.999 0.001 (0) +[13C](-4) 2.965e-18 + [13C]H4 2.965e-18 2.969e-18 -17.528 -17.527 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) @@ -27442,8 +27438,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.452e-32 - [14C]H4 6.452e-32 6.462e-32 -31.190 -31.190 0.001 (0) +[14C](-4) 7.481e-32 + [14C]H4 7.481e-32 7.494e-32 -31.126 -31.125 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) @@ -27472,22 +27468,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.968 -69.967 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.969 -72.968 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -70.000 -69.999 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -73.001 -73.000 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) -14.73 -17.59 -2.86 [13C]H4 + [13C]H4(g) -14.67 -17.53 -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) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 + [14C]H4(g) -28.27 -31.13 -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) -70.68 -72.97 -2.29 [18O]2 + [18O]2(g) -70.71 -73.00 -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] @@ -27501,14 +27497,14 @@ 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) -12.78 -15.64 -2.86 CH4 + CH4(g) -12.71 -15.57 -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) -9.26 -12.41 -3.15 H2 + H2(g) -9.24 -12.39 -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) -64.68 -67.57 -2.89 O2 - O[18O](g) -67.38 -70.27 -2.89 O[18O] + O2(g) -64.71 -67.60 -2.89 O2 + O[18O](g) -67.41 -70.30 -2.89 O[18O] ------------------ @@ -27759,7 +27755,7 @@ Calcite 0.00e+00 R(13C) CO3-2 1.09941e-02 -16.645 permil R(14C) CO3-2 1.04849e-12 89.166 pmc R(13C) CH4(aq) 1.09149e-02 -23.725 permil - R(14C) CH4(aq) 0.00000e+00 0 pmc + R(14C) CH4(aq) 1.03345e-12 87.887 pmc --------------------------------Isotope Alphas--------------------------------- @@ -27770,14 +27766,14 @@ 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 -6.6613e-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 3.5456e-09 0 +Alpha 18O CO3-2/H2O(l) 1 4.8317e-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) 0 -1000 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 -----------------------------Solution composition------------------------------ @@ -27792,16 +27788,16 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 ----------------------------Description of solution---------------------------- pH = 5.863 Charge balance - pe = 0.386 Adjusted to redox equilibrium + pe = 0.350 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.365e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 18 + Electrical balance (eq) = -9.540e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540414e+01 @@ -27813,8 +27809,8 @@ Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0 H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 (0) 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) 7.350e-29 - CH4 7.350e-29 7.353e-29 -28.134 -28.134 0.000 (0) +C(-4) 1.438e-28 + CH4 1.438e-28 1.438e-28 -27.842 -27.842 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) @@ -27837,13 +27833,13 @@ Ca 5.014e-04 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) 4.504e-16 - H2 2.252e-16 2.253e-16 -15.647 -15.647 0.000 (0) +H(0) 5.327e-16 + H2 2.663e-16 2.664e-16 -15.575 -15.574 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.087 -61.087 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -63.486 -63.486 0.000 (0) -[13C](-4) 8.023e-31 - [13C]H4 8.023e-31 8.025e-31 -30.096 -30.096 0.000 (0) + O2 0.000e+00 0.000e+00 -61.233 -61.233 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.632 -63.632 0.000 (0) +[13C](-4) 1.569e-30 + [13C]H4 1.569e-30 1.570e-30 -29.804 -29.804 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) @@ -27861,8 +27857,8 @@ O(0) 0.000e+00 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) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -40.119 -40.119 0.000 (0) +[14C](-4) 1.486e-40 + [14C]H4 1.486e-40 1.486e-40 -39.828 -39.828 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) @@ -27888,22 +27884,22 @@ O(0) 0.000e+00 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 -63.486 -63.486 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -66.487 -66.487 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.632 -63.632 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.633 -66.633 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) -27.24 -30.10 -2.86 [13C]H4 + [13C]H4(g) -26.94 -29.80 -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) -37.26 -40.12 -2.86 [14C]H4 + [14C]H4(g) -36.97 -39.83 -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) -64.20 -66.49 -2.29 [18O]2 + [18O]2(g) -64.34 -66.63 -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] @@ -27917,14 +27913,14 @@ 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) -25.27 -28.13 -2.86 CH4 + CH4(g) -24.98 -27.84 -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) -12.50 -15.65 -3.15 H2 + H2(g) -12.42 -15.57 -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) -58.19 -61.09 -2.89 O2 - O[18O](g) -60.89 -63.79 -2.89 O[18O] + O2(g) -58.34 -61.23 -2.89 O2 + O[18O](g) -61.04 -63.93 -2.89 O[18O] Reaction step 2. @@ -28009,12 +28005,12 @@ 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 -2.2454e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-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 -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 -1.7852e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.9897e-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 @@ -28031,16 +28027,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.235 Charge balance - pe = 11.646 Adjusted to redox equilibrium + pe = 11.686 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.487e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Electrical balance (eq) = -9.467e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540564e+01 @@ -28053,7 +28049,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 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) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.268 -121.268 0.000 (0) + CH4 0.000e+00 0.000e+00 -121.592 -121.592 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) @@ -28081,13 +28077,13 @@ Ca 1.003e-03 CaHC[18O]O2+ 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) 2.455e-39 - H2 1.227e-39 1.228e-39 -38.911 -38.911 0.000 (0) -O(0) 5.524e-15 - O2 2.751e-15 2.753e-15 -14.561 -14.560 0.000 (0) - O[18O] 1.098e-17 1.099e-17 -16.959 -16.959 0.000 (0) +H(0) 2.037e-39 + H2 1.019e-39 1.019e-39 -38.992 -38.992 0.000 (0) +O(0) 8.020e-15 + O2 3.994e-15 3.997e-15 -14.399 -14.398 0.000 (0) + O[18O] 1.594e-17 1.595e-17 -16.798 -16.797 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.230 -123.230 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -123.554 -123.553 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) @@ -28106,7 +28102,7 @@ O(0) 5.524e-15 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) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.307 -133.307 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -133.631 -133.631 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) @@ -28130,23 +28126,23 @@ O(0) 5.524e-15 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) -[18O](0) 1.100e-17 - O[18O] 1.098e-17 1.099e-17 -16.959 -16.959 0.000 (0) - [18O]2 1.095e-20 1.096e-20 -19.961 -19.960 0.000 (0) +[18O](0) 1.597e-17 + O[18O] 1.594e-17 1.595e-17 -16.798 -16.797 0.000 (0) + [18O]2 1.590e-20 1.591e-20 -19.799 -19.798 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) -120.37 -123.23 -2.86 [13C]H4 + [13C]H4(g) -120.69 -123.55 -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) -130.45 -133.31 -2.86 [14C]H4 + [14C]H4(g) -130.77 -133.63 -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) -17.67 -19.96 -2.29 [18O]2 + [18O]2(g) -17.51 -19.80 -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] @@ -28160,14 +28156,14 @@ O(0) 5.524e-15 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) -118.41 -121.27 -2.86 CH4 + CH4(g) -118.73 -121.59 -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) -35.76 -38.91 -3.15 H2 + H2(g) -35.84 -38.99 -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) -11.51 -14.40 -2.89 O2 + O[18O](g) -14.21 -17.10 -2.89 O[18O] Reaction step 3. @@ -28252,12 +28248,12 @@ 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 -2.2877e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-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 -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 -2.4121e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -2.0837e-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 @@ -28274,16 +28270,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.503 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.534 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.801e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -1.168e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540714e+01 @@ -28296,7 +28292,7 @@ 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 -122.008 -122.007 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.612 -122.612 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) @@ -28324,13 +28320,13 @@ Ca 1.504e-03 CaHC[18O]O2+ 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) 1.697e-39 - H2 8.487e-40 8.495e-40 -39.071 -39.071 0.000 (0) -O(0) 1.154e-14 - O2 5.747e-15 5.753e-15 -14.241 -14.240 0.000 (0) - O[18O] 2.293e-17 2.296e-17 -16.640 -16.639 0.000 (0) +H(0) 1.199e-39 + H2 5.993e-40 5.999e-40 -39.222 -39.222 0.000 (0) +O(0) 2.314e-14 + O2 1.153e-14 1.154e-14 -13.938 -13.938 0.000 (0) + O[18O] 4.599e-17 4.604e-17 -16.337 -16.337 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.969 -123.968 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.573 -124.573 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) @@ -28349,7 +28345,7 @@ O(0) 1.154e-14 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 -134.094 -134.094 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.699 -134.698 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) @@ -28373,23 +28369,23 @@ O(0) 1.154e-14 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) 2.298e-17 - O[18O] 2.293e-17 2.296e-17 -16.640 -16.639 0.000 (0) - [18O]2 2.288e-20 2.290e-20 -19.641 -19.640 0.000 (0) +[18O](0) 4.608e-17 + O[18O] 4.599e-17 4.604e-17 -16.337 -16.337 0.000 (0) + [18O]2 4.588e-20 4.593e-20 -19.338 -19.338 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.11 -123.97 -2.86 [13C]H4 + [13C]H4(g) -121.71 -124.57 -2.86 [13C]H4 [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.23 -134.09 -2.86 [14C]H4 + [14C]H4(g) -131.84 -134.70 -2.86 [14C]H4 [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] @@ -28403,14 +28399,14 @@ O(0) 1.154e-14 CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.15 -122.01 -2.86 CH4 + CH4(g) -119.75 -122.61 -2.86 CH4 CO2(g) -1.25 -2.72 -1.47 CO2 CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.92 -39.07 -3.15 H2 + H2(g) -36.07 -39.22 -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) -11.35 -14.24 -2.89 O2 - O[18O](g) -14.05 -16.94 -2.89 O[18O] + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] Reaction step 4. @@ -28495,12 +28491,12 @@ 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 -2.2652e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.228e-09 0 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 -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 -1.6933e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8654e-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 @@ -28517,16 +28513,16 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 11.255 Adjusted to redox equilibrium + pe = 11.301 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -2.689e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540863e+01 @@ -28539,7 +28535,7 @@ 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 -122.485 -122.484 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.850 -122.849 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) @@ -28569,13 +28565,13 @@ Ca 2.006e-03 CaHC[18O]O2+ 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) 1.388e-39 - H2 6.941e-40 6.950e-40 -39.159 -39.158 0.001 (0) -O(0) 1.724e-14 - O2 8.584e-15 8.595e-15 -14.066 -14.066 0.001 (0) - O[18O] 3.425e-17 3.430e-17 -16.465 -16.465 0.001 (0) +H(0) 1.125e-39 + H2 5.625e-40 5.633e-40 -39.250 -39.249 0.001 (0) +O(0) 2.624e-14 + O2 1.307e-14 1.308e-14 -13.884 -13.883 0.001 (0) + O[18O] 5.214e-17 5.221e-17 -16.283 -16.282 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.446 -124.445 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.811 -124.810 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) @@ -28596,7 +28592,7 @@ O(0) 1.724e-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 -134.614 -134.613 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.979 -134.978 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) @@ -28625,23 +28621,23 @@ O(0) 1.724e-14 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) 3.432e-17 - O[18O] 3.425e-17 3.430e-17 -16.465 -16.465 0.001 (0) - [18O]2 3.417e-20 3.421e-20 -19.466 -19.466 0.001 (0) +[18O](0) 5.225e-17 + O[18O] 5.214e-17 5.221e-17 -16.283 -16.282 0.001 (0) + [18O]2 5.202e-20 5.209e-20 -19.284 -19.283 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) -121.59 -124.45 -2.86 [13C]H4 + [13C]H4(g) -121.95 -124.81 -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) -131.75 -134.61 -2.86 [14C]H4 + [14C]H4(g) -132.12 -134.98 -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) -17.18 -19.47 -2.29 [18O]2 + [18O]2(g) -16.99 -19.28 -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] @@ -28655,14 +28651,14 @@ O(0) 1.724e-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) -119.62 -122.48 -2.86 CH4 + CH4(g) -119.99 -122.85 -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) -36.01 -39.16 -3.15 H2 + H2(g) -36.10 -39.25 -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) -11.17 -14.07 -2.89 O2 - O[18O](g) -13.87 -16.77 -2.89 O[18O] + O2(g) -10.99 -13.88 -2.89 O2 + O[18O](g) -13.69 -16.58 -2.89 O[18O] Reaction step 5. @@ -28750,12 +28746,12 @@ 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 -2.2656e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-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 -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 -1.8078e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6296e-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 @@ -28775,16 +28771,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.044 Adjusted to redox equilibrium + pe = 11.112 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 25 + Electrical balance (eq) = -2.689e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -28797,7 +28793,7 @@ 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 -122.863 -122.863 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.408 -123.407 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) @@ -28826,13 +28822,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.222e-39 - H2 6.108e-40 6.118e-40 -39.214 -39.213 0.001 (0) -O(0) 2.224e-14 - O2 1.107e-14 1.109e-14 -13.956 -13.955 0.001 (0) - O[18O] 4.419e-17 4.427e-17 -16.355 -16.354 0.001 (0) +H(0) 8.930e-40 + H2 4.465e-40 4.472e-40 -39.350 -39.349 0.001 (0) +O(0) 4.161e-14 + O2 2.072e-14 2.076e-14 -13.684 -13.683 0.001 (0) + O[18O] 8.269e-17 8.283e-17 -16.083 -16.082 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.824 -124.823 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.368 -125.368 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) @@ -28852,7 +28848,7 @@ O(0) 2.224e-14 H[13C][18O]O[18O]- 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 -135.032 -135.031 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.576 -135.575 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) @@ -28880,23 +28876,23 @@ O(0) 2.224e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 4.428e-17 - O[18O] 4.419e-17 4.427e-17 -16.355 -16.354 0.001 (0) - [18O]2 4.409e-20 4.416e-20 -19.356 -19.355 0.001 (0) +[18O](0) 8.286e-17 + O[18O] 8.269e-17 8.283e-17 -16.083 -16.082 0.001 (0) + [18O]2 8.250e-20 8.263e-20 -19.084 -19.083 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) -121.96 -124.82 -2.86 [13C]H4 + [13C]H4(g) -122.51 -125.37 -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) -132.17 -135.03 -2.86 [14C]H4 + [14C]H4(g) -132.72 -135.58 -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) -17.06 -19.35 -2.29 [18O]2 + [18O]2(g) -16.79 -19.08 -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] @@ -28910,14 +28906,14 @@ O(0) 2.224e-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) -120.00 -122.86 -2.86 CH4 + CH4(g) -120.55 -123.41 -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) -36.06 -39.21 -3.15 H2 + H2(g) -36.20 -39.35 -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) -11.06 -13.95 -2.89 O2 - O[18O](g) -13.76 -16.65 -2.89 O[18O] + O2(g) -10.79 -13.68 -2.89 O2 + O[18O](g) -13.49 -16.38 -2.89 O[18O] Reaction step 6. @@ -29005,12 +29001,12 @@ 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 -2.2425e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-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 -2.2204e-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 -1.6502e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7415e-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 @@ -29030,16 +29026,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.948 Adjusted to redox equilibrium + pe = 11.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.458e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29052,7 +29048,7 @@ 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 -122.095 -122.094 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.678 -123.678 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) @@ -29081,13 +29077,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.901e-39 - H2 9.507e-40 9.523e-40 -39.022 -39.021 0.001 (0) -O(0) 9.178e-15 - O2 4.571e-15 4.578e-15 -14.340 -14.339 0.001 (0) - O[18O] 1.824e-17 1.827e-17 -16.739 -16.738 0.001 (0) +H(0) 7.641e-40 + H2 3.820e-40 3.827e-40 -39.418 -39.417 0.001 (0) +O(0) 5.684e-14 + O2 2.831e-14 2.835e-14 -13.548 -13.547 0.001 (0) + O[18O] 1.130e-16 1.131e-16 -15.947 -15.946 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.055 -124.054 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.639 -125.638 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) @@ -29107,7 +29103,7 @@ O(0) 9.178e-15 H[13C][18O]O[18O]- 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 -134.298 -134.297 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.882 -135.881 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) @@ -29135,23 +29131,23 @@ O(0) 9.178e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.828e-17 - O[18O] 1.824e-17 1.827e-17 -16.739 -16.738 0.001 (0) - [18O]2 1.820e-20 1.823e-20 -19.740 -19.739 0.001 (0) +[18O](0) 1.132e-16 + O[18O] 1.130e-16 1.131e-16 -15.947 -15.946 0.001 (0) + [18O]2 1.127e-19 1.129e-19 -18.948 -18.947 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) -121.19 -124.05 -2.86 [13C]H4 + [13C]H4(g) -122.78 -125.64 -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) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -131.44 -134.30 -2.86 [14C]H4 + [14C]H4(g) -133.02 -135.88 -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) -17.45 -19.74 -2.29 [18O]2 + [18O]2(g) -16.66 -18.95 -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] @@ -29165,14 +29161,14 @@ O(0) 9.178e-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) -119.23 -122.09 -2.86 CH4 + CH4(g) -120.82 -123.68 -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) -35.87 -39.02 -3.15 H2 + H2(g) -36.27 -39.42 -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) -11.45 -14.34 -2.89 O2 - O[18O](g) -14.15 -17.04 -2.89 O[18O] + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] Reaction step 7. @@ -29260,12 +29256,12 @@ 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 -2.2554e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2886e-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 -1.5543e-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 -1.6968e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.569e-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 @@ -29285,16 +29281,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.063 Adjusted to redox equilibrium + pe = 11.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.464e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29307,7 +29303,7 @@ 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 -123.014 -123.013 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.045 -124.044 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) @@ -29336,13 +29332,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.120e-39 - H2 5.600e-40 5.610e-40 -39.252 -39.251 0.001 (0) -O(0) 2.645e-14 - O2 1.317e-14 1.319e-14 -13.880 -13.880 0.001 (0) - O[18O] 5.256e-17 5.265e-17 -16.279 -16.279 0.001 (0) +H(0) 6.188e-40 + H2 3.094e-40 3.099e-40 -39.509 -39.509 0.001 (0) +O(0) 8.666e-14 + O2 4.316e-14 4.323e-14 -13.365 -13.364 0.001 (0) + O[18O] 1.722e-16 1.725e-16 -15.764 -15.763 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.974 -124.973 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.005 -126.004 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) @@ -29362,7 +29358,7 @@ O(0) 2.645e-14 H[13C][18O]O[18O]- 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 -135.250 -135.249 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.281 -136.280 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) @@ -29390,23 +29386,23 @@ O(0) 2.645e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.267e-17 - O[18O] 5.256e-17 5.265e-17 -16.279 -16.279 0.001 (0) - [18O]2 5.244e-20 5.252e-20 -19.280 -19.280 0.001 (0) +[18O](0) 1.726e-16 + O[18O] 1.722e-16 1.725e-16 -15.764 -15.763 0.001 (0) + [18O]2 1.718e-19 1.721e-19 -18.765 -18.764 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) -122.11 -124.97 -2.86 [13C]H4 + [13C]H4(g) -123.14 -126.00 -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) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -132.39 -135.25 -2.86 [14C]H4 + [14C]H4(g) -133.42 -136.28 -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) -16.99 -19.28 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -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] @@ -29420,14 +29416,14 @@ O(0) 2.645e-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) -120.15 -123.01 -2.86 CH4 + CH4(g) -121.18 -124.04 -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) -36.10 -39.25 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.99 -13.88 -2.89 O2 - O[18O](g) -13.69 -16.58 -2.89 O[18O] + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] Reaction step 8. @@ -29515,12 +29511,12 @@ 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 -2.2754e-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 -5.4401e-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 -1.8708e-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 @@ -29540,16 +29536,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.058 Adjusted to redox equilibrium + pe = 11.190 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.451e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29562,7 +29558,7 @@ 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 -122.972 -122.971 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.029 -124.029 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) @@ -29591,13 +29587,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.148e-39 - H2 5.738e-40 5.747e-40 -39.241 -39.241 0.001 (0) -O(0) 2.520e-14 - O2 1.255e-14 1.257e-14 -13.901 -13.901 0.001 (0) - O[18O] 5.007e-17 5.016e-17 -16.300 -16.300 0.001 (0) +H(0) 6.243e-40 + H2 3.122e-40 3.127e-40 -39.506 -39.505 0.001 (0) +O(0) 8.514e-14 + O2 4.240e-14 4.247e-14 -13.373 -13.372 0.001 (0) + O[18O] 1.692e-16 1.695e-16 -15.772 -15.771 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.931 -124.931 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.989 -125.988 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) @@ -29617,7 +29613,7 @@ O(0) 2.520e-14 H[13C][18O]O[18O]- 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 -135.238 -135.238 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.296 -136.295 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) @@ -29645,23 +29641,23 @@ O(0) 2.520e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.017e-17 - O[18O] 5.007e-17 5.016e-17 -16.300 -16.300 0.001 (0) - [18O]2 4.995e-20 5.004e-20 -19.301 -19.301 0.001 (0) +[18O](0) 1.695e-16 + O[18O] 1.692e-16 1.695e-16 -15.772 -15.771 0.001 (0) + [18O]2 1.688e-19 1.691e-19 -18.773 -18.772 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) -122.07 -124.93 -2.86 [13C]H4 + [13C]H4(g) -123.13 -125.99 -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) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 + [14C]H4(g) -133.44 -136.30 -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) -17.01 -19.30 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -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] @@ -29675,14 +29671,14 @@ O(0) 2.520e-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) -120.11 -122.97 -2.86 CH4 + CH4(g) -121.17 -124.03 -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) -36.09 -39.24 -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) -11.01 -13.90 -2.89 O2 - O[18O](g) -13.71 -16.60 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] Reaction step 9. @@ -29770,12 +29766,12 @@ 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 -2.2725e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2609e-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 -6.7724e-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 -1.751e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7458e-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 @@ -29795,16 +29791,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.468 Adjusted to redox equilibrium + pe = 11.144 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.450e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29817,7 +29813,7 @@ 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 -118.254 -118.253 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.660 -123.659 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) @@ -29846,13 +29842,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.735e-38 - H2 8.675e-39 8.690e-39 -38.062 -38.061 0.001 (0) -O(0) 1.102e-16 - O2 5.489e-17 5.498e-17 -16.260 -16.260 0.001 (0) - O[18O] 2.190e-19 2.194e-19 -18.659 -18.659 0.001 (0) +H(0) 7.724e-40 + H2 3.862e-40 3.868e-40 -39.413 -39.413 0.001 (0) +O(0) 5.563e-14 + O2 2.770e-14 2.775e-14 -13.557 -13.557 0.001 (0) + O[18O] 1.105e-16 1.107e-16 -15.956 -15.956 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -120.213 -120.212 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.619 -125.618 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) @@ -29872,7 +29868,7 @@ O(0) 1.102e-16 H[13C][18O]O[18O]- 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 -130.549 -130.548 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.955 -135.954 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) @@ -29900,23 +29896,23 @@ O(0) 1.102e-16 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.195e-19 - O[18O] 2.190e-19 2.194e-19 -18.659 -18.659 0.001 (0) - [18O]2 2.185e-22 2.189e-22 -21.661 -21.660 0.001 (0) +[18O](0) 1.108e-16 + O[18O] 1.105e-16 1.107e-16 -15.956 -15.956 0.001 (0) + [18O]2 1.103e-19 1.105e-19 -18.958 -18.957 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) -117.35 -120.21 -2.86 [13C]H4 + [13C]H4(g) -122.76 -125.62 -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) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -127.69 -130.55 -2.86 [14C]H4 + [14C]H4(g) -133.09 -135.95 -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) -19.37 -21.66 -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) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29930,14 +29926,14 @@ O(0) 1.102e-16 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) -115.39 -118.25 -2.86 CH4 + CH4(g) -120.80 -123.66 -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) -34.91 -38.06 -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) -13.37 -16.26 -2.89 O2 - O[18O](g) -16.07 -18.96 -2.89 O[18O] + O2(g) -10.66 -13.56 -2.89 O2 + O[18O](g) -13.36 -16.26 -2.89 O[18O] Reaction step 10. @@ -30025,12 +30021,12 @@ 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 -2.2469e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2943e-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 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 -1.6965e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7533e-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 @@ -30050,16 +30046,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.124 Adjusted to redox equilibrium + pe = 11.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 + Electrical balance (eq) = -4.434e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30072,7 +30068,7 @@ 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 -123.506 -123.505 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.041 -124.041 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) @@ -30101,13 +30097,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.440e-40 - H2 4.220e-40 4.227e-40 -39.375 -39.374 0.001 (0) -O(0) 4.659e-14 - O2 2.320e-14 2.324e-14 -13.635 -13.634 0.001 (0) - O[18O] 9.258e-17 9.273e-17 -16.034 -16.033 0.001 (0) +H(0) 6.201e-40 + H2 3.100e-40 3.105e-40 -39.509 -39.508 0.001 (0) +O(0) 8.631e-14 + O2 4.298e-14 4.305e-14 -13.367 -13.366 0.001 (0) + O[18O] 1.715e-16 1.718e-16 -15.766 -15.765 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.465 -125.464 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.000 -126.000 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) @@ -30127,7 +30123,7 @@ O(0) 4.659e-14 H[13C][18O]O[18O]- 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 -135.827 -135.826 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.363 -136.362 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) @@ -30155,23 +30151,23 @@ O(0) 4.659e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.276e-17 - O[18O] 9.258e-17 9.273e-17 -16.034 -16.033 0.001 (0) - [18O]2 9.235e-20 9.251e-20 -19.035 -19.034 0.001 (0) +[18O](0) 1.719e-16 + O[18O] 1.715e-16 1.718e-16 -15.766 -15.765 0.001 (0) + [18O]2 1.711e-19 1.714e-19 -18.767 -18.766 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) -122.60 -125.46 -2.86 [13C]H4 + [13C]H4(g) -123.14 -126.00 -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) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -132.97 -135.83 -2.86 [14C]H4 + [14C]H4(g) -133.50 -136.36 -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) -16.74 -19.03 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30185,14 +30181,14 @@ O(0) 4.659e-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) -120.64 -123.50 -2.86 CH4 + CH4(g) -121.18 -124.04 -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) -36.22 -39.37 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.74 -13.63 -2.89 O2 - O[18O](g) -13.44 -16.33 -2.89 O[18O] + O2(g) -10.47 -13.37 -2.89 O2 + O[18O](g) -13.17 -16.07 -2.89 O[18O] Reaction step 11. @@ -30280,12 +30276,12 @@ 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 -2.2684e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-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 -7.2164e-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 -1.7299e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7821e-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 @@ -30305,16 +30301,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.104 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.442e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30327,7 +30323,7 @@ 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 -123.348 -123.347 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.001 -124.001 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) @@ -30356,13 +30352,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.244e-40 - H2 4.622e-40 4.630e-40 -39.335 -39.334 0.001 (0) -O(0) 3.883e-14 - O2 1.934e-14 1.937e-14 -13.714 -13.713 0.001 (0) - O[18O] 7.717e-17 7.730e-17 -16.113 -16.112 0.001 (0) +H(0) 6.345e-40 + H2 3.172e-40 3.178e-40 -39.499 -39.498 0.001 (0) +O(0) 8.243e-14 + O2 4.105e-14 4.112e-14 -13.387 -13.386 0.001 (0) + O[18O] 1.638e-16 1.641e-16 -15.786 -15.785 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.306 -125.306 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.960 -125.959 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) @@ -30382,7 +30378,7 @@ O(0) 3.883e-14 H[13C][18O]O[18O]- 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 -135.694 -135.693 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.348 -136.347 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) @@ -30410,23 +30406,23 @@ O(0) 3.883e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.732e-17 - O[18O] 7.717e-17 7.730e-17 -16.113 -16.112 0.001 (0) - [18O]2 7.698e-20 7.711e-20 -19.114 -19.113 0.001 (0) +[18O](0) 1.641e-16 + O[18O] 1.638e-16 1.641e-16 -15.786 -15.785 0.001 (0) + [18O]2 1.634e-19 1.637e-19 -18.787 -18.786 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) -122.45 -125.31 -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) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -132.83 -135.69 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -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) -16.82 -19.11 -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] @@ -30440,14 +30436,14 @@ O(0) 3.883e-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) -120.49 -123.35 -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) -36.18 -39.33 -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) -10.82 -13.71 -2.89 O2 - O[18O](g) -13.52 -16.41 -2.89 O[18O] + O2(g) -10.49 -13.39 -2.89 O2 + O[18O](g) -13.19 -16.09 -2.89 O[18O] Reaction step 12. @@ -30535,12 +30531,12 @@ 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 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-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 -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 -1.6704e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7839e-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 @@ -30560,16 +30556,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.100 Adjusted to redox equilibrium + pe = 11.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.436e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30582,7 +30578,7 @@ 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 -123.312 -123.311 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.052 -124.051 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) @@ -30611,13 +30607,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.435e-40 - H2 4.717e-40 4.725e-40 -39.326 -39.326 0.001 (0) -O(0) 3.728e-14 - O2 1.857e-14 1.860e-14 -13.731 -13.731 0.001 (0) - O[18O] 7.408e-17 7.420e-17 -16.130 -16.130 0.001 (0) +H(0) 6.163e-40 + H2 3.082e-40 3.087e-40 -39.511 -39.511 0.001 (0) +O(0) 8.736e-14 + O2 4.351e-14 4.358e-14 -13.361 -13.361 0.001 (0) + O[18O] 1.736e-16 1.739e-16 -15.760 -15.760 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.271 -125.270 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.010 -126.010 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) @@ -30637,7 +30633,7 @@ O(0) 3.728e-14 H[13C][18O]O[18O]- 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 -135.682 -135.682 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.422 -136.421 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) @@ -30665,23 +30661,23 @@ O(0) 3.728e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.423e-17 - O[18O] 7.408e-17 7.420e-17 -16.130 -16.130 0.001 (0) - [18O]2 7.390e-20 7.403e-20 -19.131 -19.131 0.001 (0) +[18O](0) 1.740e-16 + O[18O] 1.736e-16 1.739e-16 -15.760 -15.760 0.001 (0) + [18O]2 1.732e-19 1.735e-19 -18.761 -18.761 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) -122.41 -125.27 -2.86 [13C]H4 + [13C]H4(g) -123.15 -126.01 -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) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -132.82 -135.68 -2.86 [14C]H4 + [14C]H4(g) -133.56 -136.42 -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) -16.84 -19.13 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30695,14 +30691,14 @@ O(0) 3.728e-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) -120.45 -123.31 -2.86 CH4 + CH4(g) -121.19 -124.05 -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) -36.18 -39.33 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.84 -13.73 -2.89 O2 - O[18O](g) -13.54 -16.43 -2.89 O[18O] + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] Reaction step 13. @@ -30790,12 +30786,12 @@ 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 -2.2634e-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 -4.996e-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 -1.7206e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.761e-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 @@ -30815,16 +30811,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.148 Adjusted to redox equilibrium + pe = 11.222 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.444e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30837,7 +30833,7 @@ 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 -123.694 -123.693 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.287 -124.286 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) @@ -30866,13 +30862,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.572e-40 - H2 3.786e-40 3.792e-40 -39.422 -39.421 0.001 (0) -O(0) 5.787e-14 - O2 2.882e-14 2.887e-14 -13.540 -13.540 0.001 (0) - O[18O] 1.150e-16 1.152e-16 -15.939 -15.939 0.001 (0) +H(0) 5.383e-40 + H2 2.692e-40 2.696e-40 -39.570 -39.569 0.001 (0) +O(0) 1.145e-13 + O2 5.702e-14 5.711e-14 -13.244 -13.243 0.001 (0) + O[18O] 2.275e-16 2.279e-16 -15.643 -15.642 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.653 -125.652 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.245 -126.245 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) @@ -30892,7 +30888,7 @@ O(0) 5.787e-14 H[13C][18O]O[18O]- 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 -136.087 -136.086 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.680 -136.679 0.001 (0) [14C](4) 2.398e-15 H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) @@ -30920,23 +30916,23 @@ O(0) 5.787e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.152e-16 - O[18O] 1.150e-16 1.152e-16 -15.939 -15.939 0.001 (0) - [18O]2 1.147e-19 1.149e-19 -18.940 -18.940 0.001 (0) +[18O](0) 2.280e-16 + O[18O] 2.275e-16 2.279e-16 -15.643 -15.642 0.001 (0) + [18O]2 2.270e-19 2.274e-19 -18.644 -18.643 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) -122.79 -125.65 -2.86 [13C]H4 + [13C]H4(g) -123.38 -126.24 -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) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.23 -136.09 -2.86 [14C]H4 + [14C]H4(g) -133.82 -136.68 -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) -16.65 -18.94 -2.29 [18O]2 + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30950,14 +30946,14 @@ O(0) 5.787e-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) -120.83 -123.69 -2.86 CH4 + CH4(g) -121.43 -124.29 -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) -36.27 -39.42 -3.15 H2 + H2(g) -36.42 -39.57 -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) -10.65 -13.54 -2.89 O2 - O[18O](g) -13.35 -16.24 -2.89 O[18O] + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] Reaction step 14. @@ -31045,12 +31041,12 @@ 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 -2.2684e-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 -5.8842e-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 -1.8066e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7022e-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 @@ -31070,16 +31066,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.135 Adjusted to redox equilibrium + pe = 11.215 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.460e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31092,7 +31088,7 @@ 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 -123.590 -123.589 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.229 -124.228 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) @@ -31121,13 +31117,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.042e-40 - H2 4.021e-40 4.027e-40 -39.396 -39.395 0.001 (0) -O(0) 5.131e-14 - O2 2.556e-14 2.560e-14 -13.593 -13.592 0.001 (0) - O[18O] 1.020e-16 1.021e-16 -15.992 -15.991 0.001 (0) +H(0) 5.566e-40 + H2 2.783e-40 2.788e-40 -39.555 -39.555 0.001 (0) +O(0) 1.071e-13 + O2 5.334e-14 5.343e-14 -13.273 -13.272 0.001 (0) + O[18O] 2.129e-16 2.132e-16 -15.672 -15.671 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.548 -125.547 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.187 -126.186 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) @@ -31147,7 +31143,7 @@ O(0) 5.131e-14 H[13C][18O]O[18O]- 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 -136.004 -136.003 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.643 -136.642 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) @@ -31175,23 +31171,23 @@ O(0) 5.131e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.022e-16 - O[18O] 1.020e-16 1.021e-16 -15.992 -15.991 0.001 (0) - [18O]2 1.017e-19 1.019e-19 -18.993 -18.992 0.001 (0) +[18O](0) 2.133e-16 + O[18O] 2.129e-16 2.132e-16 -15.672 -15.671 0.001 (0) + [18O]2 2.124e-19 2.127e-19 -18.673 -18.672 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) -122.69 -125.55 -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) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.14 -136.00 -2.86 [14C]H4 + [14C]H4(g) -133.78 -136.64 -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) -16.70 -18.99 -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] @@ -31205,14 +31201,14 @@ O(0) 5.131e-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) -120.73 -123.59 -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) -36.24 -39.39 -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) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] Reaction step 15. @@ -31300,12 +31296,12 @@ 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 -2.2295e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-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 -6.7724e-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 -1.6098e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7031e-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 @@ -31325,16 +31321,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.071 Adjusted to redox equilibrium + pe = 11.178 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.467e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31347,7 +31343,7 @@ 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 -123.080 -123.080 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.937 -123.936 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) @@ -31376,13 +31372,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.078e-39 - H2 5.390e-40 5.399e-40 -39.268 -39.268 0.001 (0) -O(0) 2.855e-14 - O2 1.422e-14 1.424e-14 -13.847 -13.846 0.001 (0) - O[18O] 5.674e-17 5.683e-17 -16.246 -16.245 0.001 (0) +H(0) 6.585e-40 + H2 3.292e-40 3.298e-40 -39.482 -39.482 0.001 (0) +O(0) 7.653e-14 + O2 3.811e-14 3.817e-14 -13.419 -13.418 0.001 (0) + O[18O] 1.521e-16 1.523e-16 -15.818 -15.817 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.039 -125.038 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.895 -125.894 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) @@ -31402,7 +31398,7 @@ O(0) 2.855e-14 H[13C][18O]O[18O]- 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 -135.515 -135.514 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.371 -136.371 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) @@ -31430,23 +31426,23 @@ O(0) 2.855e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.685e-17 - O[18O] 5.674e-17 5.683e-17 -16.246 -16.245 0.001 (0) - [18O]2 5.660e-20 5.669e-20 -19.247 -19.246 0.001 (0) +[18O](0) 1.524e-16 + O[18O] 1.521e-16 1.523e-16 -15.818 -15.817 0.001 (0) + [18O]2 1.517e-19 1.520e-19 -18.819 -18.818 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) -122.18 -125.04 -2.86 [13C]H4 + [13C]H4(g) -123.03 -125.89 -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) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -132.65 -135.51 -2.86 [14C]H4 + [14C]H4(g) -133.51 -136.37 -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) -16.96 -19.25 -2.29 [18O]2 + [18O]2(g) -16.53 -18.82 -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] @@ -31460,14 +31456,14 @@ O(0) 2.855e-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) -120.22 -123.08 -2.86 CH4 + CH4(g) -121.08 -123.94 -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) -36.12 -39.27 -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) -10.95 -13.85 -2.89 O2 - O[18O](g) -13.65 -16.55 -2.89 O[18O] + O2(g) -10.53 -13.42 -2.89 O2 + O[18O](g) -13.23 -16.12 -2.89 O[18O] Reaction step 16. @@ -31555,12 +31551,12 @@ 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 -2.2423e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2838e-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 -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 -1.6516e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6711e-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 @@ -31580,16 +31576,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.156 Adjusted to redox equilibrium + pe = 11.230 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.467e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31602,7 +31598,7 @@ 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 -123.758 -123.758 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.353 -124.352 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) @@ -31631,13 +31627,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.298e-40 - H2 3.649e-40 3.655e-40 -39.438 -39.437 0.001 (0) -O(0) 6.231e-14 - O2 3.103e-14 3.108e-14 -13.508 -13.508 0.001 (0) - O[18O] 1.238e-16 1.240e-16 -15.907 -15.906 0.001 (0) +H(0) 5.182e-40 + H2 2.591e-40 2.595e-40 -39.587 -39.586 0.001 (0) +O(0) 1.236e-13 + O2 6.153e-14 6.163e-14 -13.211 -13.210 0.001 (0) + O[18O] 2.455e-16 2.459e-16 -15.610 -15.609 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.716 -125.716 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.311 -126.310 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) @@ -31657,7 +31653,7 @@ O(0) 6.231e-14 H[13C][18O]O[18O]- 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 -136.212 -136.212 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.807 -136.806 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) @@ -31685,23 +31681,23 @@ O(0) 6.231e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.241e-16 - O[18O] 1.238e-16 1.240e-16 -15.907 -15.906 0.001 (0) - [18O]2 1.235e-19 1.237e-19 -18.908 -18.908 0.001 (0) +[18O](0) 2.460e-16 + O[18O] 2.455e-16 2.459e-16 -15.610 -15.609 0.001 (0) + [18O]2 2.449e-19 2.453e-19 -18.611 -18.610 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) -122.86 -125.72 -2.86 [13C]H4 + [13C]H4(g) -123.45 -126.31 -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) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -133.35 -136.21 -2.86 [14C]H4 + [14C]H4(g) -133.95 -136.81 -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) -16.62 -18.91 -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] @@ -31715,14 +31711,14 @@ O(0) 6.231e-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) -120.90 -123.76 -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) -36.29 -39.44 -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) -10.62 -13.51 -2.89 O2 - O[18O](g) -13.32 -16.21 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] Reaction step 17. @@ -31810,12 +31806,12 @@ 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 -2.243e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-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 -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 -1.7698e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6476e-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 @@ -31835,16 +31831,16 @@ 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 = 11.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.478e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -31857,7 +31853,7 @@ 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 -123.906 -123.905 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.381 -124.380 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) @@ -31886,13 +31882,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.702e-40 - H2 3.351e-40 3.357e-40 -39.475 -39.474 0.001 (0) -O(0) 7.388e-14 - O2 3.679e-14 3.685e-14 -13.434 -13.434 0.001 (0) - O[18O] 1.468e-16 1.471e-16 -15.833 -15.833 0.001 (0) +H(0) 5.101e-40 + H2 2.550e-40 2.554e-40 -39.593 -39.593 0.001 (0) +O(0) 1.275e-13 + O2 6.352e-14 6.363e-14 -13.197 -13.196 0.001 (0) + O[18O] 2.535e-16 2.539e-16 -15.596 -15.595 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.864 -125.863 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.338 -126.338 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) @@ -31912,7 +31908,7 @@ O(0) 7.388e-14 H[13C][18O]O[18O]- 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 -136.379 -136.378 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.853 -136.853 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) @@ -31940,23 +31936,23 @@ O(0) 7.388e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.471e-16 - O[18O] 1.468e-16 1.471e-16 -15.833 -15.833 0.001 (0) - [18O]2 1.465e-19 1.467e-19 -18.834 -18.834 0.001 (0) +[18O](0) 2.540e-16 + O[18O] 2.535e-16 2.539e-16 -15.596 -15.595 0.001 (0) + [18O]2 2.529e-19 2.533e-19 -18.597 -18.596 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) -123.00 -125.86 -2.86 [13C]H4 + [13C]H4(g) -123.48 -126.34 -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) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 + [14C]H4(g) -133.99 -136.85 -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) -16.54 -18.83 -2.29 [18O]2 + [18O]2(g) -16.31 -18.60 -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] @@ -31970,14 +31966,14 @@ O(0) 7.388e-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) -121.52 -124.38 -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) -36.32 -39.47 -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) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -10.30 -13.20 -2.89 O2 + O[18O](g) -13.00 -15.90 -2.89 O[18O] Reaction step 18. @@ -32065,12 +32061,12 @@ 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 -2.2671e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-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 -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 -1.8789e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.817e-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 @@ -32090,16 +32086,16 @@ 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 = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.481e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32112,7 +32108,7 @@ 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 -124.051 -124.050 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.463 -124.463 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) @@ -32141,13 +32137,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.166e-40 - H2 3.083e-40 3.088e-40 -39.511 -39.510 0.001 (0) -O(0) 8.728e-14 - O2 4.346e-14 4.354e-14 -13.362 -13.361 0.001 (0) - O[18O] 1.734e-16 1.737e-16 -15.761 -15.760 0.001 (0) +H(0) 4.863e-40 + H2 2.431e-40 2.435e-40 -39.614 -39.613 0.001 (0) +O(0) 1.403e-13 + O2 6.989e-14 7.000e-14 -13.156 -13.155 0.001 (0) + O[18O] 2.789e-16 2.793e-16 -15.555 -15.554 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.009 -126.008 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.421 -126.421 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) @@ -32167,7 +32163,7 @@ O(0) 8.728e-14 H[13C][18O]O[18O]- 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 -136.542 -136.541 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.954 -136.953 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) @@ -32195,23 +32191,23 @@ O(0) 8.728e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.738e-16 - O[18O] 1.734e-16 1.737e-16 -15.761 -15.760 0.001 (0) - [18O]2 1.730e-19 1.733e-19 -18.762 -18.761 0.001 (0) +[18O](0) 2.794e-16 + O[18O] 2.789e-16 2.793e-16 -15.555 -15.554 0.001 (0) + [18O]2 2.782e-19 2.787e-19 -18.556 -18.555 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) -123.15 -126.01 -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) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 + [14C]H4(g) -134.09 -136.95 -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) -16.47 -18.76 -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] @@ -32225,14 +32221,14 @@ O(0) 8.728e-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) -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) -36.36 -39.51 -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) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] Reaction step 19. @@ -32320,12 +32316,12 @@ 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 -2.2505e-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 -4.774e-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 -1.7344e-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 @@ -32345,16 +32341,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.213 Adjusted to redox equilibrium + pe = 11.257 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.493e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32367,7 +32363,7 @@ 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 -124.217 -124.216 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.567 -124.566 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) @@ -32396,13 +32392,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.604e-40 - H2 2.802e-40 2.807e-40 -39.553 -39.552 0.001 (0) -O(0) 1.057e-13 - O2 5.263e-14 5.271e-14 -13.279 -13.278 0.001 (0) - O[18O] 2.100e-16 2.103e-16 -15.678 -15.677 0.001 (0) +H(0) 4.583e-40 + H2 2.291e-40 2.295e-40 -39.640 -39.639 0.001 (0) +O(0) 1.580e-13 + O2 7.869e-14 7.881e-14 -13.104 -13.103 0.001 (0) + O[18O] 3.140e-16 3.145e-16 -15.503 -15.502 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.175 -126.174 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.524 -126.524 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) @@ -32422,7 +32418,7 @@ O(0) 1.057e-13 H[13C][18O]O[18O]- 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 -136.725 -136.724 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.074 -137.074 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) @@ -32450,23 +32446,23 @@ O(0) 1.057e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.104e-16 - O[18O] 2.100e-16 2.103e-16 -15.678 -15.677 0.001 (0) - [18O]2 2.095e-19 2.098e-19 -18.679 -18.678 0.001 (0) +[18O](0) 3.146e-16 + O[18O] 3.140e-16 3.145e-16 -15.503 -15.502 0.001 (0) + [18O]2 3.132e-19 3.137e-19 -18.504 -18.503 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) -123.31 -126.17 -2.86 [13C]H4 + [13C]H4(g) -123.66 -126.52 -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) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 + [14C]H4(g) -134.21 -137.07 -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) -16.39 -18.68 -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] @@ -32480,14 +32476,14 @@ O(0) 1.057e-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) -121.36 -124.22 -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) -36.40 -39.55 -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) -10.39 -13.28 -2.89 O2 - O[18O](g) -13.09 -15.98 -2.89 O[18O] + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] Reaction step 20. @@ -32575,12 +32571,12 @@ 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 -2.2569e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-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 -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 -1.7208e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7204e-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 @@ -32600,16 +32596,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.246 Adjusted to redox equilibrium + pe = 11.275 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.500e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32622,7 +32618,7 @@ 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 -124.483 -124.482 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.710 -124.710 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) @@ -32651,13 +32647,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.809e-40 - H2 2.405e-40 2.408e-40 -39.619 -39.618 0.001 (0) -O(0) 1.435e-13 - O2 7.146e-14 7.157e-14 -13.146 -13.145 0.001 (0) - O[18O] 2.851e-16 2.856e-16 -15.545 -15.544 0.001 (0) +H(0) 4.219e-40 + H2 2.109e-40 2.113e-40 -39.676 -39.675 0.001 (0) +O(0) 1.865e-13 + O2 9.285e-14 9.301e-14 -13.032 -13.031 0.001 (0) + O[18O] 3.705e-16 3.711e-16 -15.431 -15.430 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.440 -126.440 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.668 -126.667 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) @@ -32677,7 +32673,7 @@ O(0) 1.435e-13 H[13C][18O]O[18O]- 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 -137.007 -137.006 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.235 -137.234 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) @@ -32705,23 +32701,23 @@ O(0) 1.435e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.857e-16 - O[18O] 2.851e-16 2.856e-16 -15.545 -15.544 0.001 (0) - [18O]2 2.844e-19 2.849e-19 -18.546 -18.545 0.001 (0) +[18O](0) 3.713e-16 + O[18O] 3.705e-16 3.711e-16 -15.431 -15.430 0.001 (0) + [18O]2 3.696e-19 3.702e-19 -18.432 -18.432 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) -123.58 -126.44 -2.86 [13C]H4 + [13C]H4(g) -123.81 -126.67 -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) -134.15 -137.01 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -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) -16.25 -18.55 -2.29 [18O]2 + [18O]2(g) -16.14 -18.43 -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] @@ -32735,14 +32731,14 @@ O(0) 1.435e-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) -121.62 -124.48 -2.86 CH4 + CH4(g) -121.85 -124.71 -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) -36.53 -39.68 -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) -10.25 -13.15 -2.89 O2 - O[18O](g) -12.95 -15.85 -2.89 O[18O] + O2(g) -10.14 -13.03 -2.89 O2 + O[18O](g) -12.84 -15.73 -2.89 O[18O] Reaction step 21. @@ -32830,12 +32826,12 @@ 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 -2.2566e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2489e-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 -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 -1.7435e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7374e-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 @@ -32855,16 +32851,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.203 Adjusted to redox equilibrium + pe = 11.237 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.493e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -32877,7 +32873,7 @@ 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 -124.139 -124.138 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.407 -124.407 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) @@ -32906,13 +32902,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.862e-40 - H2 2.931e-40 2.936e-40 -39.533 -39.532 0.001 (0) -O(0) 9.657e-14 - O2 4.809e-14 4.817e-14 -13.318 -13.317 0.001 (0) - O[18O] 1.919e-16 1.922e-16 -15.717 -15.716 0.001 (0) +H(0) 5.022e-40 + H2 2.511e-40 2.515e-40 -39.600 -39.599 0.001 (0) +O(0) 1.315e-13 + O2 6.551e-14 6.562e-14 -13.184 -13.183 0.001 (0) + O[18O] 2.614e-16 2.618e-16 -15.583 -15.582 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.096 -126.096 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.365 -126.364 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) @@ -32932,7 +32928,7 @@ O(0) 9.657e-14 H[13C][18O]O[18O]- 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 -136.679 -136.678 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.948 -136.947 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) @@ -32960,23 +32956,23 @@ O(0) 9.657e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.923e-16 - O[18O] 1.919e-16 1.922e-16 -15.717 -15.716 0.001 (0) - [18O]2 1.914e-19 1.918e-19 -18.718 -18.717 0.001 (0) +[18O](0) 2.619e-16 + O[18O] 2.614e-16 2.618e-16 -15.583 -15.582 0.001 (0) + [18O]2 2.608e-19 2.612e-19 -18.584 -18.583 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) -123.24 -126.10 -2.86 [13C]H4 + [13C]H4(g) -123.50 -126.36 -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) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]H4(g) -134.09 -136.95 -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) -16.43 -18.72 -2.29 [18O]2 + [18O]2(g) -16.29 -18.58 -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] @@ -32990,14 +32986,14 @@ O(0) 9.657e-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) -121.28 -124.14 -2.86 CH4 + CH4(g) -121.55 -124.41 -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) -36.45 -39.60 -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) -10.42 -13.32 -2.89 O2 - O[18O](g) -13.12 -16.02 -2.89 O[18O] + O2(g) -10.29 -13.18 -2.89 O2 + O[18O](g) -12.99 -15.88 -2.89 O[18O] Reaction step 22. @@ -33085,12 +33081,12 @@ 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 -2.2498e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-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 -1.6278e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7517e-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 @@ -33110,16 +33106,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium + pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.504e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33132,7 +33128,7 @@ 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 -124.330 -124.329 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.464 -124.463 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) @@ -33161,13 +33157,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.251e-40 - H2 2.626e-40 2.630e-40 -39.581 -39.580 0.001 (0) -O(0) 1.203e-13 - O2 5.993e-14 6.003e-14 -13.222 -13.222 0.001 (0) - O[18O] 2.392e-16 2.396e-16 -15.621 -15.621 0.001 (0) +H(0) 4.862e-40 + H2 2.431e-40 2.435e-40 -39.614 -39.614 0.001 (0) +O(0) 1.404e-13 + O2 6.992e-14 7.003e-14 -13.155 -13.155 0.001 (0) + O[18O] 2.790e-16 2.795e-16 -15.554 -15.554 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.288 -126.287 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.421 -126.421 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) @@ -33187,7 +33183,7 @@ O(0) 1.203e-13 H[13C][18O]O[18O]- 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 -136.886 -136.885 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.019 -137.019 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) @@ -33215,23 +33211,23 @@ O(0) 1.203e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.396e-16 - O[18O] 2.392e-16 2.396e-16 -15.621 -15.621 0.001 (0) - [18O]2 2.386e-19 2.390e-19 -18.622 -18.622 0.001 (0) +[18O](0) 2.795e-16 + O[18O] 2.790e-16 2.795e-16 -15.554 -15.554 0.001 (0) + [18O]2 2.783e-19 2.788e-19 -18.555 -18.555 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) -123.43 -126.29 -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) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -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) -16.33 -18.62 -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] @@ -33245,14 +33241,14 @@ O(0) 1.203e-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) -121.47 -124.33 -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) -36.43 -39.58 -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) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] Reaction step 23. @@ -33340,12 +33336,12 @@ 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 -2.2673e-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 -1.5543e-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 -1.7698e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7503e-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 @@ -33365,16 +33361,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium + pe = 11.271 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.506e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33387,7 +33383,7 @@ 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 -124.542 -124.542 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.680 -124.679 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) @@ -33416,13 +33412,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.647e-40 - H2 2.324e-40 2.327e-40 -39.634 -39.633 0.001 (0) -O(0) 1.536e-13 - O2 7.652e-14 7.665e-14 -13.116 -13.116 0.001 (0) - O[18O] 3.053e-16 3.058e-16 -15.515 -15.515 0.001 (0) +H(0) 4.293e-40 + H2 2.147e-40 2.150e-40 -39.668 -39.668 0.001 (0) +O(0) 1.800e-13 + O2 8.965e-14 8.980e-14 -13.047 -13.047 0.001 (0) + O[18O] 3.577e-16 3.583e-16 -15.446 -15.446 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.500 -126.499 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.637 -126.636 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) @@ -33442,7 +33438,7 @@ O(0) 1.536e-13 H[13C][18O]O[18O]- 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 -137.113 -137.112 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.250 -137.249 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) @@ -33470,23 +33466,23 @@ O(0) 1.536e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.059e-16 - O[18O] 3.053e-16 3.058e-16 -15.515 -15.515 0.001 (0) - [18O]2 3.046e-19 3.051e-19 -18.516 -18.516 0.001 (0) +[18O](0) 3.584e-16 + O[18O] 3.577e-16 3.583e-16 -15.446 -15.446 0.001 (0) + [18O]2 3.569e-19 3.575e-19 -18.447 -18.447 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) -123.64 -126.50 -2.86 [13C]H4 + [13C]H4(g) -123.78 -126.64 -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) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -134.39 -137.25 -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) -16.23 -18.52 -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] @@ -33500,14 +33496,14 @@ O(0) 1.536e-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) -121.68 -124.54 -2.86 CH4 + CH4(g) -121.82 -124.68 -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) -36.48 -39.63 -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) -10.22 -13.12 -2.89 O2 - O[18O](g) -12.92 -15.82 -2.89 O[18O] + O2(g) -10.15 -13.05 -2.89 O2 + O[18O](g) -12.85 -15.75 -2.89 O[18O] Reaction step 24. @@ -33595,12 +33591,12 @@ 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 -2.2808e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2854e-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 -2.7756e-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 -1.6352e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7442e-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 @@ -33620,16 +33616,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.246 Adjusted to redox equilibrium + pe = 11.268 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.492e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33642,7 +33638,7 @@ 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 -124.479 -124.478 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.658 -124.657 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) @@ -33671,13 +33667,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.821e-40 - H2 2.410e-40 2.414e-40 -39.618 -39.617 0.001 (0) -O(0) 1.428e-13 - O2 7.111e-14 7.123e-14 -13.148 -13.147 0.001 (0) - O[18O] 2.838e-16 2.842e-16 -15.547 -15.546 0.001 (0) +H(0) 4.348e-40 + H2 2.174e-40 2.178e-40 -39.663 -39.662 0.001 (0) +O(0) 1.755e-13 + O2 8.742e-14 8.756e-14 -13.058 -13.058 0.001 (0) + O[18O] 3.488e-16 3.494e-16 -15.457 -15.457 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.436 -126.435 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.615 -126.615 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) @@ -33697,7 +33693,7 @@ O(0) 1.428e-13 H[13C][18O]O[18O]- 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 -137.063 -137.063 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.243 -137.242 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) @@ -33725,23 +33721,23 @@ O(0) 1.428e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.843e-16 - O[18O] 2.838e-16 2.842e-16 -15.547 -15.546 0.001 (0) - [18O]2 2.831e-19 2.836e-19 -18.548 -18.547 0.001 (0) +[18O](0) 3.495e-16 + O[18O] 3.488e-16 3.494e-16 -15.457 -15.457 0.001 (0) + [18O]2 3.480e-19 3.486e-19 -18.458 -18.458 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) -123.58 -126.44 -2.86 [13C]H4 + [13C]H4(g) -123.75 -126.61 -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) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -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) -16.26 -18.55 -2.29 [18O]2 + [18O]2(g) -16.17 -18.46 -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] @@ -33755,14 +33751,14 @@ O(0) 1.428e-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) -121.62 -124.48 -2.86 CH4 + CH4(g) -121.80 -124.66 -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) -36.47 -39.62 -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) -10.25 -13.15 -2.89 O2 - O[18O](g) -12.95 -15.85 -2.89 O[18O] + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] Reaction step 25. @@ -33850,12 +33846,12 @@ 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 -2.223e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-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 -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 -1.6979e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7331e-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 @@ -33875,16 +33871,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.252 Adjusted to redox equilibrium + pe = 11.273 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.497e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -33897,7 +33893,7 @@ 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 -124.531 -124.531 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.697 -124.697 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) @@ -33926,13 +33922,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.676e-40 - H2 2.338e-40 2.342e-40 -39.631 -39.630 0.001 (0) -O(0) 1.518e-13 - O2 7.558e-14 7.570e-14 -13.122 -13.121 0.001 (0) - O[18O] 3.016e-16 3.021e-16 -15.521 -15.520 0.001 (0) +H(0) 4.250e-40 + H2 2.125e-40 2.129e-40 -39.673 -39.672 0.001 (0) +O(0) 1.837e-13 + O2 9.147e-14 9.162e-14 -13.039 -13.038 0.001 (0) + O[18O] 3.650e-16 3.656e-16 -15.438 -15.437 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.489 -126.488 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.655 -126.654 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) @@ -33952,7 +33948,7 @@ O(0) 1.518e-13 H[13C][18O]O[18O]- 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 -137.130 -137.129 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.296 -137.295 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) @@ -33980,23 +33976,23 @@ O(0) 1.518e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.022e-16 - O[18O] 3.016e-16 3.021e-16 -15.521 -15.520 0.001 (0) - [18O]2 3.008e-19 3.013e-19 -18.522 -18.521 0.001 (0) +[18O](0) 3.657e-16 + O[18O] 3.650e-16 3.656e-16 -15.438 -15.437 0.001 (0) + [18O]2 3.641e-19 3.647e-19 -18.439 -18.438 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) -123.63 -126.49 -2.86 [13C]H4 + [13C]H4(g) -123.79 -126.65 -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) -134.27 -137.13 -2.86 [14C]H4 + [14C]H4(g) -134.44 -137.30 -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) -16.23 -18.52 -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] @@ -34010,14 +34006,14 @@ O(0) 1.518e-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) -121.67 -124.53 -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) -36.48 -39.63 -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) -10.23 -13.12 -2.89 O2 - O[18O](g) -12.93 -15.82 -2.89 O[18O] + O2(g) -10.15 -13.04 -2.89 O2 + O[18O](g) -12.85 -15.74 -2.89 O[18O] Reaction step 26. @@ -34105,12 +34101,12 @@ 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 -2.2606e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-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 -8.6597e-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 -1.7539e-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 @@ -34130,16 +34126,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.243 Adjusted to redox equilibrium + pe = 11.265 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.509e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34152,7 +34148,7 @@ 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 -124.454 -124.453 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.629 -124.629 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) @@ -34181,13 +34177,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.891e-40 - H2 2.445e-40 2.449e-40 -39.612 -39.611 0.001 (0) -O(0) 1.387e-13 - O2 6.909e-14 6.920e-14 -13.161 -13.160 0.001 (0) - O[18O] 2.757e-16 2.762e-16 -15.560 -15.559 0.001 (0) +H(0) 4.420e-40 + H2 2.210e-40 2.214e-40 -39.656 -39.655 0.001 (0) +O(0) 1.699e-13 + O2 8.459e-14 8.473e-14 -13.073 -13.072 0.001 (0) + O[18O] 3.376e-16 3.381e-16 -15.472 -15.471 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.411 -126.410 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.587 -126.586 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) @@ -34207,7 +34203,7 @@ O(0) 1.387e-13 H[13C][18O]O[18O]- 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 -137.066 -137.065 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.241 -137.241 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) @@ -34235,23 +34231,23 @@ O(0) 1.387e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.762e-16 - O[18O] 2.757e-16 2.762e-16 -15.560 -15.559 0.001 (0) - [18O]2 2.750e-19 2.755e-19 -18.561 -18.560 0.001 (0) +[18O](0) 3.382e-16 + O[18O] 3.376e-16 3.381e-16 -15.472 -15.471 0.001 (0) + [18O]2 3.367e-19 3.373e-19 -18.473 -18.472 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) -123.73 -126.59 -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) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]H4(g) -134.38 -137.24 -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) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -16.18 -18.47 -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] @@ -34265,14 +34261,14 @@ O(0) 1.387e-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) -121.77 -124.63 -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) -36.46 -39.61 -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) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] Reaction step 27. @@ -34360,12 +34356,12 @@ 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 -2.2627e-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 -4.774e-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 -1.719e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6709e-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 @@ -34385,16 +34381,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium + pe = 11.264 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.529e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34407,7 +34403,7 @@ 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 -124.410 -124.409 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.627 -124.627 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) @@ -34436,13 +34432,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.015e-40 - H2 2.508e-40 2.512e-40 -39.601 -39.600 0.001 (0) -O(0) 1.319e-13 - O2 6.571e-14 6.581e-14 -13.182 -13.182 0.001 (0) - O[18O] 2.622e-16 2.626e-16 -15.581 -15.581 0.001 (0) +H(0) 4.425e-40 + H2 2.213e-40 2.216e-40 -39.655 -39.654 0.001 (0) +O(0) 1.695e-13 + O2 8.439e-14 8.453e-14 -13.074 -13.073 0.001 (0) + O[18O] 3.368e-16 3.373e-16 -15.473 -15.472 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.367 -126.366 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.584 -126.584 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) @@ -34462,7 +34458,7 @@ O(0) 1.319e-13 H[13C][18O]O[18O]- 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 -137.035 -137.034 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.252 -137.252 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) @@ -34490,23 +34486,23 @@ O(0) 1.319e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.627e-16 - O[18O] 2.622e-16 2.626e-16 -15.581 -15.581 0.001 (0) - [18O]2 2.616e-19 2.620e-19 -18.582 -18.582 0.001 (0) +[18O](0) 3.374e-16 + O[18O] 3.368e-16 3.373e-16 -15.473 -15.472 0.001 (0) + [18O]2 3.359e-19 3.365e-19 -18.474 -18.473 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) -123.51 -126.37 -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) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]H4(g) -134.39 -137.25 -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) -16.29 -18.58 -2.29 [18O]2 + [18O]2(g) -16.18 -18.47 -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] @@ -34520,14 +34516,14 @@ O(0) 1.319e-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) -121.55 -124.41 -2.86 CH4 + CH4(g) -121.77 -124.63 -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) -36.45 -39.60 -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) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] Reaction step 28. @@ -34615,12 +34611,12 @@ 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 -2.2614e-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 -7.6605e-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 -1.8096e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7537e-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 @@ -34640,16 +34636,16 @@ 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 = 11.256 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.524e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34662,7 +34658,7 @@ 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 -124.277 -124.276 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.561 -124.560 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) @@ -34691,13 +34687,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.415e-40 - H2 2.708e-40 2.712e-40 -39.567 -39.567 0.001 (0) -O(0) 1.131e-13 - O2 5.635e-14 5.644e-14 -13.249 -13.248 0.001 (0) - O[18O] 2.249e-16 2.252e-16 -15.648 -15.647 0.001 (0) +H(0) 4.598e-40 + H2 2.299e-40 2.303e-40 -39.638 -39.638 0.001 (0) +O(0) 1.569e-13 + O2 7.816e-14 7.828e-14 -13.107 -13.106 0.001 (0) + O[18O] 3.119e-16 3.124e-16 -15.506 -15.505 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.234 -126.233 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.518 -126.517 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) @@ -34717,7 +34713,7 @@ O(0) 1.131e-13 H[13C][18O]O[18O]- 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 -136.914 -136.913 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.198 -137.198 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) @@ -34745,23 +34741,23 @@ O(0) 1.131e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.253e-16 - O[18O] 2.249e-16 2.252e-16 -15.648 -15.647 0.001 (0) - [18O]2 2.243e-19 2.247e-19 -18.649 -18.648 0.001 (0) +[18O](0) 3.125e-16 + O[18O] 3.119e-16 3.124e-16 -15.506 -15.505 0.001 (0) + [18O]2 3.111e-19 3.116e-19 -18.507 -18.506 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) -123.37 -126.23 -2.86 [13C]H4 + [13C]H4(g) -123.66 -126.52 -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) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.05 -136.91 -2.86 [14C]H4 + [14C]H4(g) -134.34 -137.20 -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) -16.36 -18.65 -2.29 [18O]2 + [18O]2(g) -16.22 -18.51 -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] @@ -34775,14 +34771,14 @@ O(0) 1.131e-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) -121.70 -124.56 -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) -36.42 -39.57 -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) -10.36 -13.25 -2.89 O2 - O[18O](g) -13.06 -15.95 -2.89 O[18O] + O2(g) -10.21 -13.11 -2.89 O2 + O[18O](g) -12.91 -15.81 -2.89 O[18O] Reaction step 29. @@ -34870,12 +34866,12 @@ 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 -2.26e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2604e-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 -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 -1.7383e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7415e-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 @@ -34895,16 +34891,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.185 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.539e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -34917,7 +34913,7 @@ 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 -123.991 -123.990 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.359 -124.358 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) @@ -34946,13 +34942,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.383e-40 - H2 3.192e-40 3.197e-40 -39.496 -39.495 0.001 (0) -O(0) 8.144e-14 - O2 4.056e-14 4.062e-14 -13.392 -13.391 0.001 (0) - O[18O] 1.618e-16 1.621e-16 -15.791 -15.790 0.001 (0) +H(0) 5.165e-40 + H2 2.582e-40 2.587e-40 -39.588 -39.587 0.001 (0) +O(0) 1.244e-13 + O2 6.195e-14 6.205e-14 -13.208 -13.207 0.001 (0) + O[18O] 2.472e-16 2.476e-16 -15.607 -15.606 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.948 -125.947 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.316 -126.315 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) @@ -34972,7 +34968,7 @@ O(0) 8.144e-14 H[13C][18O]O[18O]- 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 -136.641 -136.640 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.009 -137.008 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) @@ -35000,23 +34996,23 @@ O(0) 8.144e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.622e-16 - O[18O] 1.618e-16 1.621e-16 -15.791 -15.790 0.001 (0) - [18O]2 1.614e-19 1.617e-19 -18.792 -18.791 0.001 (0) +[18O](0) 2.477e-16 + O[18O] 2.472e-16 2.476e-16 -15.607 -15.606 0.001 (0) + [18O]2 2.466e-19 2.470e-19 -18.608 -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) -123.09 -125.95 -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) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -133.78 -136.64 -2.86 [14C]H4 + [14C]H4(g) -134.15 -137.01 -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) -16.50 -18.79 -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] @@ -35030,14 +35026,14 @@ O(0) 8.144e-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) -121.13 -123.99 -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) -36.35 -39.50 -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) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] Reaction step 30. @@ -35125,12 +35121,12 @@ 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 -2.2558e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-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 -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 -1.766e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6956e-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 @@ -35150,16 +35146,16 @@ 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 = 11.221 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.529e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35172,7 +35168,7 @@ 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 -123.880 -123.879 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.281 -124.280 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) @@ -35201,13 +35197,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.805e-40 - H2 3.402e-40 3.408e-40 -39.468 -39.467 0.001 (0) -O(0) 7.166e-14 - O2 3.569e-14 3.575e-14 -13.447 -13.447 0.001 (0) - O[18O] 1.424e-16 1.426e-16 -15.846 -15.846 0.001 (0) +H(0) 5.401e-40 + H2 2.701e-40 2.705e-40 -39.569 -39.568 0.001 (0) +O(0) 1.137e-13 + O2 5.664e-14 5.674e-14 -13.247 -13.246 0.001 (0) + O[18O] 2.260e-16 2.264e-16 -15.646 -15.645 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.837 -125.836 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.238 -126.237 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) @@ -35227,7 +35223,7 @@ O(0) 7.166e-14 H[13C][18O]O[18O]- 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 -136.542 -136.541 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.943 -136.942 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) @@ -35255,23 +35251,23 @@ O(0) 7.166e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.427e-16 - O[18O] 1.424e-16 1.426e-16 -15.846 -15.846 0.001 (0) - [18O]2 1.421e-19 1.423e-19 -18.848 -18.847 0.001 (0) +[18O](0) 2.265e-16 + O[18O] 2.260e-16 2.264e-16 -15.646 -15.645 0.001 (0) + [18O]2 2.255e-19 2.259e-19 -18.647 -18.646 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) -122.98 -125.84 -2.86 [13C]H4 + [13C]H4(g) -123.38 -126.24 -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) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 + [14C]H4(g) -134.08 -136.94 -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) -16.56 -18.85 -2.29 [18O]2 + [18O]2(g) -16.36 -18.65 -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] @@ -35285,14 +35281,14 @@ O(0) 7.166e-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) -121.42 -124.28 -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) -36.32 -39.47 -3.15 H2 + H2(g) -36.42 -39.57 -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) -10.55 -13.45 -2.89 O2 - O[18O](g) -13.25 -16.15 -2.89 O[18O] + O2(g) -10.35 -13.25 -2.89 O2 + O[18O](g) -13.05 -15.95 -2.89 O[18O] Reaction step 31. @@ -35380,12 +35376,12 @@ 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 -2.2847e-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 -5.8842e-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 -1.7385e-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 @@ -35405,16 +35401,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.110 Adjusted to redox equilibrium + pe = 11.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.547e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35427,7 +35423,7 @@ 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 -123.390 -123.389 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 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -35456,13 +35452,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.022e-40 - H2 4.511e-40 4.519e-40 -39.346 -39.345 0.001 (0) -O(0) 4.077e-14 - O2 2.030e-14 2.033e-14 -13.692 -13.692 0.001 (0) - O[18O] 8.101e-17 8.114e-17 -16.091 -16.091 0.001 (0) +H(0) 6.362e-40 + H2 3.181e-40 3.186e-40 -39.497 -39.497 0.001 (0) +O(0) 8.199e-14 + O2 4.083e-14 4.090e-14 -13.389 -13.388 0.001 (0) + O[18O] 1.629e-16 1.632e-16 -15.788 -15.787 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.347 -125.346 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.954 -125.953 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) @@ -35482,7 +35478,7 @@ O(0) 4.077e-14 H[13C][18O]O[18O]- 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 -136.063 -136.063 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.670 -136.670 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) @@ -35510,23 +35506,23 @@ O(0) 4.077e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.117e-17 - O[18O] 8.101e-17 8.114e-17 -16.091 -16.091 0.001 (0) - [18O]2 8.082e-20 8.095e-20 -19.093 -19.092 0.001 (0) +[18O](0) 1.633e-16 + O[18O] 1.629e-16 1.632e-16 -15.788 -15.787 0.001 (0) + [18O]2 1.626e-19 1.628e-19 -18.789 -18.788 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.49 -125.35 -2.86 [13C]H4 + [13C]H4(g) -123.09 -125.95 -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) -133.20 -136.06 -2.86 [14C]H4 + [14C]H4(g) -133.81 -136.67 -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) -16.80 -19.09 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35540,14 +35536,14 @@ O(0) 4.077e-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) -120.53 -123.39 -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) -36.20 -39.35 -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) -10.80 -13.69 -2.89 O2 - O[18O](g) -13.50 -16.39 -2.89 O[18O] + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] Reaction step 32. @@ -35635,12 +35631,12 @@ 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 -2.2486e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-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 -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 -1.6827e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7346e-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 @@ -35660,16 +35656,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.076 Adjusted to redox equilibrium + pe = 11.169 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.557e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35682,7 +35678,7 @@ 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 -123.118 -123.117 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.864 -123.863 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) @@ -35711,13 +35707,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.055e-39 - H2 5.276e-40 5.285e-40 -39.278 -39.277 0.001 (0) -O(0) 2.980e-14 - O2 1.484e-14 1.486e-14 -13.829 -13.828 0.001 (0) - O[18O] 5.922e-17 5.932e-17 -16.228 -16.227 0.001 (0) +H(0) 6.869e-40 + H2 3.434e-40 3.440e-40 -39.464 -39.463 0.001 (0) +O(0) 7.034e-14 + O2 3.503e-14 3.509e-14 -13.456 -13.455 0.001 (0) + O[18O] 1.398e-16 1.400e-16 -15.855 -15.854 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.075 -125.074 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.820 -125.820 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) @@ -35737,7 +35733,7 @@ O(0) 2.980e-14 H[13C][18O]O[18O]- 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 -135.803 -135.802 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.548 -136.548 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) @@ -35765,23 +35761,23 @@ O(0) 2.980e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.934e-17 - O[18O] 5.922e-17 5.932e-17 -16.228 -16.227 0.001 (0) - [18O]2 5.908e-20 5.917e-20 -19.229 -19.228 0.001 (0) +[18O](0) 1.401e-16 + O[18O] 1.398e-16 1.400e-16 -15.855 -15.854 0.001 (0) + [18O]2 1.394e-19 1.397e-19 -18.856 -18.855 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) -122.21 -125.07 -2.86 [13C]H4 + [13C]H4(g) -122.96 -125.82 -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) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -132.94 -135.80 -2.86 [14C]H4 + [14C]H4(g) -133.69 -136.55 -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) -16.94 -19.23 -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] @@ -35795,14 +35791,14 @@ O(0) 2.980e-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) -120.26 -123.12 -2.86 CH4 + CH4(g) -121.00 -123.86 -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) -36.13 -39.28 -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) -10.94 -13.83 -2.89 O2 - O[18O](g) -13.64 -16.53 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] Reaction step 33. @@ -35890,12 +35886,12 @@ 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 -2.2464e-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 -5.218e-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 -1.722e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8121e-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 @@ -35915,16 +35911,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.115 Adjusted to redox equilibrium + pe = 11.165 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.534e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -35937,7 +35933,7 @@ 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 -123.428 -123.427 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.836 -123.835 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) @@ -35966,13 +35962,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.825e-40 - H2 4.413e-40 4.420e-40 -39.355 -39.355 0.001 (0) -O(0) 4.261e-14 - O2 2.122e-14 2.125e-14 -13.673 -13.673 0.001 (0) - O[18O] 8.467e-17 8.481e-17 -16.072 -16.072 0.001 (0) +H(0) 6.980e-40 + H2 3.490e-40 3.496e-40 -39.457 -39.456 0.001 (0) +O(0) 6.812e-14 + O2 3.392e-14 3.398e-14 -13.470 -13.469 0.001 (0) + O[18O] 1.354e-16 1.356e-16 -15.868 -15.868 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.385 -125.384 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.793 -125.792 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) @@ -35992,7 +35988,7 @@ O(0) 4.261e-14 H[13C][18O]O[18O]- 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 -136.124 -136.123 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.532 -136.531 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) @@ -36020,23 +36016,23 @@ O(0) 4.261e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.484e-17 - O[18O] 8.467e-17 8.481e-17 -16.072 -16.072 0.001 (0) - [18O]2 8.447e-20 8.461e-20 -19.073 -19.073 0.001 (0) +[18O](0) 1.356e-16 + O[18O] 1.354e-16 1.356e-16 -15.868 -15.868 0.001 (0) + [18O]2 1.350e-19 1.353e-19 -18.870 -18.869 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) -122.52 -125.38 -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) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 + [14C]H4(g) -133.67 -136.53 -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) -16.78 -19.07 -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] @@ -36050,14 +36046,14 @@ O(0) 4.261e-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) -120.57 -123.43 -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) -36.20 -39.35 -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) -10.78 -13.67 -2.89 O2 - O[18O](g) -13.48 -16.37 -2.89 O[18O] + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] Reaction step 34. @@ -36145,12 +36141,12 @@ 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 -2.2473e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2478e-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 -1.5543e-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 -1.7519e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7819e-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 @@ -36170,16 +36166,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.011 Adjusted to redox equilibrium + pe = 11.125 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.512e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36192,7 +36188,7 @@ 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 -122.602 -122.601 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.513 -123.512 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) @@ -36221,13 +36217,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.420e-39 - H2 7.099e-40 7.110e-40 -39.149 -39.148 0.001 (0) -O(0) 1.646e-14 - O2 8.199e-15 8.212e-15 -14.086 -14.086 0.001 (0) - O[18O] 3.272e-17 3.277e-17 -16.485 -16.485 0.001 (0) +H(0) 8.407e-40 + H2 4.203e-40 4.210e-40 -39.376 -39.376 0.001 (0) +O(0) 4.695e-14 + O2 2.338e-14 2.342e-14 -13.631 -13.630 0.001 (0) + O[18O] 9.331e-17 9.347e-17 -16.030 -16.029 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.559 -124.558 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.469 -125.469 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) @@ -36247,7 +36243,7 @@ O(0) 1.646e-14 H[13C][18O]O[18O]- 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 -135.309 -135.308 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.219 -136.219 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) @@ -36275,23 +36271,23 @@ O(0) 1.646e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.278e-17 - O[18O] 3.272e-17 3.277e-17 -16.485 -16.485 0.001 (0) - [18O]2 3.264e-20 3.269e-20 -19.486 -19.486 0.001 (0) +[18O](0) 9.350e-17 + O[18O] 9.331e-17 9.347e-17 -16.030 -16.029 0.001 (0) + [18O]2 9.309e-20 9.324e-20 -19.031 -19.030 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) -121.70 -124.56 -2.86 [13C]H4 + [13C]H4(g) -122.61 -125.47 -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) -132.45 -135.31 -2.86 [14C]H4 + [14C]H4(g) -133.36 -136.22 -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) -17.20 -19.49 -2.29 [18O]2 + [18O]2(g) -16.74 -19.03 -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] @@ -36305,14 +36301,14 @@ O(0) 1.646e-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) -119.74 -122.60 -2.86 CH4 + CH4(g) -120.65 -123.51 -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) -36.00 -39.15 -3.15 H2 + H2(g) -36.23 -39.38 -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) -11.19 -14.09 -2.89 O2 - O[18O](g) -13.89 -16.79 -2.89 O[18O] + O2(g) -10.74 -13.63 -2.89 O2 + O[18O](g) -13.44 -16.33 -2.89 O[18O] Reaction step 35. @@ -36400,12 +36396,12 @@ 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 -2.2814e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2743e-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 -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 -1.6915e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8511e-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 @@ -36425,16 +36421,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.094 Adjusted to redox equilibrium + pe = 11.147 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.505e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36447,7 +36443,7 @@ 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 -123.262 -123.261 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.690 -123.689 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) @@ -36476,13 +36472,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.711e-40 - H2 4.855e-40 4.863e-40 -39.314 -39.313 0.001 (0) -O(0) 3.519e-14 - O2 1.753e-14 1.755e-14 -13.756 -13.756 0.001 (0) - O[18O] 6.993e-17 7.005e-17 -16.155 -16.155 0.001 (0) +H(0) 7.592e-40 + H2 3.796e-40 3.802e-40 -39.421 -39.420 0.001 (0) +O(0) 5.757e-14 + O2 2.867e-14 2.872e-14 -13.543 -13.542 0.001 (0) + O[18O] 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.219 -125.218 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.646 -125.646 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) @@ -36502,7 +36498,7 @@ O(0) 3.519e-14 H[13C][18O]O[18O]- 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 -135.979 -135.979 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.407 -136.406 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) @@ -36530,23 +36526,23 @@ O(0) 3.519e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.007e-17 - O[18O] 6.993e-17 7.005e-17 -16.155 -16.155 0.001 (0) - [18O]2 6.976e-20 6.988e-20 -19.156 -19.156 0.001 (0) +[18O](0) 1.146e-16 + O[18O] 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) + [18O]2 1.141e-19 1.143e-19 -18.943 -18.942 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) -122.36 -125.22 -2.86 [13C]H4 + [13C]H4(g) -122.79 -125.65 -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) -133.12 -135.98 -2.86 [14C]H4 + [14C]H4(g) -133.55 -136.41 -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) -16.87 -19.16 -2.29 [18O]2 + [18O]2(g) -16.65 -18.94 -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] @@ -36560,14 +36556,14 @@ O(0) 3.519e-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) -120.40 -123.26 -2.86 CH4 + CH4(g) -120.83 -123.69 -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) -36.16 -39.31 -3.15 H2 + H2(g) -36.27 -39.42 -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) -10.86 -13.76 -2.89 O2 - O[18O](g) -13.56 -16.46 -2.89 O[18O] + O2(g) -10.65 -13.54 -2.89 O2 + O[18O](g) -13.35 -16.24 -2.89 O[18O] Reaction step 36. @@ -36655,12 +36651,12 @@ 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 -2.2552e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-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 -6.5503e-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 -1.6241e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7776e-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 @@ -36680,16 +36676,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.073 Adjusted to redox equilibrium + pe = 11.097 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.496e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36702,7 +36698,7 @@ 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 -123.093 -123.092 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.290 -123.289 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) @@ -36731,13 +36727,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.070e-39 - H2 5.352e-40 5.361e-40 -39.271 -39.271 0.001 (0) -O(0) 2.896e-14 - O2 1.442e-14 1.444e-14 -13.841 -13.840 0.001 (0) - O[18O] 5.755e-17 5.764e-17 -16.240 -16.239 0.001 (0) +H(0) 9.556e-40 + H2 4.778e-40 4.786e-40 -39.321 -39.320 0.001 (0) +O(0) 3.634e-14 + O2 1.810e-14 1.813e-14 -13.742 -13.742 0.001 (0) + O[18O] 7.221e-17 7.233e-17 -16.141 -16.141 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.049 -125.049 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.247 -125.246 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) @@ -36757,7 +36753,7 @@ O(0) 2.896e-14 H[13C][18O]O[18O]- 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 -135.820 -135.820 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.017 -136.017 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) @@ -36785,23 +36781,23 @@ O(0) 2.896e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.766e-17 - O[18O] 5.755e-17 5.764e-17 -16.240 -16.239 0.001 (0) - [18O]2 5.741e-20 5.750e-20 -19.241 -19.240 0.001 (0) +[18O](0) 7.235e-17 + O[18O] 7.221e-17 7.233e-17 -16.141 -16.141 0.001 (0) + [18O]2 7.204e-20 7.215e-20 -19.142 -19.142 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) -122.19 -125.05 -2.86 [13C]H4 + [13C]H4(g) -122.39 -125.25 -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) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -132.96 -135.82 -2.86 [14C]H4 + [14C]H4(g) -133.16 -136.02 -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) -16.95 -19.24 -2.29 [18O]2 + [18O]2(g) -16.85 -19.14 -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] @@ -36815,14 +36811,14 @@ O(0) 2.896e-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) -120.23 -123.09 -2.86 CH4 + CH4(g) -120.43 -123.29 -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) -36.12 -39.27 -3.15 H2 + H2(g) -36.17 -39.32 -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) -10.95 -13.84 -2.89 O2 - O[18O](g) -13.65 -16.54 -2.89 O[18O] + O2(g) -10.85 -13.74 -2.89 O2 + O[18O](g) -13.55 -16.44 -2.89 O[18O] Reaction step 37. @@ -36910,12 +36906,12 @@ 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 -2.2641e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-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 -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 -1.8656e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7387e-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 @@ -36935,16 +36931,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.103 Adjusted to redox equilibrium + pe = 11.136 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.510e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -36957,7 +36953,7 @@ 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 -123.339 -123.338 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.602 -123.602 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) @@ -36986,13 +36982,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.290e-40 - H2 4.645e-40 4.652e-40 -39.333 -39.332 0.001 (0) -O(0) 3.845e-14 - O2 1.915e-14 1.918e-14 -13.718 -13.717 0.001 (0) - O[18O] 7.641e-17 7.654e-17 -16.117 -16.116 0.001 (0) +H(0) 7.984e-40 + H2 3.992e-40 3.998e-40 -39.399 -39.398 0.001 (0) +O(0) 5.206e-14 + O2 2.593e-14 2.597e-14 -13.586 -13.586 0.001 (0) + O[18O] 1.035e-16 1.036e-16 -15.985 -15.985 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.296 -125.295 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.559 -125.558 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) @@ -37012,7 +37008,7 @@ O(0) 3.845e-14 H[13C][18O]O[18O]- 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 -136.077 -136.076 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.340 -136.339 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) @@ -37040,23 +37036,23 @@ O(0) 3.845e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 7.657e-17 - O[18O] 7.641e-17 7.654e-17 -16.117 -16.116 0.001 (0) - [18O]2 7.623e-20 7.636e-20 -19.118 -19.117 0.001 (0) +[18O](0) 1.037e-16 + O[18O] 1.035e-16 1.036e-16 -15.985 -15.985 0.001 (0) + [18O]2 1.032e-19 1.034e-19 -18.986 -18.986 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) -122.44 -125.30 -2.86 [13C]H4 + [13C]H4(g) -122.70 -125.56 -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) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 + [14C]H4(g) -133.48 -136.34 -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) -16.83 -19.12 -2.29 [18O]2 + [18O]2(g) -16.70 -18.99 -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] @@ -37070,14 +37066,14 @@ O(0) 3.845e-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) -120.48 -123.34 -2.86 CH4 + CH4(g) -120.74 -123.60 -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) -36.18 -39.33 -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) -10.82 -13.72 -2.89 O2 - O[18O](g) -13.52 -16.42 -2.89 O[18O] + O2(g) -10.69 -13.59 -2.89 O2 + O[18O](g) -13.39 -16.29 -2.89 O[18O] Reaction step 38. @@ -37165,12 +37161,12 @@ 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 -2.2455e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2502e-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 -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 -1.6568e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37190,16 +37186,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.191 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.494e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37212,7 +37208,7 @@ 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 -124.040 -124.039 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.158 -124.158 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) @@ -37241,13 +37237,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.205e-40 - H2 3.103e-40 3.108e-40 -39.508 -39.508 0.001 (0) -O(0) 8.617e-14 - O2 4.291e-14 4.299e-14 -13.367 -13.367 0.001 (0) - O[18O] 1.712e-16 1.715e-16 -15.766 -15.766 0.001 (0) +H(0) 5.797e-40 + H2 2.898e-40 2.903e-40 -39.538 -39.537 0.001 (0) +O(0) 9.875e-14 + O2 4.918e-14 4.926e-14 -13.308 -13.308 0.001 (0) + O[18O] 1.962e-16 1.966e-16 -15.707 -15.706 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.997 -125.996 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.115 -126.114 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) @@ -37267,7 +37263,7 @@ O(0) 8.617e-14 H[13C][18O]O[18O]- 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 -136.787 -136.787 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.906 -136.905 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) @@ -37295,23 +37291,23 @@ O(0) 8.617e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.716e-16 - O[18O] 1.712e-16 1.715e-16 -15.766 -15.766 0.001 (0) - [18O]2 1.708e-19 1.711e-19 -18.767 -18.767 0.001 (0) +[18O](0) 1.966e-16 + O[18O] 1.962e-16 1.966e-16 -15.707 -15.706 0.001 (0) + [18O]2 1.958e-19 1.961e-19 -18.708 -18.708 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) -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) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -133.93 -136.79 -2.86 [14C]H4 + [14C]H4(g) -134.04 -136.90 -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) -16.48 -18.77 -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] @@ -37325,14 +37321,14 @@ O(0) 8.617e-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) -121.18 -124.04 -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) -36.36 -39.51 -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) -10.47 -13.37 -2.89 O2 - O[18O](g) -13.17 -16.07 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] Reaction step 39. @@ -37420,12 +37416,12 @@ 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 -2.2305e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-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 -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 -1.7556e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6824e-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 @@ -37445,16 +37441,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.224 Adjusted to redox equilibrium + pe = 11.235 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.807e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.506e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37467,7 +37463,7 @@ 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 -124.307 -124.306 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.393 -124.393 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) @@ -37496,13 +37492,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.323e-40 - H2 2.661e-40 2.666e-40 -39.575 -39.574 0.001 (0) -O(0) 1.171e-13 - O2 5.833e-14 5.843e-14 -13.234 -13.233 0.001 (0) - O[18O] 2.328e-16 2.331e-16 -15.633 -15.632 0.001 (0) +H(0) 5.063e-40 + H2 2.532e-40 2.536e-40 -39.597 -39.596 0.001 (0) +O(0) 1.294e-13 + O2 6.446e-14 6.457e-14 -13.191 -13.190 0.001 (0) + O[18O] 2.572e-16 2.576e-16 -15.590 -15.589 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.263 -126.262 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.350 -126.349 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) @@ -37522,7 +37518,7 @@ O(0) 1.171e-13 H[13C][18O]O[18O]- 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 -137.063 -137.063 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.150 -137.150 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) @@ -37550,23 +37546,23 @@ O(0) 1.171e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.332e-16 - O[18O] 2.328e-16 2.331e-16 -15.633 -15.632 0.001 (0) - [18O]2 2.322e-19 2.326e-19 -18.634 -18.633 0.001 (0) +[18O](0) 2.577e-16 + O[18O] 2.572e-16 2.576e-16 -15.590 -15.589 0.001 (0) + [18O]2 2.566e-19 2.570e-19 -18.591 -18.590 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) -123.40 -126.26 -2.86 [13C]H4 + [13C]H4(g) -123.49 -126.35 -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) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]H4(g) -134.29 -137.15 -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) -16.34 -18.63 -2.29 [18O]2 + [18O]2(g) -16.30 -18.59 -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] @@ -37580,14 +37576,14 @@ O(0) 1.171e-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) -121.45 -124.31 -2.86 CH4 + CH4(g) -121.53 -124.39 -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) -36.42 -39.57 -3.15 H2 + H2(g) -36.45 -39.60 -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) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] + O2(g) -10.30 -13.19 -2.89 O2 + O[18O](g) -13.00 -15.89 -2.89 O[18O] Reaction step 40. @@ -37675,12 +37671,12 @@ 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 -2.2543e-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 -3.6637e-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 -1.6419e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7703e-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 @@ -37700,16 +37696,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.209 Adjusted to redox equilibrium + pe = 11.221 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.483e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37722,7 +37718,7 @@ 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 -124.187 -124.186 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.280 -124.279 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) @@ -37751,13 +37747,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.701e-40 - H2 2.851e-40 2.855e-40 -39.545 -39.544 0.001 (0) -O(0) 1.021e-13 - O2 5.084e-14 5.092e-14 -13.294 -13.293 0.001 (0) - O[18O] 2.029e-16 2.032e-16 -15.693 -15.692 0.001 (0) +H(0) 5.404e-40 + H2 2.702e-40 2.707e-40 -39.568 -39.568 0.001 (0) +O(0) 1.136e-13 + O2 5.659e-14 5.668e-14 -13.247 -13.247 0.001 (0) + O[18O] 2.258e-16 2.262e-16 -15.646 -15.646 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.144 -126.143 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.237 -126.236 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) @@ -37777,7 +37773,7 @@ O(0) 1.021e-13 H[13C][18O]O[18O]- 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 -136.953 -136.953 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.046 -137.046 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) @@ -37805,23 +37801,23 @@ O(0) 1.021e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.033e-16 - O[18O] 2.029e-16 2.032e-16 -15.693 -15.692 0.001 (0) - [18O]2 2.024e-19 2.027e-19 -18.694 -18.693 0.001 (0) +[18O](0) 2.262e-16 + O[18O] 2.258e-16 2.262e-16 -15.646 -15.646 0.001 (0) + [18O]2 2.253e-19 2.256e-19 -18.647 -18.647 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) -123.28 -126.14 -2.86 [13C]H4 + [13C]H4(g) -123.38 -126.24 -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) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -134.19 -137.05 -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) -16.40 -18.69 -2.29 [18O]2 + [18O]2(g) -16.36 -18.65 -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] @@ -37835,14 +37831,14 @@ O(0) 1.021e-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) -121.33 -124.19 -2.86 CH4 + CH4(g) -121.42 -124.28 -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) -36.39 -39.54 -3.15 H2 + H2(g) -36.42 -39.57 -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) -10.35 -13.25 -2.89 O2 + O[18O](g) -13.05 -15.95 -2.89 O[18O] Reaction step 41. @@ -37930,12 +37926,12 @@ 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 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.271e-09 0 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 -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 -1.7765e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6924e-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 @@ -37955,16 +37951,16 @@ 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 = 11.216 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Electrical balance (eq) = -4.477e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -37977,7 +37973,7 @@ 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 -124.152 -124.152 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.243 -124.242 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) @@ -38006,13 +38002,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.817e-40 - H2 2.908e-40 2.913e-40 -39.536 -39.536 0.001 (0) -O(0) 9.808e-14 - O2 4.884e-14 4.892e-14 -13.311 -13.310 0.001 (0) - O[18O] 1.949e-16 1.952e-16 -15.710 -15.709 0.001 (0) +H(0) 5.521e-40 + H2 2.761e-40 2.765e-40 -39.559 -39.558 0.001 (0) +O(0) 1.089e-13 + O2 5.421e-14 5.430e-14 -13.266 -13.265 0.001 (0) + O[18O] 2.163e-16 2.167e-16 -15.665 -15.664 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.109 -126.108 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.200 -126.199 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) @@ -38032,7 +38028,7 @@ O(0) 9.808e-14 H[13C][18O]O[18O]- 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 -136.928 -136.927 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.018 -137.018 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) @@ -38060,23 +38056,23 @@ O(0) 9.808e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.953e-16 - O[18O] 1.949e-16 1.952e-16 -15.710 -15.709 0.001 (0) - [18O]2 1.944e-19 1.948e-19 -18.711 -18.711 0.001 (0) +[18O](0) 2.168e-16 + O[18O] 2.163e-16 2.167e-16 -15.665 -15.664 0.001 (0) + [18O]2 2.158e-19 2.162e-19 -18.666 -18.665 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) -123.25 -126.11 -2.86 [13C]H4 + [13C]H4(g) -123.34 -126.20 -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) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -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) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -16.37 -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] @@ -38090,14 +38086,14 @@ O(0) 9.808e-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) -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) -36.39 -39.54 -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) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -10.37 -13.27 -2.89 O2 + O[18O](g) -13.07 -15.97 -2.89 O[18O] Reaction step 42. @@ -38185,12 +38181,12 @@ 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 -2.2825e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2707e-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 -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 -1.6546e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7089e-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 @@ -38210,16 +38206,16 @@ 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 = 11.210 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.474e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38232,7 +38228,7 @@ 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 -124.167 -124.167 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.192 -124.191 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) @@ -38261,13 +38257,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.767e-40 - H2 2.883e-40 2.888e-40 -39.540 -39.539 0.001 (0) -O(0) 9.978e-14 - O2 4.969e-14 4.977e-14 -13.304 -13.303 0.001 (0) - O[18O] 1.983e-16 1.986e-16 -15.703 -15.702 0.001 (0) +H(0) 5.686e-40 + H2 2.843e-40 2.848e-40 -39.546 -39.546 0.001 (0) +O(0) 1.026e-13 + O2 5.112e-14 5.120e-14 -13.291 -13.291 0.001 (0) + O[18O] 2.040e-16 2.043e-16 -15.690 -15.690 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.124 -126.123 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.148 -126.148 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) @@ -38287,7 +38283,7 @@ O(0) 9.978e-14 H[13C][18O]O[18O]- 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 -136.952 -136.951 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.976 -136.976 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) @@ -38315,23 +38311,23 @@ O(0) 9.978e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.987e-16 - O[18O] 1.983e-16 1.986e-16 -15.703 -15.702 0.001 (0) - [18O]2 1.978e-19 1.981e-19 -18.704 -18.703 0.001 (0) +[18O](0) 2.044e-16 + O[18O] 2.040e-16 2.043e-16 -15.690 -15.690 0.001 (0) + [18O]2 2.035e-19 2.038e-19 -18.691 -18.691 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) -123.26 -126.12 -2.86 [13C]H4 + [13C]H4(g) -123.29 -126.15 -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) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -134.12 -136.98 -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) -16.41 -18.70 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -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] @@ -38345,14 +38341,14 @@ O(0) 9.978e-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) -121.33 -124.19 -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) -36.39 -39.54 -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) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] Reaction step 43. @@ -38440,12 +38436,12 @@ 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 -2.2558e-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 -6.3283e-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 -1.7621e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7487e-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 @@ -38465,16 +38461,16 @@ 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 = 11.239 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.478e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38487,7 +38483,7 @@ 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 -124.250 -124.250 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.426 -124.425 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) @@ -38516,13 +38512,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.498e-40 - H2 2.749e-40 2.753e-40 -39.561 -39.560 0.001 (0) -O(0) 1.098e-13 - O2 5.468e-14 5.477e-14 -13.262 -13.261 0.001 (0) - O[18O] 2.182e-16 2.185e-16 -15.661 -15.660 0.001 (0) +H(0) 4.968e-40 + H2 2.484e-40 2.488e-40 -39.605 -39.604 0.001 (0) +O(0) 1.344e-13 + O2 6.694e-14 6.705e-14 -13.174 -13.174 0.001 (0) + O[18O] 2.671e-16 2.676e-16 -15.573 -15.573 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.207 -126.206 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.383 -126.382 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) @@ -38542,7 +38538,7 @@ O(0) 1.098e-13 H[13C][18O]O[18O]- 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 -137.044 -137.043 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.219 -137.219 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) @@ -38570,23 +38566,23 @@ O(0) 1.098e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.186e-16 - O[18O] 2.182e-16 2.185e-16 -15.661 -15.660 0.001 (0) - [18O]2 2.177e-19 2.180e-19 -18.662 -18.662 0.001 (0) +[18O](0) 2.677e-16 + O[18O] 2.671e-16 2.676e-16 -15.573 -15.573 0.001 (0) + [18O]2 2.665e-19 2.669e-19 -18.574 -18.574 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) -123.52 -126.38 -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) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 + [14C]H4(g) -134.36 -137.22 -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) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.28 -18.57 -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] @@ -38600,14 +38596,14 @@ O(0) 1.098e-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) -121.39 -124.25 -2.86 CH4 + CH4(g) -121.57 -124.43 -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) -36.41 -39.56 -3.15 H2 + H2(g) -36.45 -39.60 -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) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] Reaction step 44. @@ -38695,12 +38691,12 @@ 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 -2.2369e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.226e-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 -6.6613e-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 -1.6991e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.687e-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 @@ -38720,16 +38716,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.198 Adjusted to redox equilibrium + pe = 11.230 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.498e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38742,7 +38738,7 @@ 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 -124.092 -124.091 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.352 -124.351 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) @@ -38771,13 +38767,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.022e-40 - H2 3.011e-40 3.016e-40 -39.521 -39.521 0.001 (0) -O(0) 9.149e-14 - O2 4.556e-14 4.564e-14 -13.341 -13.341 0.001 (0) - O[18O] 1.818e-16 1.821e-16 -15.740 -15.740 0.001 (0) +H(0) 5.186e-40 + H2 2.593e-40 2.597e-40 -39.586 -39.585 0.001 (0) +O(0) 1.234e-13 + O2 6.144e-14 6.154e-14 -13.212 -13.211 0.001 (0) + O[18O] 2.452e-16 2.456e-16 -15.611 -15.610 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.048 -126.048 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.308 -126.307 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) @@ -38797,7 +38793,7 @@ O(0) 9.149e-14 H[13C][18O]O[18O]- 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 -136.894 -136.893 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.154 -137.153 0.001 (0) [14C](4) 9.348e-16 H[14C]O3- 7.551e-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) @@ -38825,23 +38821,23 @@ O(0) 9.149e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.822e-16 - O[18O] 1.818e-16 1.821e-16 -15.740 -15.740 0.001 (0) - [18O]2 1.814e-19 1.817e-19 -18.741 -18.741 0.001 (0) +[18O](0) 2.457e-16 + O[18O] 2.452e-16 2.456e-16 -15.611 -15.610 0.001 (0) + [18O]2 2.446e-19 2.450e-19 -18.612 -18.611 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) -123.19 -126.05 -2.86 [13C]H4 + [13C]H4(g) -123.45 -126.31 -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) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]H4(g) -134.29 -137.15 -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) -16.45 -18.74 -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] @@ -38855,14 +38851,14 @@ O(0) 9.149e-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) -121.23 -124.09 -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) -36.37 -39.52 -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) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] Reaction step 45. @@ -38940,7 +38936,7 @@ Calcite 2.01e-02 R(14C) CO3-2 1.56998e-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 1.58073e-13 13.443 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38950,12 +38946,12 @@ 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 -2.2607e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0 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 -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 -1.763e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-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 @@ -38975,16 +38971,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.172 Adjusted to redox equilibrium + pe = 11.196 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.492e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -38997,7 +38993,7 @@ 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 -123.890 -123.889 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.080 -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 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39026,13 +39022,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.766e-40 - H2 3.383e-40 3.389e-40 -39.471 -39.470 0.001 (0) -O(0) 7.249e-14 - O2 3.610e-14 3.616e-14 -13.442 -13.442 0.001 (0) - O[18O] 1.441e-16 1.443e-16 -15.841 -15.841 0.001 (0) +H(0) 6.065e-40 + H2 3.032e-40 3.037e-40 -39.518 -39.518 0.001 (0) +O(0) 9.023e-14 + O2 4.493e-14 4.501e-14 -13.347 -13.347 0.001 (0) + O[18O] 1.793e-16 1.796e-16 -15.746 -15.746 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.846 -125.846 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.036 -126.036 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) @@ -39052,7 +39048,7 @@ O(0) 7.249e-14 H[13C][18O]O[18O]- 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 -136.700 -136.699 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.890 -136.890 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) @@ -39080,23 +39076,23 @@ O(0) 7.249e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.443e-16 - O[18O] 1.441e-16 1.443e-16 -15.841 -15.841 0.001 (0) - [18O]2 1.437e-19 1.439e-19 -18.843 -18.842 0.001 (0) +[18O](0) 1.797e-16 + O[18O] 1.793e-16 1.796e-16 -15.746 -15.746 0.001 (0) + [18O]2 1.789e-19 1.792e-19 -18.747 -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) -122.99 -125.85 -2.86 [13C]H4 + [13C]H4(g) -123.18 -126.04 -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) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -133.84 -136.70 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -16.55 -18.84 -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] @@ -39110,14 +39106,14 @@ O(0) 7.249e-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) -121.03 -123.89 -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) -36.32 -39.47 -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) -10.55 -13.44 -2.89 O2 - O[18O](g) -13.25 -16.14 -2.89 O[18O] + O2(g) -10.45 -13.35 -2.89 O2 + O[18O](g) -13.15 -16.05 -2.89 O[18O] Reaction step 46. @@ -39205,12 +39201,12 @@ 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 -2.2614e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-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 -4.3299e-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 -1.7052e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7608e-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 @@ -39230,16 +39226,16 @@ 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 = 11.190 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.490e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39252,7 +39248,7 @@ 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 -123.825 -123.825 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.030 -124.029 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) @@ -39281,13 +39277,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.022e-40 - H2 3.511e-40 3.517e-40 -39.455 -39.454 0.001 (0) -O(0) 6.731e-14 - O2 3.352e-14 3.357e-14 -13.475 -13.474 0.001 (0) - O[18O] 1.338e-16 1.340e-16 -15.874 -15.873 0.001 (0) +H(0) 6.242e-40 + H2 3.121e-40 3.126e-40 -39.506 -39.505 0.001 (0) +O(0) 8.516e-14 + O2 4.241e-14 4.248e-14 -13.373 -13.372 0.001 (0) + O[18O] 1.692e-16 1.695e-16 -15.772 -15.771 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.782 -125.781 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.986 -125.985 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) @@ -39307,7 +39303,7 @@ O(0) 6.731e-14 H[13C][18O]O[18O]- 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 -136.644 -136.643 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.848 -136.848 0.001 (0) [14C](4) 8.994e-16 H[14C]O3- 7.265e-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) @@ -39335,23 +39331,23 @@ O(0) 6.731e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.340e-16 - O[18O] 1.338e-16 1.340e-16 -15.874 -15.873 0.001 (0) - [18O]2 1.334e-19 1.337e-19 -18.875 -18.874 0.001 (0) +[18O](0) 1.696e-16 + O[18O] 1.692e-16 1.695e-16 -15.772 -15.771 0.001 (0) + [18O]2 1.688e-19 1.691e-19 -18.773 -18.772 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) -123.13 -125.99 -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) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -133.78 -136.64 -2.86 [14C]H4 + [14C]H4(g) -133.99 -136.85 -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) -16.58 -18.87 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -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] @@ -39365,14 +39361,14 @@ O(0) 6.731e-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) -121.17 -124.03 -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) -36.30 -39.45 -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) -10.58 -13.47 -2.89 O2 - O[18O](g) -13.28 -16.17 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] Reaction step 47. @@ -39460,12 +39456,12 @@ 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 -2.2393e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-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 -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 -1.7671e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6868e-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 @@ -39485,16 +39481,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.113 Adjusted to redox equilibrium + pe = 11.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.493e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39507,7 +39503,7 @@ 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 -123.418 -123.417 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.909 -123.908 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) @@ -39536,13 +39532,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.878e-40 - H2 4.439e-40 4.446e-40 -39.353 -39.352 0.001 (0) -O(0) 4.210e-14 - O2 2.097e-14 2.100e-14 -13.678 -13.678 0.001 (0) - O[18O] 8.367e-17 8.381e-17 -16.077 -16.077 0.001 (0) +H(0) 6.691e-40 + H2 3.345e-40 3.351e-40 -39.476 -39.475 0.001 (0) +O(0) 7.412e-14 + O2 3.691e-14 3.697e-14 -13.433 -13.432 0.001 (0) + O[18O] 1.473e-16 1.475e-16 -15.832 -15.831 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.374 -125.374 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.866 -125.865 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) @@ -39562,7 +39558,7 @@ O(0) 4.210e-14 H[13C][18O]O[18O]- 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 -136.245 -136.244 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.736 -136.735 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) @@ -39590,23 +39586,23 @@ O(0) 4.210e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.384e-17 - O[18O] 8.367e-17 8.381e-17 -16.077 -16.077 0.001 (0) - [18O]2 8.347e-20 8.361e-20 -19.078 -19.078 0.001 (0) +[18O](0) 1.476e-16 + O[18O] 1.473e-16 1.475e-16 -15.832 -15.831 0.001 (0) + [18O]2 1.469e-19 1.472e-19 -18.833 -18.832 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) -122.51 -125.37 -2.86 [13C]H4 + [13C]H4(g) -123.00 -125.86 -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) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]H4(g) -133.88 -136.74 -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) -16.79 -19.08 -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] @@ -39620,14 +39616,14 @@ O(0) 4.210e-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) -120.56 -123.42 -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) -36.20 -39.35 -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) -10.79 -13.68 -2.89 O2 - O[18O](g) -13.49 -16.38 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] Reaction step 48. @@ -39715,12 +39711,12 @@ 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 -2.2632e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-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 -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 -1.8591e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39740,16 +39736,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.066 Adjusted to redox equilibrium + pe = 11.151 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.487e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -39762,7 +39758,7 @@ 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 -123.038 -123.037 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.716 -123.715 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) @@ -39791,13 +39787,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.105e-39 - H2 5.524e-40 5.533e-40 -39.258 -39.257 0.001 (0) -O(0) 2.719e-14 - O2 1.354e-14 1.356e-14 -13.868 -13.868 0.001 (0) - O[18O] 5.403e-17 5.412e-17 -16.267 -16.267 0.001 (0) +H(0) 7.477e-40 + H2 3.738e-40 3.745e-40 -39.427 -39.427 0.001 (0) +O(0) 5.936e-14 + O2 2.956e-14 2.961e-14 -13.529 -13.529 0.001 (0) + O[18O] 1.180e-16 1.182e-16 -15.928 -15.928 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.994 -124.994 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.673 -125.672 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) @@ -39817,7 +39813,7 @@ O(0) 2.719e-14 H[13C][18O]O[18O]- 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 -135.873 -135.872 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.551 -136.550 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) @@ -39845,23 +39841,23 @@ O(0) 2.719e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.414e-17 - O[18O] 5.403e-17 5.412e-17 -16.267 -16.267 0.001 (0) - [18O]2 5.390e-20 5.399e-20 -19.268 -19.268 0.001 (0) +[18O](0) 1.182e-16 + O[18O] 1.180e-16 1.182e-16 -15.928 -15.928 0.001 (0) + [18O]2 1.177e-19 1.179e-19 -18.929 -18.929 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) -122.13 -124.99 -2.86 [13C]H4 + [13C]H4(g) -122.81 -125.67 -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) -133.01 -135.87 -2.86 [14C]H4 + [14C]H4(g) -133.69 -136.55 -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) -16.98 -19.27 -2.29 [18O]2 + [18O]2(g) -16.64 -18.93 -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] @@ -39875,14 +39871,14 @@ O(0) 2.719e-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) -120.18 -123.04 -2.86 CH4 + CH4(g) -120.86 -123.72 -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) -36.11 -39.26 -3.15 H2 + H2(g) -36.28 -39.43 -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) -10.98 -13.87 -2.89 O2 - O[18O](g) -13.68 -16.57 -2.89 O[18O] + O2(g) -10.64 -13.53 -2.89 O2 + O[18O](g) -13.34 -16.23 -2.89 O[18O] Reaction step 49. @@ -39970,12 +39966,12 @@ 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 -2.2657e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2519e-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 -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 -1.6913e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7431e-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 @@ -39995,16 +39991,16 @@ 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 = 11.172 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.472e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40017,7 +40013,7 @@ 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 -123.537 -123.536 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.890 -123.889 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) @@ -40046,13 +40042,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.290e-40 - H2 4.145e-40 4.152e-40 -39.382 -39.382 0.001 (0) -O(0) 4.828e-14 - O2 2.405e-14 2.408e-14 -13.619 -13.618 0.001 (0) - O[18O] 9.595e-17 9.611e-17 -16.018 -16.017 0.001 (0) +H(0) 6.766e-40 + H2 3.383e-40 3.389e-40 -39.471 -39.470 0.001 (0) +O(0) 7.248e-14 + O2 3.610e-14 3.616e-14 -13.443 -13.442 0.001 (0) + O[18O] 1.440e-16 1.443e-16 -15.842 -15.841 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.493 -125.492 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.846 -125.845 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) @@ -40072,7 +40068,7 @@ O(0) 4.828e-14 H[13C][18O]O[18O]- 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 -136.379 -136.379 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.732 -136.732 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) @@ -40100,23 +40096,23 @@ O(0) 4.828e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 9.614e-17 - O[18O] 9.595e-17 9.611e-17 -16.018 -16.017 0.001 (0) - [18O]2 9.572e-20 9.588e-20 -19.019 -19.018 0.001 (0) +[18O](0) 1.443e-16 + O[18O] 1.440e-16 1.443e-16 -15.842 -15.841 0.001 (0) + [18O]2 1.437e-19 1.439e-19 -18.843 -18.842 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) -122.99 -125.85 -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) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -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) -16.73 -19.02 -2.29 [18O]2 + [18O]2(g) -16.55 -18.84 -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] @@ -40130,14 +40126,14 @@ O(0) 4.828e-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) -120.68 -123.54 -2.86 CH4 + CH4(g) -121.03 -123.89 -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) -36.23 -39.38 -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) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] Reaction step 50. @@ -40225,12 +40221,12 @@ 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 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-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 -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 -1.6555e-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 @@ -40250,16 +40246,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.159 Adjusted to redox equilibrium + pe = 11.195 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.479e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40272,7 +40268,7 @@ 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 -123.786 -123.785 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.071 -124.071 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) @@ -40301,13 +40297,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.183e-40 - H2 3.592e-40 3.597e-40 -39.445 -39.444 0.001 (0) -O(0) 6.431e-14 - O2 3.203e-14 3.208e-14 -13.494 -13.494 0.001 (0) - O[18O] 1.278e-16 1.280e-16 -15.893 -15.893 0.001 (0) +H(0) 6.095e-40 + H2 3.047e-40 3.052e-40 -39.516 -39.515 0.001 (0) +O(0) 8.934e-14 + O2 4.449e-14 4.457e-14 -13.352 -13.351 0.001 (0) + O[18O] 1.775e-16 1.778e-16 -15.751 -15.750 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.742 -125.741 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.028 -126.027 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) @@ -40327,7 +40323,7 @@ O(0) 6.431e-14 H[13C][18O]O[18O]- 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 -136.636 -136.635 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.922 -136.921 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) @@ -40355,23 +40351,23 @@ O(0) 6.431e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.281e-16 - O[18O] 1.278e-16 1.280e-16 -15.893 -15.893 0.001 (0) - [18O]2 1.275e-19 1.277e-19 -18.894 -18.894 0.001 (0) +[18O](0) 1.779e-16 + O[18O] 1.775e-16 1.778e-16 -15.751 -15.750 0.001 (0) + [18O]2 1.771e-19 1.774e-19 -18.752 -18.751 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) -122.88 -125.74 -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) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -133.78 -136.64 -2.86 [14C]H4 + [14C]H4(g) -134.06 -136.92 -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) -16.60 -18.89 -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] @@ -40385,14 +40381,14 @@ O(0) 6.431e-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) -120.93 -123.79 -2.86 CH4 + CH4(g) -121.21 -124.07 -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) -36.29 -39.44 -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) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] Reaction step 51. @@ -40480,12 +40476,12 @@ 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 -2.2743e-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 -2.2204e-13 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 -1.5483e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7387e-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 @@ -40505,16 +40501,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.153 Adjusted to redox equilibrium + pe = 11.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.472e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40527,7 +40523,7 @@ 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 -123.738 -123.737 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.037 -124.037 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) @@ -40556,13 +40552,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.386e-40 - H2 3.693e-40 3.699e-40 -39.433 -39.432 0.001 (0) -O(0) 6.083e-14 - O2 3.030e-14 3.035e-14 -13.519 -13.518 0.001 (0) - O[18O] 1.209e-16 1.211e-16 -15.918 -15.917 0.001 (0) +H(0) 6.215e-40 + H2 3.107e-40 3.113e-40 -39.508 -39.507 0.001 (0) +O(0) 8.591e-14 + O2 4.279e-14 4.286e-14 -13.369 -13.368 0.001 (0) + O[18O] 1.707e-16 1.710e-16 -15.768 -15.767 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.694 -125.693 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.994 -125.993 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) @@ -40582,7 +40578,7 @@ O(0) 6.083e-14 H[13C][18O]O[18O]- 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 -136.595 -136.595 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.895 -136.895 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) @@ -40610,23 +40606,23 @@ O(0) 6.083e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.211e-16 - O[18O] 1.209e-16 1.211e-16 -15.918 -15.917 0.001 (0) - [18O]2 1.206e-19 1.208e-19 -18.919 -18.918 0.001 (0) +[18O](0) 1.711e-16 + O[18O] 1.707e-16 1.710e-16 -15.768 -15.767 0.001 (0) + [18O]2 1.703e-19 1.706e-19 -18.769 -18.768 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) -122.83 -125.69 -2.86 [13C]H4 + [13C]H4(g) -123.13 -125.99 -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) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -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) -16.63 -18.92 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -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] @@ -40640,14 +40636,14 @@ O(0) 6.083e-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) -120.88 -123.74 -2.86 CH4 + CH4(g) -121.18 -124.04 -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) -36.28 -39.43 -3.15 H2 + H2(g) -36.36 -39.51 -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) -10.63 -13.52 -2.89 O2 - O[18O](g) -13.33 -16.22 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] Reaction step 52. @@ -40735,12 +40731,12 @@ 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 -2.2512e-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 -8.8818e-13 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 -1.7109e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5565e-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 @@ -40760,16 +40756,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.190 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.507e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -40782,7 +40778,7 @@ 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 -124.035 -124.034 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.198 -124.197 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) @@ -40811,13 +40807,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.223e-40 - H2 3.112e-40 3.117e-40 -39.507 -39.506 0.001 (0) -O(0) 8.568e-14 - O2 4.267e-14 4.274e-14 -13.370 -13.369 0.001 (0) - O[18O] 1.703e-16 1.706e-16 -15.769 -15.768 0.001 (0) +H(0) 5.665e-40 + H2 2.833e-40 2.837e-40 -39.548 -39.547 0.001 (0) +O(0) 1.034e-13 + O2 5.149e-14 5.158e-14 -13.288 -13.288 0.001 (0) + O[18O] 2.055e-16 2.058e-16 -15.687 -15.687 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.991 -125.991 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.155 -126.154 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) @@ -40837,7 +40833,7 @@ O(0) 8.568e-14 H[13C][18O]O[18O]- 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 -136.900 -136.900 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.064 -137.063 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) @@ -40865,23 +40861,23 @@ O(0) 8.568e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.706e-16 - O[18O] 1.703e-16 1.706e-16 -15.769 -15.768 0.001 (0) - [18O]2 1.699e-19 1.701e-19 -18.770 -18.769 0.001 (0) +[18O](0) 2.059e-16 + O[18O] 2.055e-16 2.058e-16 -15.687 -15.687 0.001 (0) + [18O]2 2.050e-19 2.053e-19 -18.688 -18.688 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) -123.13 -125.99 -2.86 [13C]H4 + [13C]H4(g) -123.29 -126.15 -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) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 + [14C]H4(g) -134.20 -137.06 -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) -16.48 -18.77 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -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] @@ -40895,14 +40891,14 @@ O(0) 8.568e-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) -121.17 -124.03 -2.86 CH4 + CH4(g) -121.34 -124.20 -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) -36.36 -39.51 -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) -10.48 -13.37 -2.89 O2 - O[18O](g) -13.18 -16.07 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] Reaction step 53. @@ -40990,12 +40986,12 @@ 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 -2.2745e-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 4.4409e-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 -1.7985e-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 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41015,16 +41011,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium + pe = 11.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.523e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41037,7 +41033,7 @@ 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 -123.976 -123.975 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.012 -124.012 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) @@ -41066,13 +41062,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.439e-40 - H2 3.220e-40 3.225e-40 -39.492 -39.491 0.001 (0) -O(0) 8.003e-14 - O2 3.986e-14 3.992e-14 -13.400 -13.399 0.001 (0) - O[18O] 1.590e-16 1.593e-16 -15.798 -15.798 0.001 (0) +H(0) 6.305e-40 + H2 3.153e-40 3.158e-40 -39.501 -39.501 0.001 (0) +O(0) 8.347e-14 + O2 4.157e-14 4.164e-14 -13.381 -13.381 0.001 (0) + O[18O] 1.659e-16 1.662e-16 -15.780 -15.779 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.932 -125.931 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.969 -125.968 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) @@ -41092,7 +41088,7 @@ O(0) 8.003e-14 H[13C][18O]O[18O]- 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 -136.848 -136.848 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.885 -136.884 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) @@ -41120,23 +41116,23 @@ O(0) 8.003e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.594e-16 - O[18O] 1.590e-16 1.593e-16 -15.798 -15.798 0.001 (0) - [18O]2 1.587e-19 1.589e-19 -18.800 -18.799 0.001 (0) +[18O](0) 1.662e-16 + O[18O] 1.659e-16 1.662e-16 -15.780 -15.779 0.001 (0) + [18O]2 1.655e-19 1.658e-19 -18.781 -18.781 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) -123.07 -125.93 -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) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -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) -16.51 -18.80 -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 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41150,14 +41146,14 @@ O(0) 8.003e-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) -121.12 -123.98 -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) -36.34 -39.49 -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) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] Reaction step 54. @@ -41245,12 +41241,12 @@ 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 -2.2797e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-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 -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 -1.7565e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8069e-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 @@ -41270,16 +41266,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.200 Adjusted to redox equilibrium + pe = 11.212 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.510e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41292,7 +41288,7 @@ 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 -124.113 -124.112 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.205 -124.205 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) @@ -41321,13 +41317,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.951e-40 - H2 2.975e-40 2.980e-40 -39.526 -39.526 0.001 (0) -O(0) 9.370e-14 - O2 4.666e-14 4.674e-14 -13.331 -13.330 0.001 (0) - O[18O] 1.862e-16 1.865e-16 -15.730 -15.729 0.001 (0) +H(0) 5.642e-40 + H2 2.821e-40 2.826e-40 -39.550 -39.549 0.001 (0) +O(0) 1.042e-13 + O2 5.191e-14 5.200e-14 -13.285 -13.284 0.001 (0) + O[18O] 2.071e-16 2.075e-16 -15.684 -15.683 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.069 -126.068 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.162 -126.161 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) @@ -41347,7 +41343,7 @@ O(0) 9.370e-14 H[13C][18O]O[18O]- 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 -136.993 -136.992 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.085 -137.084 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) @@ -41375,23 +41371,23 @@ O(0) 9.370e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.866e-16 - O[18O] 1.862e-16 1.865e-16 -15.730 -15.729 0.001 (0) - [18O]2 1.858e-19 1.861e-19 -18.731 -18.730 0.001 (0) +[18O](0) 2.076e-16 + O[18O] 2.071e-16 2.075e-16 -15.684 -15.683 0.001 (0) + [18O]2 2.067e-19 2.070e-19 -18.685 -18.684 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) -123.21 -126.07 -2.86 [13C]H4 + [13C]H4(g) -123.30 -126.16 -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) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]H4(g) -134.22 -137.08 -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) -16.44 -18.73 -2.29 [18O]2 + [18O]2(g) -16.39 -18.68 -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] @@ -41405,14 +41401,14 @@ O(0) 9.370e-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) -121.25 -124.11 -2.86 CH4 + CH4(g) -121.34 -124.20 -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) -36.38 -39.53 -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) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] + O2(g) -10.39 -13.28 -2.89 O2 + O[18O](g) -13.09 -15.98 -2.89 O[18O] Reaction step 55. @@ -41500,12 +41496,12 @@ 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 -2.2351e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.219e-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 -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 -1.8013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7137e-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 @@ -41525,16 +41521,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.168 Adjusted to redox equilibrium + pe = 11.173 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.499e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41547,7 +41543,7 @@ 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 -123.853 -123.852 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.896 -123.896 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) @@ -41576,13 +41572,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.911e-40 - H2 3.455e-40 3.461e-40 -39.462 -39.461 0.001 (0) -O(0) 6.948e-14 - O2 3.460e-14 3.466e-14 -13.461 -13.460 0.001 (0) - O[18O] 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) +H(0) 6.740e-40 + H2 3.370e-40 3.376e-40 -39.472 -39.472 0.001 (0) +O(0) 7.304e-14 + O2 3.637e-14 3.643e-14 -13.439 -13.438 0.001 (0) + O[18O] 1.451e-16 1.454e-16 -15.838 -15.837 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.809 -125.809 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.853 -125.852 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) @@ -41602,7 +41598,7 @@ O(0) 6.948e-14 H[13C][18O]O[18O]- 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 -136.740 -136.739 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.783 -136.783 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) @@ -41630,23 +41626,23 @@ O(0) 6.948e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.384e-16 - O[18O] 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) - [18O]2 1.377e-19 1.380e-19 -18.861 -18.860 0.001 (0) +[18O](0) 1.454e-16 + O[18O] 1.451e-16 1.454e-16 -15.838 -15.837 0.001 (0) + [18O]2 1.448e-19 1.450e-19 -18.839 -18.839 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) -122.95 -125.81 -2.86 [13C]H4 + [13C]H4(g) -122.99 -125.85 -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) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -133.88 -136.74 -2.86 [14C]H4 + [14C]H4(g) -133.92 -136.78 -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) -16.57 -18.86 -2.29 [18O]2 + [18O]2(g) -16.55 -18.84 -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] @@ -41660,14 +41656,14 @@ O(0) 6.948e-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) -120.99 -123.85 -2.86 CH4 + CH4(g) -121.04 -123.90 -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) -36.31 -39.46 -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) -10.57 -13.46 -2.89 O2 - O[18O](g) -13.27 -16.16 -2.89 O[18O] + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] Reaction step 56. @@ -41755,12 +41751,12 @@ 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 -2.273e-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 -6.7724e-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 -1.81e-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 @@ -41780,16 +41776,16 @@ 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 = 11.204 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.492e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -41802,7 +41798,7 @@ 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 -124.176 -124.176 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.142 -124.141 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) @@ -41831,13 +41827,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.737e-40 - H2 2.868e-40 2.873e-40 -39.542 -39.542 0.001 (0) -O(0) 1.008e-13 - O2 5.022e-14 5.030e-14 -13.299 -13.298 0.001 (0) - O[18O] 2.004e-16 2.007e-16 -15.698 -15.697 0.001 (0) +H(0) 5.851e-40 + H2 2.926e-40 2.930e-40 -39.534 -39.533 0.001 (0) +O(0) 9.693e-14 + O2 4.827e-14 4.835e-14 -13.316 -13.316 0.001 (0) + O[18O] 1.926e-16 1.929e-16 -15.715 -15.715 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.133 -126.132 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.098 -126.098 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) @@ -41857,7 +41853,7 @@ O(0) 1.008e-13 H[13C][18O]O[18O]- 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 -137.070 -137.070 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.036 -137.035 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) @@ -41885,23 +41881,23 @@ O(0) 1.008e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 2.008e-16 - O[18O] 2.004e-16 2.007e-16 -15.698 -15.697 0.001 (0) - [18O]2 1.999e-19 2.002e-19 -18.699 -18.698 0.001 (0) +[18O](0) 1.930e-16 + O[18O] 1.926e-16 1.929e-16 -15.715 -15.715 0.001 (0) + [18O]2 1.922e-19 1.925e-19 -18.716 -18.716 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) -123.27 -126.13 -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) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.21 -137.07 -2.86 [14C]H4 + [14C]H4(g) -134.18 -137.04 -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) -16.41 -18.70 -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] @@ -41915,14 +41911,14 @@ O(0) 1.008e-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) -121.32 -124.18 -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) -36.39 -39.54 -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) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] + O2(g) -10.42 -13.32 -2.89 O2 + O[18O](g) -13.12 -16.02 -2.89 O[18O] Reaction step 57. @@ -42010,12 +42006,12 @@ 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 -2.2453e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.8048e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7871e-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 @@ -42035,16 +42031,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium + pe = 11.198 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.461e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42057,7 +42053,7 @@ 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 -123.983 -123.983 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.093 -124.092 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) @@ -42086,13 +42082,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 6.411e-40 - H2 3.206e-40 3.211e-40 -39.494 -39.493 0.001 (0) -O(0) 8.073e-14 - O2 4.021e-14 4.027e-14 -13.396 -13.395 0.001 (0) - O[18O] 1.604e-16 1.607e-16 -15.795 -15.794 0.001 (0) +H(0) 6.020e-40 + H2 3.010e-40 3.015e-40 -39.521 -39.521 0.001 (0) +O(0) 9.158e-14 + O2 4.561e-14 4.568e-14 -13.341 -13.340 0.001 (0) + O[18O] 1.820e-16 1.823e-16 -15.740 -15.739 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.940 -125.939 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.049 -126.048 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) @@ -42112,7 +42108,7 @@ O(0) 8.073e-14 H[13C][18O]O[18O]- 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 -136.884 -136.883 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.994 -136.993 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) @@ -42140,23 +42136,23 @@ O(0) 8.073e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 1.608e-16 - O[18O] 1.604e-16 1.607e-16 -15.795 -15.794 0.001 (0) - [18O]2 1.600e-19 1.603e-19 -18.796 -18.795 0.001 (0) +[18O](0) 1.824e-16 + O[18O] 1.820e-16 1.823e-16 -15.740 -15.739 0.001 (0) + [18O]2 1.816e-19 1.819e-19 -18.741 -18.740 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) -123.08 -125.94 -2.86 [13C]H4 + [13C]H4(g) -123.19 -126.05 -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) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -134.13 -136.99 -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) -16.50 -18.80 -2.29 [18O]2 + [18O]2(g) -16.45 -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] @@ -42170,14 +42166,14 @@ O(0) 8.073e-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) -121.12 -123.98 -2.86 CH4 + CH4(g) -121.23 -124.09 -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) -36.34 -39.49 -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) -10.50 -13.40 -2.89 O2 - O[18O](g) -13.20 -16.10 -2.89 O[18O] + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] Reaction step 58. @@ -42265,12 +42261,12 @@ 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 -2.2697e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2854e-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 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 -1.6709e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7197e-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 @@ -42290,16 +42286,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.110 Adjusted to redox equilibrium + pe = 11.134 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.447e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42312,7 +42308,7 @@ 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 -123.389 -123.389 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.581 -123.580 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) @@ -42341,13 +42337,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.025e-40 - H2 4.512e-40 4.520e-40 -39.346 -39.345 0.001 (0) -O(0) 4.074e-14 - O2 2.029e-14 2.032e-14 -13.693 -13.692 0.001 (0) - O[18O] 8.097e-17 8.110e-17 -16.092 -16.091 0.001 (0) +H(0) 8.084e-40 + H2 4.042e-40 4.048e-40 -39.393 -39.393 0.001 (0) +O(0) 5.078e-14 + O2 2.529e-14 2.533e-14 -13.597 -13.596 0.001 (0) + O[18O] 1.009e-16 1.011e-16 -15.996 -15.995 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.346 -125.345 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.537 -125.536 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) @@ -42367,7 +42363,7 @@ O(0) 4.074e-14 H[13C][18O]O[18O]- 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 -136.297 -136.296 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.488 -136.488 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) @@ -42395,23 +42391,23 @@ O(0) 4.074e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 8.113e-17 - O[18O] 8.097e-17 8.110e-17 -16.092 -16.091 0.001 (0) - [18O]2 8.077e-20 8.091e-20 -19.093 -19.092 0.001 (0) +[18O](0) 1.011e-16 + O[18O] 1.009e-16 1.011e-16 -15.996 -15.995 0.001 (0) + [18O]2 1.007e-19 1.008e-19 -18.997 -18.996 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) -122.48 -125.34 -2.86 [13C]H4 + [13C]H4(g) -122.68 -125.54 -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) -133.44 -136.30 -2.86 [14C]H4 + [14C]H4(g) -133.63 -136.49 -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) -16.80 -19.09 -2.29 [18O]2 + [18O]2(g) -16.71 -19.00 -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] @@ -42425,14 +42421,14 @@ O(0) 4.074e-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) -120.53 -123.39 -2.86 CH4 + CH4(g) -120.72 -123.58 -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) -36.19 -39.34 -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) -10.80 -13.69 -2.89 O2 - O[18O](g) -13.50 -16.39 -2.89 O[18O] + O2(g) -10.70 -13.60 -2.89 O2 + O[18O](g) -13.40 -16.30 -2.89 O[18O] Reaction step 59. @@ -42520,12 +42516,12 @@ 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 -2.2616e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2445e-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 -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 -1.7029e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.616e-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 @@ -42545,16 +42541,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.075 Adjusted to redox equilibrium + pe = 11.088 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.452e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42567,7 +42563,7 @@ 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 -123.112 -123.111 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.212 -123.211 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) @@ -42596,13 +42592,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.059e-39 - H2 5.294e-40 5.303e-40 -39.276 -39.276 0.001 (0) -O(0) 2.960e-14 - O2 1.474e-14 1.477e-14 -13.831 -13.831 0.001 (0) - O[18O] 5.882e-17 5.892e-17 -16.230 -16.230 0.001 (0) +H(0) 9.996e-40 + H2 4.998e-40 5.006e-40 -39.301 -39.301 0.001 (0) +O(0) 3.321e-14 + O2 1.654e-14 1.657e-14 -13.781 -13.781 0.001 (0) + O[18O] 6.600e-17 6.611e-17 -16.180 -16.180 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.068 -125.067 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.168 -125.167 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) @@ -42622,7 +42618,7 @@ O(0) 2.960e-14 H[13C][18O]O[18O]- 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 -136.026 -136.025 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.126 -136.125 0.001 (0) [14C](4) 7.217e-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) @@ -42650,23 +42646,23 @@ O(0) 2.960e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.894e-17 - O[18O] 5.882e-17 5.892e-17 -16.230 -16.230 0.001 (0) - [18O]2 5.868e-20 5.878e-20 -19.232 -19.231 0.001 (0) +[18O](0) 6.613e-17 + O[18O] 6.600e-17 6.611e-17 -16.180 -16.180 0.001 (0) + [18O]2 6.584e-20 6.595e-20 -19.181 -19.181 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) -122.21 -125.07 -2.86 [13C]H4 + [13C]H4(g) -122.31 -125.17 -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) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -133.17 -136.03 -2.86 [14C]H4 + [14C]H4(g) -133.27 -136.13 -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) -16.94 -19.23 -2.29 [18O]2 + [18O]2(g) -16.89 -19.18 -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] @@ -42680,14 +42676,14 @@ O(0) 2.960e-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) -120.25 -123.11 -2.86 CH4 + CH4(g) -120.35 -123.21 -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) -36.13 -39.28 -3.15 H2 + H2(g) -36.15 -39.30 -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) -10.94 -13.83 -2.89 O2 - O[18O](g) -13.64 -16.53 -2.89 O[18O] + O2(g) -10.89 -13.78 -2.89 O2 + O[18O](g) -13.59 -16.48 -2.89 O[18O] Reaction step 60. @@ -42775,12 +42771,12 @@ 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 -2.2745e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.248e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.7278e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7354e-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 @@ -42800,16 +42796,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.777 Adjusted to redox equilibrium + pe = 9.753 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -4.441e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -42822,7 +42818,7 @@ 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 -120.724 -120.723 0.001 (0) + CH4 0.000e+00 0.000e+00 -112.532 -112.532 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) @@ -42851,13 +42847,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.186e-39 - H2 2.093e-39 2.096e-39 -38.679 -38.679 0.001 (0) -O(0) 1.894e-15 - O2 9.431e-16 9.446e-16 -15.025 -15.025 0.001 (0) - O[18O] 3.763e-18 3.769e-18 -17.424 -17.424 0.001 (0) +H(0) 4.674e-37 + H2 2.337e-37 2.341e-37 -36.631 -36.631 0.001 (0) +O(0) 1.519e-19 + O2 7.564e-20 7.577e-20 -19.121 -19.121 0.001 (0) + O[18O] 3.018e-22 3.023e-22 -21.520 -21.520 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.680 -122.679 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -114.488 -114.488 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) @@ -42877,7 +42873,7 @@ O(0) 1.894e-15 H[13C][18O]O[18O]- 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 -133.645 -133.644 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -125.453 -125.452 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) @@ -42905,23 +42901,23 @@ O(0) 1.894e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 3.771e-18 - O[18O] 3.763e-18 3.769e-18 -17.424 -17.424 0.001 (0) - [18O]2 3.754e-21 3.760e-21 -20.425 -20.425 0.001 (0) +[18O](0) 3.024e-22 + O[18O] 3.018e-22 3.023e-22 -21.520 -21.520 0.001 (0) + [18O]2 3.011e-25 3.016e-25 -24.521 -24.521 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) -119.82 -122.68 -2.86 [13C]H4 + [13C]H4(g) -111.63 -114.49 -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) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -130.78 -133.64 -2.86 [14C]H4 + [14C]H4(g) -122.59 -125.45 -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) -18.13 -20.42 -2.29 [18O]2 + [18O]2(g) -22.23 -24.52 -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] @@ -42935,14 +42931,14 @@ O(0) 1.894e-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) -117.86 -120.72 -2.86 CH4 + CH4(g) -109.67 -112.53 -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) -35.53 -38.68 -3.15 H2 + H2(g) -33.48 -36.63 -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) -12.13 -15.02 -2.89 O2 - O[18O](g) -14.83 -17.72 -2.89 O[18O] + O2(g) -16.23 -19.12 -2.89 O2 + O[18O](g) -18.93 -21.82 -2.89 O[18O] Reaction step 61. @@ -43030,12 +43026,12 @@ 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 -2.241e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2244e-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 -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 -1.707e-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 @@ -43055,16 +43051,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.077 Adjusted to redox equilibrium + pe = 11.000 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.816e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43077,7 +43073,7 @@ 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 -123.125 -123.124 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.513 -122.512 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) @@ -43106,13 +43102,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.051e-39 - H2 5.255e-40 5.263e-40 -39.279 -39.279 0.001 (0) -O(0) 3.005e-14 - O2 1.496e-14 1.499e-14 -13.825 -13.824 0.001 (0) - O[18O] 5.971e-17 5.981e-17 -16.224 -16.223 0.001 (0) +H(0) 1.495e-39 + H2 7.473e-40 7.485e-40 -39.127 -39.126 0.001 (0) +O(0) 1.486e-14 + O2 7.398e-15 7.410e-15 -14.131 -14.130 0.001 (0) + O[18O] 2.952e-17 2.957e-17 -16.530 -16.529 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.081 -125.080 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.469 -124.468 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) @@ -43132,7 +43128,7 @@ O(0) 3.005e-14 H[13C][18O]O[18O]- 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 -136.052 -136.051 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.440 -135.440 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) @@ -43160,23 +43156,23 @@ O(0) 3.005e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 5.983e-17 - O[18O] 5.971e-17 5.981e-17 -16.224 -16.223 0.001 (0) - [18O]2 5.957e-20 5.966e-20 -19.225 -19.224 0.001 (0) +[18O](0) 2.958e-17 + O[18O] 2.952e-17 2.957e-17 -16.530 -16.529 0.001 (0) + [18O]2 2.945e-20 2.950e-20 -19.531 -19.530 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) -122.22 -125.08 -2.86 [13C]H4 + [13C]H4(g) -121.61 -124.47 -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) -133.19 -136.05 -2.86 [14C]H4 + [14C]H4(g) -132.58 -135.44 -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) -16.93 -19.22 -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] @@ -43190,14 +43186,14 @@ O(0) 3.005e-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) -120.26 -123.12 -2.86 CH4 + CH4(g) -119.65 -122.51 -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) -36.13 -39.28 -3.15 H2 + H2(g) -35.98 -39.13 -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) -10.93 -13.82 -2.89 O2 - O[18O](g) -13.63 -16.52 -2.89 O[18O] + O2(g) -11.24 -14.13 -2.89 O2 + O[18O](g) -13.94 -16.83 -2.89 O[18O] Reaction step 62. @@ -43263,7 +43259,6 @@ Calcite 2.86e-02 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(18O) CO2(aq) 2.07916e-03 36.885 permil @@ -43273,6 +43268,8 @@ Calcite 2.86e-02 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(13C) CH4(aq) 1.10614e-02 -10.629 permil + R(14C) CH4(aq) 1.16513e-13 9.9085 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 @@ -43285,14 +43282,15 @@ 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 -2.2593e-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 -3.6637e-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 -1.668e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7093e-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 1.0214e-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 @@ -43310,16 +43308,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.801 Adjusted to redox equilibrium + pe = -1.908 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.806e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.902e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43331,8 +43329,8 @@ 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) 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 -120.916 -120.916 0.001 (0) +C(-4) 5.646e-20 + CH4 5.646e-20 5.655e-20 -19.248 -19.248 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) @@ -43361,13 +43359,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.747e-39 - H2 1.874e-39 1.877e-39 -38.727 -38.727 0.001 (0) -O(0) 2.363e-15 - O2 1.177e-15 1.179e-15 -14.929 -14.929 0.001 (0) - O[18O] 4.696e-18 4.704e-18 -17.328 -17.328 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.872 -122.872 0.001 (0) +H(0) 9.788e-14 + H2 4.894e-14 4.902e-14 -13.310 -13.310 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.763 -65.763 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.162 -68.161 0.001 (0) +[13C](-4) 6.245e-22 + [13C]H4 6.245e-22 6.255e-22 -21.204 -21.204 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) @@ -43386,8 +43384,8 @@ O(0) 2.363e-15 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) [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 -133.850 -133.849 0.001 (0) +[14C](-4) 6.578e-33 + [14C]H4 6.578e-33 6.589e-33 -32.182 -32.181 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) @@ -43415,23 +43413,23 @@ O(0) 2.363e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-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) 4.706e-18 - O[18O] 4.696e-18 4.704e-18 -17.328 -17.328 0.001 (0) - [18O]2 4.685e-21 4.693e-21 -20.329 -20.329 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.162 -68.161 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.163 -71.163 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) -120.01 -122.87 -2.86 [13C]H4 + [13C]H4(g) -18.34 -21.20 -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) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -130.99 -133.85 -2.86 [14C]H4 + [14C]H4(g) -29.32 -32.18 -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) -18.04 -20.33 -2.29 [18O]2 + [18O]2(g) -68.87 -71.16 -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] @@ -43445,14 +43443,14 @@ O(0) 2.363e-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) -118.06 -120.92 -2.86 CH4 + CH4(g) -16.39 -19.25 -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) -35.58 -38.73 -3.15 H2 + H2(g) -10.16 -13.31 -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) -12.04 -14.93 -2.89 O2 - O[18O](g) -14.74 -17.63 -2.89 O[18O] + O2(g) -62.87 -65.76 -2.89 O2 + O[18O](g) -65.57 -68.46 -2.89 O[18O] Reaction step 63. @@ -43504,7 +43502,7 @@ Calcite 2.91e-02 Ca[13C]O[18O]2(s) 4.04e-09 6.96e-11 1.39e-07 Ca[13C][18O]3(s) 2.76e-12 4.76e-14 9.50e-11 Ca[14C]O3(s) 3.35e-15 9.80e-18 1.15e-13 - Ca[14C]O2[18O](s) 2.06e-17 6.04e-20 7.10e-16 + Ca[14C]O2[18O](s) 2.06e-17 6.03e-20 7.10e-16 Ca[14C]O[18O]2(s) 4.23e-20 1.24e-22 1.46e-18 Ca[14C][18O]3(s) 2.90e-23 8.48e-26 9.97e-22 @@ -43530,8 +43528,8 @@ Calcite 2.91e-02 R(13C) CH4(aq) 1.10617e-02 -10.599 permil R(14C) CH4(aq) 1.14844e-13 9.7666 pmc R(18O) Calcite 2.05264e-03 23.657 permil - R(13C) Calcite 1.11800e-02 -0.014994 permil - R(14C) Calcite 1.17315e-13 9.9767 pmc + R(13C) Calcite 1.11800e-02 -0.014995 permil + R(14C) Calcite 1.17314e-13 9.9767 pmc --------------------------------Isotope Alphas--------------------------------- @@ -43542,14 +43540,14 @@ 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 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 -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 -1.7372e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6874e-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 -1.2546e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.0547e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-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 @@ -43567,16 +43565,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.718 Adjusted to redox equilibrium + pe = -1.954 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 19 + Electrical balance (eq) = -5.915e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43588,8 +43586,8 @@ 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) 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) 1.695e-21 - CH4 1.695e-21 1.698e-21 -20.771 -20.770 0.001 (0) +C(-4) 1.331e-19 + CH4 1.331e-19 1.333e-19 -18.876 -18.875 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) @@ -43618,13 +43616,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 4.074e-14 - H2 2.037e-14 2.041e-14 -13.691 -13.690 0.001 (0) +H(0) 1.213e-13 + H2 6.064e-14 6.074e-14 -13.217 -13.217 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.002 -65.001 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.401 -67.400 0.001 (0) -[13C](-4) 1.875e-23 - [13C]H4 1.875e-23 1.878e-23 -22.727 -22.726 0.001 (0) + O2 0.000e+00 0.000e+00 -65.949 -65.949 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.348 -68.348 0.001 (0) +[13C](-4) 1.472e-21 + [13C]H4 1.472e-21 1.475e-21 -20.832 -20.831 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) @@ -43643,8 +43641,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.947e-34 - [14C]H4 1.947e-34 1.950e-34 -33.711 -33.710 0.001 (0) +[14C](-4) 1.528e-32 + [14C]H4 1.528e-32 1.531e-32 -31.816 -31.815 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) @@ -43673,22 +43671,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.401 -67.400 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.402 -70.401 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.348 -68.348 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.349 -71.349 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) -19.87 -22.73 -2.86 [13C]H4 + [13C]H4(g) -17.97 -20.83 -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) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -30.85 -33.71 -2.86 [14C]H4 + [14C]H4(g) -28.96 -31.82 -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) -68.11 -70.40 -2.29 [18O]2 + [18O]2(g) -69.06 -71.35 -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] @@ -43702,14 +43700,14 @@ 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) -17.91 -20.77 -2.86 CH4 + CH4(g) -16.02 -18.88 -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) -10.54 -13.69 -3.15 H2 + H2(g) -10.07 -13.22 -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) -62.11 -65.00 -2.89 O2 - O[18O](g) -64.81 -67.70 -2.89 O[18O] + O2(g) -63.06 -65.95 -2.89 O2 + O[18O](g) -65.76 -68.65 -2.89 O[18O] Reaction step 64. @@ -43783,7 +43781,7 @@ Calcite 2.96e-02 R(14C) HCO3- 1.15201e-13 9.7969 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 1.14871e-13 9.7688 pmc + R(14C) CO3-2 1.14870e-13 9.7688 pmc R(13C) CH4(aq) 1.10620e-02 -10.57 permil R(14C) CH4(aq) 1.13222e-13 9.6287 pmc R(18O) Calcite 2.05264e-03 23.658 permil @@ -43799,14 +43797,14 @@ 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 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 -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 -1.707e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7247e-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 6.4393e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3212e-11 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 @@ -43824,16 +43822,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.778 Adjusted to redox equilibrium + pe = -1.932 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.909e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -43845,8 +43843,8 @@ 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) 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) 5.132e-21 - CH4 5.132e-21 5.141e-21 -20.290 -20.289 0.001 (0) +C(-4) 8.750e-20 + CH4 8.750e-20 8.764e-20 -19.058 -19.057 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) @@ -43875,13 +43873,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 5.375e-14 - H2 2.687e-14 2.692e-14 -13.571 -13.570 0.001 (0) +H(0) 1.092e-13 + H2 5.461e-14 5.469e-14 -13.263 -13.262 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.243 -65.242 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.642 -67.641 0.001 (0) -[13C](-4) 5.677e-23 - [13C]H4 5.677e-23 5.687e-23 -22.246 -22.245 0.001 (0) + O2 0.000e+00 0.000e+00 -65.858 -65.858 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.257 -68.257 0.001 (0) +[13C](-4) 9.679e-22 + [13C]H4 9.679e-22 9.695e-22 -21.014 -21.013 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) @@ -43900,10 +43898,10 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 5.811e-34 - [14C]H4 5.811e-34 5.820e-34 -33.236 -33.235 0.001 (0) +[14C](-4) 9.907e-33 + [14C]H4 9.907e-33 9.923e-33 -32.004 -32.003 0.001 (0) [14C](4) 6.708e-16 - H[14C]O3- 5.419e-16 4.957e-16 -15.266 -15.305 -0.039 (0) + H[14C]O3- 5.418e-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) @@ -43930,22 +43928,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.642 -67.641 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.643 -70.642 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.257 -68.257 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.258 -71.258 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) -19.39 -22.25 -2.86 [13C]H4 + [13C]H4(g) -18.15 -21.01 -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) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -30.38 -33.24 -2.86 [14C]H4 + [14C]H4(g) -29.14 -32.00 -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) -68.35 -70.64 -2.29 [18O]2 + [18O]2(g) -68.97 -71.26 -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] @@ -43959,14 +43957,14 @@ 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) -17.43 -20.29 -2.86 CH4 + CH4(g) -16.20 -19.06 -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) -10.42 -13.57 -3.15 H2 + H2(g) -10.11 -13.26 -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) -62.35 -65.24 -2.89 O2 - O[18O](g) -65.05 -67.94 -2.89 O[18O] + O2(g) -62.97 -65.86 -2.89 O2 + O[18O](g) -65.67 -68.56 -2.89 O[18O] Reaction step 65. @@ -44028,7 +44026,7 @@ 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 9.6321 pmc + R(14C) 1.13262e-13 9.632 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 @@ -44056,14 +44054,14 @@ 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 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 -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 -1.7006e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7869e-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 1.088e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-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 @@ -44081,16 +44079,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.856 Adjusted to redox equilibrium + pe = -1.973 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.909e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44102,8 +44100,8 @@ 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) 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) 2.151e-20 - CH4 2.151e-20 2.154e-20 -19.667 -19.667 0.001 (0) +C(-4) 1.883e-19 + CH4 1.883e-19 1.886e-19 -18.725 -18.725 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) @@ -44132,13 +44130,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 7.690e-14 - H2 3.845e-14 3.851e-14 -13.415 -13.414 0.001 (0) +H(0) 1.323e-13 + H2 6.613e-14 6.624e-14 -13.180 -13.179 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.554 -65.553 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.953 -67.952 0.001 (0) -[13C](-4) 2.379e-22 - [13C]H4 2.379e-22 2.383e-22 -21.624 -21.623 0.001 (0) + O2 0.000e+00 0.000e+00 -66.025 -66.024 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.424 -68.423 0.001 (0) +[13C](-4) 2.083e-21 + [13C]H4 2.083e-21 2.086e-21 -20.681 -20.681 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) @@ -44157,8 +44155,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 2.401e-33 - [14C]H4 2.401e-33 2.405e-33 -32.620 -32.619 0.001 (0) +[14C](-4) 2.102e-32 + [14C]H4 2.102e-32 2.105e-32 -31.677 -31.677 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) @@ -44187,22 +44185,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.953 -67.952 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.954 -70.953 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.424 -68.423 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.425 -71.424 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) -18.76 -21.62 -2.86 [13C]H4 + [13C]H4(g) -17.82 -20.68 -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) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 + [14C]H4(g) -28.82 -31.68 -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) -68.66 -70.95 -2.29 [18O]2 + [18O]2(g) -69.13 -71.42 -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] @@ -44216,14 +44214,14 @@ 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) -16.81 -19.67 -2.86 CH4 + CH4(g) -15.86 -18.72 -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) -10.26 -13.41 -3.15 H2 + H2(g) -10.03 -13.18 -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) -62.66 -65.55 -2.89 O2 - O[18O](g) -65.36 -68.25 -2.89 O[18O] + O2(g) -63.13 -66.02 -2.89 O2 + O[18O](g) -65.83 -68.72 -2.89 O[18O] Reaction step 66. @@ -44285,7 +44283,7 @@ Calcite 3.06e-02 R(18O) 1.99520e-03 -4.9871 permil R(13C) 1.11424e-02 -3.382 permil - R(14C) 1.11707e-13 9.4998 pmc + R(14C) 1.11706e-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 @@ -44313,14 +44311,14 @@ 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 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 -1.7606e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6405e-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 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 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 @@ -44338,16 +44336,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.650 Adjusted to redox equilibrium + pe = -1.874 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.920e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44359,8 +44357,8 @@ 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) 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) 4.902e-22 - CH4 4.902e-22 4.910e-22 -21.310 -21.309 0.001 (0) +C(-4) 3.041e-20 + CH4 3.041e-20 3.046e-20 -19.517 -19.516 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) @@ -44389,13 +44387,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.988e-14 - H2 1.494e-14 1.496e-14 -13.826 -13.825 0.001 (0) +H(0) 8.385e-14 + H2 4.193e-14 4.200e-14 -13.378 -13.377 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.733 -64.732 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.132 -67.131 0.001 (0) -[13C](-4) 5.423e-24 - [13C]H4 5.423e-24 5.432e-24 -23.266 -23.265 0.001 (0) + O2 0.000e+00 0.000e+00 -65.629 -65.628 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.028 -68.027 0.001 (0) +[13C](-4) 3.364e-22 + [13C]H4 3.364e-22 3.370e-22 -21.473 -21.472 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) @@ -44414,8 +44412,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 5.398e-35 - [14C]H4 5.398e-35 5.407e-35 -34.268 -34.267 0.001 (0) +[14C](-4) 3.349e-33 + [14C]H4 3.349e-33 3.354e-33 -32.475 -32.474 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) @@ -44444,22 +44442,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.132 -67.131 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.133 -70.132 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.028 -68.027 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.029 -71.028 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) -20.41 -23.27 -2.86 [13C]H4 + [13C]H4(g) -18.61 -21.47 -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) -31.41 -34.27 -2.86 [14C]H4 + [14C]H4(g) -29.61 -32.47 -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) -67.84 -70.13 -2.29 [18O]2 + [18O]2(g) -68.74 -71.03 -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] @@ -44473,14 +44471,14 @@ 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) -18.45 -21.31 -2.86 CH4 + CH4(g) -16.66 -19.52 -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) -10.67 -13.82 -3.15 H2 + H2(g) -10.23 -13.38 -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) -61.84 -64.73 -2.89 O2 - O[18O](g) -64.54 -67.43 -2.89 O[18O] + O2(g) -62.74 -65.63 -2.89 O2 + O[18O](g) -65.44 -68.33 -2.89 O[18O] Reaction step 67. @@ -44542,7 +44540,7 @@ 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 9.3711 pmc + R(14C) 1.10193e-13 9.371 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 @@ -44551,10 +44549,10 @@ Calcite 3.11e-02 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- 1.10519e-13 9.3987 pmc + R(14C) HCO3- 1.10518e-13 9.3987 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 1.10202e-13 9.3718 pmc + R(14C) CO3-2 1.10201e-13 9.3718 pmc R(13C) CH4(aq) 1.10629e-02 -10.488 permil R(14C) CH4(aq) 1.08620e-13 9.2373 pmc R(18O) Calcite 2.05264e-03 23.658 permil @@ -44570,14 +44568,14 @@ 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 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 -3.2196e-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 -1.7233e-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 -Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.4377e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-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 @@ -44595,16 +44593,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.865 Adjusted to redox equilibrium + pe = -1.911 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.914e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44616,8 +44614,8 @@ 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) 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) 2.554e-20 - CH4 2.554e-20 2.558e-20 -19.593 -19.592 0.001 (0) +C(-4) 5.921e-20 + CH4 5.921e-20 5.931e-20 -19.228 -19.227 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) @@ -44646,13 +44644,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 8.027e-14 - H2 4.014e-14 4.020e-14 -13.396 -13.396 0.001 (0) +H(0) 9.905e-14 + H2 4.953e-14 4.961e-14 -13.305 -13.304 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.591 -65.590 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.990 -67.989 0.001 (0) -[13C](-4) 2.826e-22 - [13C]H4 2.826e-22 2.830e-22 -21.549 -21.548 0.001 (0) + O2 0.000e+00 0.000e+00 -65.774 -65.773 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.173 -68.172 0.001 (0) +[13C](-4) 6.550e-22 + [13C]H4 6.550e-22 6.561e-22 -21.184 -21.183 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) @@ -44671,8 +44669,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 2.774e-33 - [14C]H4 2.774e-33 2.779e-33 -32.557 -32.556 0.001 (0) +[14C](-4) 6.432e-33 + [14C]H4 6.432e-33 6.442e-33 -32.192 -32.191 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) @@ -44701,22 +44699,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -67.990 -67.989 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.991 -70.990 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.173 -68.172 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.174 -71.173 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) -18.69 -21.55 -2.86 [13C]H4 + [13C]H4(g) -18.32 -21.18 -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) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]H4(g) -29.33 -32.19 -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) -68.70 -70.99 -2.29 [18O]2 + [18O]2(g) -68.88 -71.17 -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] @@ -44730,14 +44728,14 @@ 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) -16.73 -19.59 -2.86 CH4 + CH4(g) -16.37 -19.23 -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) -10.25 -13.40 -3.15 H2 + H2(g) -10.15 -13.30 -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) -62.70 -65.59 -2.89 O2 - O[18O](g) -65.40 -68.29 -2.89 O[18O] + O2(g) -62.88 -65.77 -2.89 O2 + O[18O](g) -65.58 -68.47 -2.89 O[18O] Reaction step 68. @@ -44816,7 +44814,7 @@ Calcite 3.16e-02 R(14C) CH4(aq) 1.07168e-13 9.1138 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11816e-02 0.12441 permil - R(14C) Calcite 1.09474e-13 9.3099 pmc + R(14C) Calcite 1.09473e-13 9.3099 pmc --------------------------------Isotope Alphas--------------------------------- @@ -44827,14 +44825,14 @@ 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 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 -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 -1.7013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7846e-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 -1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 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 @@ -44852,16 +44850,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.912 Adjusted to redox equilibrium + pe = -1.939 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.903e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -44873,8 +44871,8 @@ 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) 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) 6.032e-20 - CH4 6.032e-20 6.042e-20 -19.220 -19.219 0.001 (0) +C(-4) 9.940e-20 + CH4 9.940e-20 9.956e-20 -19.003 -19.002 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) @@ -44903,13 +44901,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 9.951e-14 - H2 4.976e-14 4.984e-14 -13.303 -13.302 0.001 (0) +H(0) 1.127e-13 + H2 5.637e-14 5.647e-14 -13.249 -13.248 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.778 -65.777 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.177 -68.176 0.001 (0) -[13C](-4) 6.673e-22 - [13C]H4 6.673e-22 6.684e-22 -21.176 -21.175 0.001 (0) + O2 0.000e+00 0.000e+00 -65.886 -65.885 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.285 -68.284 0.001 (0) +[13C](-4) 1.100e-21 + [13C]H4 1.100e-21 1.102e-21 -20.959 -20.958 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) @@ -44928,8 +44926,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 6.464e-33 - [14C]H4 6.464e-33 6.475e-33 -32.189 -32.189 0.001 (0) +[14C](-4) 1.065e-32 + [14C]H4 1.065e-32 1.067e-32 -31.973 -31.972 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) @@ -44958,22 +44956,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.177 -68.176 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.178 -71.177 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.285 -68.284 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.286 -71.285 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) -18.31 -21.17 -2.86 [13C]H4 + [13C]H4(g) -18.10 -20.96 -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) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -29.33 -32.19 -2.86 [14C]H4 + [14C]H4(g) -29.11 -31.97 -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) -68.89 -71.18 -2.29 [18O]2 + [18O]2(g) -69.00 -71.29 -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] @@ -44987,14 +44985,14 @@ 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) -16.14 -19.00 -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) -10.15 -13.30 -3.15 H2 + H2(g) -10.10 -13.25 -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) -62.99 -65.89 -2.89 O2 + O[18O](g) -65.69 -68.59 -2.89 O[18O] Reaction step 69. @@ -45073,7 +45071,7 @@ Calcite 3.21e-02 R(14C) CH4(aq) 1.05755e-13 8.9936 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 1.08029e-13 9.187 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45084,14 +45082,14 @@ 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 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 -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 -1.6687e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6809e-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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1094e-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 @@ -45109,16 +45107,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.973 Adjusted to redox equilibrium + pe = -1.947 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.903e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45130,8 +45128,8 @@ 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) 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) 1.866e-19 - CH4 1.866e-19 1.869e-19 -18.729 -18.728 0.001 (0) +C(-4) 1.158e-19 + CH4 1.158e-19 1.160e-19 -18.936 -18.936 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) @@ -45160,13 +45158,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.320e-13 - H2 6.599e-14 6.610e-14 -13.181 -13.180 0.001 (0) +H(0) 1.171e-13 + H2 5.856e-14 5.866e-14 -13.232 -13.232 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.023 -66.022 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.422 -68.421 0.001 (0) -[13C](-4) 2.065e-21 - [13C]H4 2.065e-21 2.068e-21 -20.685 -20.684 0.001 (0) + O2 0.000e+00 0.000e+00 -65.919 -65.918 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001 (0) +[13C](-4) 1.281e-21 + [13C]H4 1.281e-21 1.283e-21 -20.893 -20.892 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) @@ -45185,8 +45183,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.974e-32 - [14C]H4 1.974e-32 1.977e-32 -31.705 -31.704 0.001 (0) +[14C](-4) 1.224e-32 + [14C]H4 1.224e-32 1.226e-32 -31.912 -31.911 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) @@ -45215,22 +45213,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.422 -68.421 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.423 -71.422 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.319 -71.318 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) -17.82 -20.68 -2.86 [13C]H4 + [13C]H4(g) -18.03 -20.89 -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) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]H4(g) -29.05 -31.91 -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) -69.13 -71.42 -2.29 [18O]2 + [18O]2(g) -69.03 -71.32 -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] @@ -45244,14 +45242,14 @@ 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) -15.87 -18.73 -2.86 CH4 + CH4(g) -16.08 -18.94 -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) -10.03 -13.18 -3.15 H2 + H2(g) -10.08 -13.23 -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) -63.13 -66.02 -2.89 O2 - O[18O](g) -65.83 -68.72 -2.89 O[18O] + O2(g) -63.03 -65.92 -2.89 O2 + O[18O](g) -65.73 -68.62 -2.89 O[18O] Reaction step 70. @@ -45341,14 +45339,14 @@ 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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-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 -1.7387e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7594e-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 4.4409e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.5099e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.1054e-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 @@ -45366,16 +45364,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.973 Adjusted to redox equilibrium + pe = -1.947 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.907e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45387,8 +45385,8 @@ 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) 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) 1.882e-19 - CH4 1.882e-19 1.885e-19 -18.725 -18.725 0.001 (0) +C(-4) 1.168e-19 + CH4 1.168e-19 1.170e-19 -18.933 -18.932 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) @@ -45417,13 +45415,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.322e-13 - H2 6.612e-14 6.623e-14 -13.180 -13.179 0.001 (0) +H(0) 1.174e-13 + H2 5.869e-14 5.879e-14 -13.231 -13.231 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.025 -66.024 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.424 -68.423 0.001 (0) -[13C](-4) 2.082e-21 - [13C]H4 2.082e-21 2.085e-21 -20.682 -20.681 0.001 (0) + O2 0.000e+00 0.000e+00 -65.921 -65.920 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001 (0) +[13C](-4) 1.292e-21 + [13C]H4 1.292e-21 1.294e-21 -20.889 -20.888 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) @@ -45442,8 +45440,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.964e-32 - [14C]H4 1.964e-32 1.967e-32 -31.707 -31.706 0.001 (0) +[14C](-4) 1.219e-32 + [14C]H4 1.219e-32 1.221e-32 -31.914 -31.913 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) @@ -45472,22 +45470,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.424 -68.423 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.425 -71.424 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.321 -71.320 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) -17.82 -20.68 -2.86 [13C]H4 + [13C]H4(g) -18.03 -20.89 -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) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 + [14C]H4(g) -29.05 -31.91 -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) -69.13 -71.42 -2.29 [18O]2 + [18O]2(g) -69.03 -71.32 -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] @@ -45501,14 +45499,14 @@ 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) -15.86 -18.72 -2.86 CH4 + CH4(g) -16.07 -18.93 -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) -10.03 -13.18 -3.15 H2 + H2(g) -10.08 -13.23 -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) -63.13 -66.02 -2.89 O2 - O[18O](g) -65.83 -68.72 -2.89 O[18O] + O2(g) -63.03 -65.92 -2.89 O2 + O[18O](g) -65.73 -68.62 -2.89 O[18O] Reaction step 71. @@ -45598,14 +45596,14 @@ 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 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 -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 -1.6174e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6291e-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 -5.8842e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 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 @@ -45623,16 +45621,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.018 Adjusted to redox equilibrium + pe = -2.004 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.909e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45644,8 +45642,8 @@ 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) 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) 4.267e-19 - CH4 4.267e-19 4.275e-19 -18.370 -18.369 0.001 (0) +C(-4) 3.312e-19 + CH4 3.312e-19 3.317e-19 -18.480 -18.479 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -45674,13 +45672,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.623e-13 - H2 8.115e-14 8.128e-14 -13.091 -13.090 0.001 (0) +H(0) 1.523e-13 + H2 7.616e-14 7.629e-14 -13.118 -13.118 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.202 -66.202 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.601 -68.601 0.001 (0) -[13C](-4) 4.722e-21 - [13C]H4 4.722e-21 4.729e-21 -20.326 -20.325 0.001 (0) + O2 0.000e+00 0.000e+00 -66.147 -66.147 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.546 -68.546 0.001 (0) +[13C](-4) 3.664e-21 + [13C]H4 3.664e-21 3.670e-21 -20.436 -20.435 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) @@ -45699,8 +45697,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.397e-32 - [14C]H4 4.397e-32 4.404e-32 -31.357 -31.356 0.001 (0) +[14C](-4) 3.412e-32 + [14C]H4 3.412e-32 3.418e-32 -31.467 -31.466 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) @@ -45729,22 +45727,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.601 -68.601 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.602 -71.602 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.546 -68.546 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.547 -71.547 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) -17.47 -20.33 -2.86 [13C]H4 + [13C]H4(g) -17.58 -20.44 -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) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 + [14C]H4(g) -28.61 -31.47 -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) -69.31 -71.60 -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] @@ -45758,14 +45756,14 @@ 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) -15.51 -18.37 -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) -9.94 -13.09 -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) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] + O2(g) -63.25 -66.15 -2.89 O2 + O[18O](g) -65.95 -68.85 -2.89 O[18O] Reaction step 72. @@ -45855,14 +45853,14 @@ 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 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-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 -1.6265e-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 -2.5535e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-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 @@ -45880,16 +45878,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.029 Adjusted to redox equilibrium + pe = -2.046 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.911e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45901,8 +45899,8 @@ 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) 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) 5.236e-19 - CH4 5.236e-19 5.244e-19 -18.281 -18.280 0.001 (0) +C(-4) 7.208e-19 + CH4 7.208e-19 7.220e-19 -18.142 -18.141 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) @@ -45931,13 +45929,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.708e-13 - H2 8.540e-14 8.554e-14 -13.069 -13.068 0.001 (0) +H(0) 1.850e-13 + H2 9.251e-14 9.266e-14 -13.034 -13.033 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.247 -66.246 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.646 -68.645 0.001 (0) -[13C](-4) 5.793e-21 - [13C]H4 5.793e-21 5.802e-21 -20.237 -20.236 0.001 (0) + O2 0.000e+00 0.000e+00 -66.316 -66.316 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.715 -68.715 0.001 (0) +[13C](-4) 7.976e-21 + [13C]H4 7.976e-21 7.989e-21 -20.098 -20.098 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) @@ -45956,8 +45954,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 5.326e-32 - [14C]H4 5.326e-32 5.335e-32 -31.274 -31.273 0.001 (0) +[14C](-4) 7.333e-32 + [14C]H4 7.333e-32 7.345e-32 -31.135 -31.134 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) @@ -45986,22 +45984,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.646 -68.645 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.647 -71.646 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.715 -68.715 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.716 -71.716 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) -17.38 -20.24 -2.86 [13C]H4 + [13C]H4(g) -17.24 -20.10 -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) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [14C]H4(g) -28.27 -31.13 -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) -69.36 -71.65 -2.29 [18O]2 + [18O]2(g) -69.43 -71.72 -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] @@ -46015,14 +46013,14 @@ 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) -15.42 -18.28 -2.86 CH4 + CH4(g) -15.28 -18.14 -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) -9.92 -13.07 -3.15 H2 + H2(g) -9.88 -13.03 -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) -63.35 -66.25 -2.89 O2 - O[18O](g) -66.05 -68.95 -2.89 O[18O] + O2(g) -63.42 -66.32 -2.89 O2 + O[18O](g) -66.12 -69.02 -2.89 O[18O] Reaction step 73. @@ -46112,14 +46110,14 @@ 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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 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 -1.6798e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6215e-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 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.4425e-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 @@ -46137,16 +46135,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.053 Adjusted to redox equilibrium + pe = -2.092 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.915e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46158,8 +46156,8 @@ 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) 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) 8.164e-19 - CH4 8.164e-19 8.178e-19 -18.088 -18.087 0.001 (0) +C(-4) 1.661e-18 + CH4 1.661e-18 1.664e-18 -17.780 -17.779 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) @@ -46188,13 +46186,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.909e-13 - H2 9.544e-14 9.559e-14 -13.020 -13.020 0.001 (0) +H(0) 2.280e-13 + H2 1.140e-13 1.142e-13 -12.943 -12.942 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.343 -66.343 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.742 -68.742 0.001 (0) -[13C](-4) 9.034e-21 - [13C]H4 9.034e-21 9.048e-21 -20.044 -20.043 0.001 (0) + O2 0.000e+00 0.000e+00 -66.498 -66.497 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.897 -68.896 0.001 (0) +[13C](-4) 1.838e-20 + [13C]H4 1.838e-20 1.841e-20 -19.736 -19.735 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) @@ -46213,8 +46211,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.201e-32 - [14C]H4 8.201e-32 8.215e-32 -31.086 -31.085 0.001 (0) +[14C](-4) 1.669e-31 + [14C]H4 1.669e-31 1.671e-31 -30.778 -30.777 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) @@ -46243,22 +46241,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.742 -68.742 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.743 -71.743 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.897 -68.896 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.898 -71.897 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) -17.18 -20.04 -2.86 [13C]H4 + [13C]H4(g) -16.87 -19.73 -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) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 + [14C]H4(g) -27.92 -30.78 -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) -69.45 -71.74 -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] @@ -46272,14 +46270,14 @@ 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) -15.23 -18.09 -2.86 CH4 + CH4(g) -14.92 -17.78 -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) -9.87 -13.02 -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) -63.45 -66.34 -2.89 O2 - O[18O](g) -66.15 -69.04 -2.89 O[18O] + O2(g) -63.60 -66.50 -2.89 O2 + O[18O](g) -66.30 -69.20 -2.89 O[18O] Reaction step 74. @@ -46346,16 +46344,16 @@ Calcite 3.46e-02 R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(13C) CO2(aq) 1.10648e-02 -10.318 permil - R(14C) CO2(aq) 9.92112e-14 8.4371 pmc + R(14C) CO2(aq) 9.92111e-14 8.4371 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 8.56 pmc + R(14C) CO3-2 1.00655e-13 8.5599 pmc R(13C) CH4(aq) 1.10648e-02 -10.318 permil - R(14C) CH4(aq) 9.92112e-14 8.4371 pmc + R(14C) CH4(aq) 9.92111e-14 8.4371 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 @@ -46369,14 +46367,14 @@ 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 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 -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 -1.6859e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-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 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-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 @@ -46394,16 +46392,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.009 Adjusted to redox equilibrium + pe = -2.077 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.919e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46415,8 +46413,8 @@ 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) 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) 3.645e-19 - CH4 3.645e-19 3.651e-19 -18.438 -18.438 0.001 (0) +C(-4) 1.278e-18 + CH4 1.278e-18 1.280e-18 -17.893 -17.893 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) @@ -46445,13 +46443,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.560e-13 - H2 7.801e-14 7.814e-14 -13.108 -13.107 0.001 (0) +H(0) 2.135e-13 + H2 1.068e-13 1.069e-13 -12.972 -12.971 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.168 -66.167 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.567 -68.566 0.001 (0) -[13C](-4) 4.033e-21 - [13C]H4 4.033e-21 4.040e-21 -20.394 -20.394 0.001 (0) + O2 0.000e+00 0.000e+00 -66.441 -66.440 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.840 -68.839 0.001 (0) +[13C](-4) 1.414e-20 + [13C]H4 1.414e-20 1.417e-20 -19.849 -19.849 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) @@ -46470,8 +46468,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.616e-32 - [14C]H4 3.616e-32 3.622e-32 -31.442 -31.441 0.001 (0) +[14C](-4) 1.268e-31 + [14C]H4 1.268e-31 1.270e-31 -30.897 -30.896 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) @@ -46500,22 +46498,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.567 -68.566 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.568 -71.568 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.840 -68.839 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.841 -71.840 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) -17.53 -20.39 -2.86 [13C]H4 + [13C]H4(g) -16.99 -19.85 -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) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 + [14C]H4(g) -28.04 -30.90 -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) -69.28 -71.57 -2.29 [18O]2 + [18O]2(g) -69.55 -71.84 -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] @@ -46529,14 +46527,14 @@ 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) -15.58 -18.44 -2.86 CH4 + CH4(g) -15.03 -17.89 -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) -9.96 -13.11 -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) -63.28 -66.17 -2.89 O2 - O[18O](g) -65.98 -68.87 -2.89 O[18O] + O2(g) -63.55 -66.44 -2.89 O2 + O[18O](g) -66.25 -69.14 -2.89 O[18O] Reaction step 75. @@ -46598,21 +46596,21 @@ Calcite 3.51e-02 R(18O) 1.99520e-03 -4.9858 permil R(13C) 1.11448e-02 -3.1627 permil - R(14C) 9.94174e-14 8.4547 pmc + R(14C) 9.94173e-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(13C) CO2(aq) 1.10651e-02 -10.297 permil - R(14C) CO2(aq) 9.79984e-14 8.334 pmc + R(14C) CO2(aq) 9.79983e-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- 9.97110e-14 8.4796 pmc + R(14C) HCO3- 9.97109e-14 8.4796 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 9.94250e-14 8.4553 pmc + R(14C) CO3-2 9.94249e-14 8.4553 pmc R(13C) CH4(aq) 1.10651e-02 -10.297 permil - R(14C) CH4(aq) 9.79984e-14 8.334 pmc + R(14C) CH4(aq) 9.79983e-14 8.334 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 @@ -46626,14 +46624,14 @@ 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 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 -6.6613e-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 -1.7685e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7065e-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 5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 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 @@ -46651,16 +46649,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.062 Adjusted to redox equilibrium + pe = -2.129 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.895e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46672,8 +46670,8 @@ 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) 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) 9.648e-19 - CH4 9.648e-19 9.664e-19 -18.016 -18.015 0.001 (0) +C(-4) 3.316e-18 + CH4 3.316e-18 3.321e-18 -17.479 -17.479 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46702,13 +46700,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.990e-13 - H2 9.950e-14 9.967e-14 -13.002 -13.001 0.001 (0) +H(0) 2.710e-13 + H2 1.355e-13 1.357e-13 -12.868 -12.867 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.380 -66.379 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.779 -68.778 0.001 (0) -[13C](-4) 1.068e-20 - [13C]H4 1.068e-20 1.069e-20 -19.972 -19.971 0.001 (0) + O2 0.000e+00 0.000e+00 -66.648 -66.647 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.047 -69.046 0.001 (0) +[13C](-4) 3.669e-20 + [13C]H4 3.669e-20 3.675e-20 -19.435 -19.435 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) @@ -46727,8 +46725,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.455e-32 - [14C]H4 9.455e-32 9.470e-32 -31.024 -31.024 0.001 (0) +[14C](-4) 3.250e-31 + [14C]H4 3.250e-31 3.255e-31 -30.488 -30.487 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) @@ -46757,22 +46755,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.779 -68.778 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.780 -71.779 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.047 -69.046 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.048 -72.047 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) -17.11 -19.97 -2.86 [13C]H4 + [13C]H4(g) -16.57 -19.43 -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) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -28.16 -31.02 -2.86 [14C]H4 + [14C]H4(g) -27.63 -30.49 -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) -69.49 -71.78 -2.29 [18O]2 + [18O]2(g) -69.76 -72.05 -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] @@ -46786,14 +46784,14 @@ 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) -15.15 -18.01 -2.86 CH4 + CH4(g) -14.62 -17.48 -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) -9.85 -13.00 -3.15 H2 + H2(g) -9.72 -12.87 -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) -63.49 -66.38 -2.89 O2 - O[18O](g) -66.19 -69.08 -2.89 O[18O] + O2(g) -63.75 -66.65 -2.89 O2 + O[18O](g) -66.45 -69.35 -2.89 O[18O] Reaction step 76. @@ -46855,24 +46853,24 @@ Calcite 3.56e-02 R(18O) 1.99520e-03 -4.9857 permil R(13C) 1.11451e-02 -3.1413 permil - R(14C) 9.82168e-14 8.3526 pmc + R(14C) 9.82167e-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(13C) CO2(aq) 1.10653e-02 -10.275 permil - R(14C) CO2(aq) 9.68150e-14 8.2334 pmc + R(14C) CO2(aq) 9.68149e-14 8.2333 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- 9.85069e-14 8.3772 pmc + R(14C) HCO3- 9.85068e-14 8.3772 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 9.82244e-14 8.3532 pmc + R(14C) CO3-2 9.82243e-14 8.3532 pmc R(13C) CH4(aq) 1.10653e-02 -10.275 permil - R(14C) CH4(aq) 9.68150e-14 8.2334 pmc + R(14C) CH4(aq) 9.68149e-14 8.2333 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11837e-02 0.31246 permil - R(14C) Calcite 9.88975e-14 8.4105 pmc + R(14C) Calcite 9.88974e-14 8.4104 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46883,14 +46881,14 @@ 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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-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 -1.7706e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7776e-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 4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-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 @@ -46908,16 +46906,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.114 Adjusted to redox equilibrium + pe = -2.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.900e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -46929,8 +46927,8 @@ 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) 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) 2.501e-18 - CH4 2.501e-18 2.505e-18 -17.602 -17.601 0.001 (0) +C(-4) 5.682e-18 + CH4 5.682e-18 5.691e-18 -17.245 -17.245 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) @@ -46959,13 +46957,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.525e-13 - H2 1.263e-13 1.265e-13 -12.899 -12.898 0.001 (0) +H(0) 3.100e-13 + H2 1.550e-13 1.553e-13 -12.810 -12.809 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.586 -66.586 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.985 -68.985 0.001 (0) -[13C](-4) 2.767e-20 - [13C]H4 2.767e-20 2.772e-20 -19.558 -19.557 0.001 (0) + O2 0.000e+00 0.000e+00 -66.765 -66.764 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.164 -69.163 0.001 (0) +[13C](-4) 6.287e-20 + [13C]H4 6.287e-20 6.298e-20 -19.202 -19.201 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) @@ -46984,8 +46982,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.421e-31 - [14C]H4 2.421e-31 2.425e-31 -30.616 -30.615 0.001 (0) +[14C](-4) 5.501e-31 + [14C]H4 5.501e-31 5.510e-31 -30.260 -30.259 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) @@ -47014,22 +47012,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.985 -68.985 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.986 -71.986 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.164 -69.163 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.165 -72.164 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) -16.70 -19.56 -2.86 [13C]H4 + [13C]H4(g) -16.34 -19.20 -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) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.76 -30.62 -2.86 [14C]H4 + [14C]H4(g) -27.40 -30.26 -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) -69.70 -71.99 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -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] @@ -47043,14 +47041,14 @@ 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) -14.74 -17.60 -2.86 CH4 + CH4(g) -14.38 -17.24 -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) -9.75 -12.90 -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) -63.69 -66.59 -2.89 O2 - O[18O](g) -66.39 -69.29 -2.89 O[18O] + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] Reaction step 77. @@ -47112,24 +47110,24 @@ Calcite 3.61e-02 R(18O) 1.99520e-03 -4.9856 permil R(13C) 1.11453e-02 -3.1204 permil - R(14C) 9.70449e-14 8.2529 pmc + R(14C) 9.70448e-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(13C) CO2(aq) 1.10656e-02 -10.255 permil - R(14C) CO2(aq) 9.56598e-14 8.1351 pmc + R(14C) CO2(aq) 9.56597e-14 8.1351 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- 9.73315e-14 8.2773 pmc + R(14C) HCO3- 9.73314e-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 9.70524e-14 8.2535 pmc + R(14C) CO3-2 9.70523e-14 8.2535 pmc R(13C) CH4(aq) 1.10656e-02 -10.255 permil - R(14C) CH4(aq) 9.56598e-14 8.1351 pmc + R(14C) CH4(aq) 9.56597e-14 8.1351 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11839e-02 0.33345 permil - R(14C) Calcite 9.77175e-14 8.3101 pmc + R(14C) Calcite 9.77174e-14 8.3101 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47140,14 +47138,14 @@ 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 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 -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 -1.7497e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8237e-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 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.2196e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-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 @@ -47165,16 +47163,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.098 Adjusted to redox equilibrium + pe = -2.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.891e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47186,8 +47184,8 @@ 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) 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) 1.876e-18 - CH4 1.876e-18 1.879e-18 -17.727 -17.726 0.001 (0) +C(-4) 4.511e-18 + CH4 4.511e-18 4.518e-18 -17.346 -17.345 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) @@ -47216,13 +47214,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.350e-13 - H2 1.175e-13 1.177e-13 -12.930 -12.929 0.001 (0) +H(0) 2.926e-13 + H2 1.463e-13 1.466e-13 -12.835 -12.834 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.524 -66.523 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.923 -68.922 0.001 (0) -[13C](-4) 2.076e-20 - [13C]H4 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) + O2 0.000e+00 0.000e+00 -66.715 -66.714 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.113 -69.113 0.001 (0) +[13C](-4) 4.992e-20 + [13C]H4 4.992e-20 5.000e-20 -19.302 -19.301 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) @@ -47241,11 +47239,11 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.795e-31 - [14C]H4 1.795e-31 1.798e-31 -30.746 -30.745 0.001 (0) +[14C](-4) 4.315e-31 + [14C]H4 4.315e-31 4.322e-31 -30.365 -30.364 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 9.542e-17 -16.021 -16.020 0.001 (0) + [14C]O2 9.526e-17 9.541e-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) @@ -47271,22 +47269,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.923 -68.922 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.924 -71.923 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.113 -69.113 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.115 -72.114 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) -16.82 -19.68 -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) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -27.89 -30.75 -2.86 [14C]H4 + [14C]H4(g) -27.50 -30.36 -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) -69.63 -71.92 -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] @@ -47300,14 +47298,14 @@ 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) -14.87 -17.73 -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) -9.78 -12.93 -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) -63.63 -66.52 -2.89 O2 - O[18O](g) -66.33 -69.22 -2.89 O[18O] + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] Reaction step 78. @@ -47369,24 +47367,24 @@ Calcite 3.66e-02 R(18O) 1.99520e-03 -4.9854 permil R(13C) 1.11455e-02 -3.1 permil - R(14C) 9.59006e-14 8.1556 pmc + R(14C) 9.59005e-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(13C) CO2(aq) 1.10658e-02 -10.234 permil - R(14C) CO2(aq) 9.45319e-14 8.0392 pmc + R(14C) CO2(aq) 9.45318e-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- 9.61837e-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 9.59080e-14 8.1562 pmc + R(14C) CO3-2 9.59079e-14 8.1562 pmc R(13C) CH4(aq) 1.10658e-02 -10.234 permil - R(14C) CH4(aq) 9.45319e-14 8.0392 pmc + R(14C) CH4(aq) 9.45318e-14 8.0392 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11842e-02 0.35394 permil - R(14C) Calcite 9.65652e-14 8.2121 pmc + R(14C) Calcite 9.65651e-14 8.2121 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47397,14 +47395,14 @@ 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 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 -1.6889e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8974e-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 -5.218e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.6431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.0539e-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 @@ -47422,16 +47420,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.123 Adjusted to redox equilibrium + pe = -2.166 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.891e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47443,8 +47441,8 @@ 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) 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) 2.982e-18 - CH4 2.982e-18 2.987e-18 -17.525 -17.525 0.001 (0) +C(-4) 6.609e-18 + CH4 6.609e-18 6.620e-18 -17.180 -17.179 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) @@ -47473,13 +47471,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.639e-13 - H2 1.319e-13 1.322e-13 -12.880 -12.879 0.001 (0) +H(0) 3.220e-13 + H2 1.610e-13 1.612e-13 -12.793 -12.793 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.625 -66.624 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.024 -69.023 0.001 (0) -[13C](-4) 3.300e-20 - [13C]H4 3.300e-20 3.306e-20 -19.481 -19.481 0.001 (0) + O2 0.000e+00 0.000e+00 -66.797 -66.797 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.196 -69.196 0.001 (0) +[13C](-4) 7.313e-20 + [13C]H4 7.313e-20 7.325e-20 -19.136 -19.135 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) @@ -47498,8 +47496,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.819e-31 - [14C]H4 2.819e-31 2.824e-31 -30.550 -30.549 0.001 (0) +[14C](-4) 6.248e-31 + [14C]H4 6.248e-31 6.258e-31 -30.204 -30.204 0.001 (0) [14C](4) 5.600e-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) @@ -47528,22 +47526,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.024 -69.023 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.025 -72.024 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.196 -69.196 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.197 -72.197 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) -16.62 -19.48 -2.86 [13C]H4 + [13C]H4(g) -16.28 -19.14 -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) -27.69 -30.55 -2.86 [14C]H4 + [14C]H4(g) -27.34 -30.20 -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) -69.73 -72.02 -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] @@ -47557,14 +47555,14 @@ 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) -14.66 -17.52 -2.86 CH4 + CH4(g) -14.32 -17.18 -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) -9.73 -12.88 -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) -63.73 -66.62 -2.89 O2 - O[18O](g) -66.43 -69.32 -2.89 O[18O] + O2(g) -63.90 -66.80 -2.89 O2 + O[18O](g) -66.60 -69.50 -2.89 O[18O] Reaction step 79. @@ -47626,24 +47624,24 @@ Calcite 3.71e-02 R(18O) 1.99520e-03 -4.9853 permil R(13C) 1.11458e-02 -3.08 permil - R(14C) 9.47830e-14 8.0605 pmc + R(14C) 9.47829e-14 8.0605 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(13C) CO2(aq) 1.10660e-02 -10.215 permil - R(14C) CO2(aq) 9.34302e-14 7.9455 pmc + R(14C) CO2(aq) 9.34301e-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- 9.50629e-14 8.0844 pmc + R(14C) HCO3- 9.50628e-14 8.0843 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 9.47903e-14 8.0612 pmc + R(14C) CO3-2 9.47902e-14 8.0612 pmc R(13C) CH4(aq) 1.10660e-02 -10.215 permil - R(14C) CH4(aq) 9.34302e-14 7.9455 pmc + R(14C) CH4(aq) 9.34301e-14 7.9455 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11844e-02 0.37395 permil - R(14C) Calcite 9.54399e-14 8.1164 pmc + R(14C) Calcite 9.54398e-14 8.1164 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47654,14 +47652,14 @@ 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 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 -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 -1.7083e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6426e-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 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-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 @@ -47679,16 +47677,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.151 Adjusted to redox equilibrium + pe = -2.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.877e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47700,8 +47698,8 @@ 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) 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) 5.011e-18 - CH4 5.011e-18 5.019e-18 -17.300 -17.299 0.001 (0) +C(-4) 4.214e-18 + CH4 4.214e-18 4.221e-18 -17.375 -17.375 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) @@ -47730,13 +47728,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.004e-13 - H2 1.502e-13 1.505e-13 -12.823 -12.823 0.001 (0) +H(0) 2.877e-13 + H2 1.439e-13 1.441e-13 -12.842 -12.841 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.737 -66.737 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.136 -69.136 0.001 (0) -[13C](-4) 5.545e-20 - [13C]H4 5.545e-20 5.554e-20 -19.256 -19.255 0.001 (0) + O2 0.000e+00 0.000e+00 -66.700 -66.699 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.099 -69.098 0.001 (0) +[13C](-4) 4.663e-20 + [13C]H4 4.663e-20 4.671e-20 -19.331 -19.331 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) @@ -47755,8 +47753,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.682e-31 - [14C]H4 4.682e-31 4.690e-31 -30.330 -30.329 0.001 (0) +[14C](-4) 3.937e-31 + [14C]H4 3.937e-31 3.944e-31 -30.405 -30.404 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) @@ -47785,22 +47783,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.136 -69.136 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.137 -72.137 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.099 -69.098 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.100 -72.099 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) -16.40 -19.26 -2.86 [13C]H4 + [13C]H4(g) -16.47 -19.33 -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) -27.47 -30.33 -2.86 [14C]H4 + [14C]H4(g) -27.54 -30.40 -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) -69.85 -72.14 -2.29 [18O]2 + [18O]2(g) -69.81 -72.10 -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] @@ -47814,14 +47812,14 @@ 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) -14.44 -17.30 -2.86 CH4 + CH4(g) -14.51 -17.37 -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) -9.67 -12.82 -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) -63.84 -66.74 -2.89 O2 - O[18O](g) -66.54 -69.44 -2.89 O[18O] + O2(g) -63.81 -66.70 -2.89 O2 + O[18O](g) -66.51 -69.40 -2.89 O[18O] Reaction step 80. @@ -47883,21 +47881,21 @@ Calcite 3.76e-02 R(18O) 1.99520e-03 -4.9851 permil R(13C) 1.11460e-02 -3.0605 permil - R(14C) 9.36911e-14 7.9677 pmc + R(14C) 9.36910e-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(13C) CO2(aq) 1.10662e-02 -10.195 permil - R(14C) CO2(aq) 9.23539e-14 7.854 pmc + R(14C) CO2(aq) 9.23538e-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- 9.39677e-14 7.9912 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 9.36983e-14 7.9683 pmc + R(14C) CO3-2 9.36982e-14 7.9683 pmc R(13C) CH4(aq) 1.10662e-02 -10.195 permil - R(14C) CH4(aq) 9.23539e-14 7.854 pmc + R(14C) CH4(aq) 9.23538e-14 7.854 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 @@ -47911,14 +47909,14 @@ 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 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 -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 -1.7285e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5939e-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-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-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 @@ -47936,16 +47934,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.184 Adjusted to redox equilibrium + pe = -2.166 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.861e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -47957,8 +47955,8 @@ 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) 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) 9.042e-18 - CH4 9.042e-18 9.057e-18 -17.044 -17.043 0.001 (0) +C(-4) 6.544e-18 + CH4 6.544e-18 6.555e-18 -17.184 -17.183 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) @@ -47987,13 +47985,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.482e-13 - H2 1.741e-13 1.744e-13 -12.759 -12.758 0.001 (0) +H(0) 3.212e-13 + H2 1.606e-13 1.608e-13 -12.794 -12.794 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.865 -66.865 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.264 -69.264 0.001 (0) -[13C](-4) 1.001e-19 - [13C]H4 1.001e-19 1.002e-19 -19.000 -18.999 0.001 (0) + O2 0.000e+00 0.000e+00 -66.795 -66.795 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.194 -69.194 0.001 (0) +[13C](-4) 7.242e-20 + [13C]H4 7.242e-20 7.254e-20 -19.140 -19.139 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) @@ -48012,8 +48010,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.351e-31 - [14C]H4 8.351e-31 8.364e-31 -30.078 -30.078 0.001 (0) +[14C](-4) 6.044e-31 + [14C]H4 6.044e-31 6.054e-31 -30.219 -30.218 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) @@ -48042,22 +48040,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.264 -69.264 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.266 -72.265 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.194 -69.194 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.195 -72.195 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) -16.14 -19.00 -2.86 [13C]H4 + [13C]H4(g) -16.28 -19.14 -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) -27.22 -30.08 -2.86 [14C]H4 + [14C]H4(g) -27.36 -30.22 -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) -69.97 -72.26 -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] @@ -48071,14 +48069,14 @@ 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) -14.18 -17.04 -2.86 CH4 + CH4(g) -14.32 -17.18 -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) -9.61 -12.76 -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) -63.97 -66.86 -2.89 O2 - O[18O](g) -66.67 -69.56 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] Reaction step 81. @@ -48140,24 +48138,24 @@ Calcite 3.81e-02 R(18O) 1.99520e-03 -4.985 permil R(13C) 1.11462e-02 -3.0415 permil - R(14C) 9.26241e-14 7.877 pmc + R(14C) 9.26240e-14 7.8769 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(13C) CO2(aq) 1.10664e-02 -10.176 permil - R(14C) CO2(aq) 9.13022e-14 7.7645 pmc + R(14C) CO2(aq) 9.13021e-14 7.7645 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- 9.28977e-14 7.9002 pmc + R(14C) HCO3- 9.28976e-14 7.9002 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 9.26313e-14 7.8776 pmc + R(14C) CO3-2 9.26312e-14 7.8776 pmc R(13C) CH4(aq) 1.10664e-02 -10.176 permil - R(14C) CH4(aq) 9.13022e-14 7.7645 pmc + R(14C) CH4(aq) 9.13021e-14 7.7645 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11848e-02 0.4126 permil - R(14C) Calcite 9.32661e-14 7.9315 pmc + R(14C) Calcite 9.32660e-14 7.9315 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48168,14 +48166,14 @@ 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 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 -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 -1.803e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6678e-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 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-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 @@ -48193,16 +48191,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.158 Adjusted to redox equilibrium + pe = -2.150 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.877e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48214,8 +48212,8 @@ 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) 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) 5.702e-18 - CH4 5.702e-18 5.711e-18 -17.244 -17.243 0.001 (0) +C(-4) 4.839e-18 + CH4 4.839e-18 4.847e-18 -17.315 -17.315 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) @@ -48244,13 +48242,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.103e-13 - H2 1.551e-13 1.554e-13 -12.809 -12.809 0.001 (0) +H(0) 2.978e-13 + H2 1.489e-13 1.492e-13 -12.827 -12.826 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.765 -66.765 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.164 -69.164 0.001 (0) -[13C](-4) 6.310e-20 - [13C]H4 6.310e-20 6.321e-20 -19.200 -19.199 0.001 (0) + O2 0.000e+00 0.000e+00 -66.730 -66.729 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.129 -69.128 0.001 (0) +[13C](-4) 5.355e-20 + [13C]H4 5.355e-20 5.363e-20 -19.271 -19.271 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) @@ -48269,8 +48267,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 5.206e-31 - [14C]H4 5.206e-31 5.215e-31 -30.283 -30.283 0.001 (0) +[14C](-4) 4.418e-31 + [14C]H4 4.418e-31 4.425e-31 -30.355 -30.354 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) @@ -48299,22 +48297,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.164 -69.164 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.165 -72.165 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.129 -69.128 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.130 -72.129 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) -16.34 -19.20 -2.86 [13C]H4 + [13C]H4(g) -16.41 -19.27 -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) -27.42 -30.28 -2.86 [14C]H4 + [14C]H4(g) -27.49 -30.35 -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) -69.87 -72.16 -2.29 [18O]2 + [18O]2(g) -69.84 -72.13 -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] @@ -48328,14 +48326,14 @@ 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) -14.38 -17.24 -2.86 CH4 + CH4(g) -14.45 -17.31 -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) -9.66 -12.81 -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) -63.87 -66.76 -2.89 O2 - O[18O](g) -66.57 -69.46 -2.89 O[18O] + O2(g) -63.84 -66.73 -2.89 O2 + O[18O](g) -66.54 -69.43 -2.89 O[18O] Reaction step 82. @@ -48397,24 +48395,24 @@ Calcite 3.86e-02 R(18O) 1.99520e-03 -4.9849 permil R(13C) 1.11464e-02 -3.0229 permil - R(14C) 9.15812e-14 7.7883 pmc + R(14C) 9.15811e-14 7.7882 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(13C) CO2(aq) 1.10666e-02 -10.158 permil - R(14C) CO2(aq) 9.02741e-14 7.6771 pmc + R(14C) CO2(aq) 9.02740e-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- 9.18517e-14 7.8113 pmc + R(14C) HCO3- 9.18516e-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 9.15882e-14 7.7889 pmc + R(14C) CO3-2 9.15881e-14 7.7888 pmc R(13C) CH4(aq) 1.10666e-02 -10.158 permil - R(14C) CH4(aq) 9.02741e-14 7.6771 pmc + R(14C) CH4(aq) 9.02740e-14 7.6771 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11850e-02 0.43128 permil - R(14C) Calcite 9.22159e-14 7.8422 pmc + R(14C) Calcite 9.22158e-14 7.8422 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48425,14 +48423,14 @@ 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 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 -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 -1.7858e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5797e-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 -4.3299e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-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 @@ -48450,16 +48448,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.121 Adjusted to redox equilibrium + pe = -2.123 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.898e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48471,8 +48469,8 @@ 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) 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) 2.861e-18 - CH4 2.861e-18 2.866e-18 -17.543 -17.543 0.001 (0) +C(-4) 2.961e-18 + CH4 2.961e-18 2.966e-18 -17.529 -17.528 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) @@ -48501,13 +48499,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.612e-13 - H2 1.306e-13 1.308e-13 -12.884 -12.883 0.001 (0) +H(0) 2.634e-13 + H2 1.317e-13 1.319e-13 -12.880 -12.880 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.616 -66.615 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.015 -69.014 0.001 (0) -[13C](-4) 3.167e-20 - [13C]H4 3.167e-20 3.172e-20 -19.499 -19.499 0.001 (0) + O2 0.000e+00 0.000e+00 -66.623 -66.622 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.022 -69.021 0.001 (0) +[13C](-4) 3.277e-20 + [13C]H4 3.277e-20 3.282e-20 -19.485 -19.484 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) @@ -48526,8 +48524,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.583e-31 - [14C]H4 2.583e-31 2.587e-31 -30.588 -30.587 0.001 (0) +[14C](-4) 2.673e-31 + [14C]H4 2.673e-31 2.677e-31 -30.573 -30.572 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) @@ -48556,22 +48554,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.015 -69.014 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.016 -72.015 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.022 -69.021 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.023 -72.022 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) -16.64 -19.50 -2.86 [13C]H4 + [13C]H4(g) -16.62 -19.48 -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) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -27.73 -30.59 -2.86 [14C]H4 + [14C]H4(g) -27.71 -30.57 -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) -69.72 -72.01 -2.29 [18O]2 + [18O]2(g) -69.73 -72.02 -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] @@ -48585,14 +48583,14 @@ 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) -14.68 -17.54 -2.86 CH4 + CH4(g) -14.67 -17.53 -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) -9.73 -12.88 -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) -63.72 -66.61 -2.89 O2 - O[18O](g) -66.42 -69.31 -2.89 O[18O] + O2(g) -63.73 -66.62 -2.89 O2 + O[18O](g) -66.43 -69.32 -2.89 O[18O] Reaction step 83. @@ -48654,24 +48652,24 @@ Calcite 3.91e-02 R(18O) 1.99520e-03 -4.9847 permil R(13C) 1.11466e-02 -3.0047 permil - R(14C) 9.05614e-14 7.7015 pmc + R(14C) 9.05613e-14 7.7015 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(13C) CO2(aq) 1.10668e-02 -10.14 permil - R(14C) CO2(aq) 8.92689e-14 7.5916 pmc + R(14C) CO2(aq) 8.92688e-14 7.5916 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- 9.08289e-14 7.7243 pmc + R(14C) HCO3- 9.08288e-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 9.05684e-14 7.7021 pmc + R(14C) CO3-2 9.05683e-14 7.7021 pmc R(13C) CH4(aq) 1.10668e-02 -10.14 permil - R(14C) CH4(aq) 8.92689e-14 7.5916 pmc + R(14C) CH4(aq) 8.92688e-14 7.5916 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11852e-02 0.44954 permil - R(14C) Calcite 9.11891e-14 7.7549 pmc + R(14C) Calcite 9.11890e-14 7.7549 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48682,14 +48680,14 @@ 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 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 -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 -1.5272e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5915e-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 -1.2212e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5987e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-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 @@ -48707,16 +48705,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.096 Adjusted to redox equilibrium + pe = -2.098 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.871e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48728,8 +48726,8 @@ 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) 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) 1.788e-18 - CH4 1.788e-18 1.791e-18 -17.748 -17.747 0.001 (0) +C(-4) 1.885e-18 + CH4 1.885e-18 1.888e-18 -17.725 -17.724 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) @@ -48758,13 +48756,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.322e-13 - H2 1.161e-13 1.163e-13 -12.935 -12.934 0.001 (0) +H(0) 2.353e-13 + H2 1.176e-13 1.178e-13 -12.929 -12.929 0.001 (0) O(0) 0.000e+00 - 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) 1.979e-20 - [13C]H4 1.979e-20 1.982e-20 -19.704 -19.703 0.001 (0) + O2 0.000e+00 0.000e+00 -66.525 -66.524 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.924 -68.923 0.001 (0) +[13C](-4) 2.086e-20 + [13C]H4 2.086e-20 2.089e-20 -19.681 -19.680 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) @@ -48783,8 +48781,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.596e-31 - [14C]H4 1.596e-31 1.599e-31 -30.797 -30.796 0.001 (0) +[14C](-4) 1.683e-31 + [14C]H4 1.683e-31 1.685e-31 -30.774 -30.773 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) @@ -48813,22 +48811,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.913 -68.912 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.914 -71.913 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.924 -68.923 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.925 -71.924 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) -16.84 -19.70 -2.86 [13C]H4 + [13C]H4(g) -16.82 -19.68 -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) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -27.94 -30.80 -2.86 [14C]H4 + [14C]H4(g) -27.91 -30.77 -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) -69.62 -71.91 -2.29 [18O]2 + [18O]2(g) -69.63 -71.92 -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] @@ -48842,14 +48840,14 @@ 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) -14.89 -17.75 -2.86 CH4 + CH4(g) -14.86 -17.72 -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) -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) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -63.63 -66.52 -2.89 O2 + O[18O](g) -66.33 -69.22 -2.89 O[18O] Reaction step 84. @@ -48911,7 +48909,7 @@ Calcite 3.96e-02 R(18O) 1.99520e-03 -4.9846 permil R(13C) 1.11468e-02 -2.9869 permil - R(14C) 8.95641e-14 7.6167 pmc + R(14C) 8.95640e-14 7.6167 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 @@ -48920,15 +48918,15 @@ Calcite 3.96e-02 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- 8.98287e-14 7.6392 pmc + R(14C) HCO3- 8.98286e-14 7.6392 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 8.95710e-14 7.6173 pmc + R(14C) CO3-2 8.95709e-14 7.6173 pmc R(13C) CH4(aq) 1.10670e-02 -10.122 permil R(14C) CH4(aq) 8.82858e-14 7.508 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11854e-02 0.4674 permil - R(14C) Calcite 9.01849e-14 7.6695 pmc + R(14C) Calcite 9.01848e-14 7.6695 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48939,14 +48937,14 @@ 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 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 -1.5615e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7594e-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-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-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 @@ -48964,16 +48962,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.090 Adjusted to redox equilibrium + pe = -2.118 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.875e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48985,8 +48983,8 @@ 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) 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) 1.613e-18 - CH4 1.613e-18 1.615e-18 -17.792 -17.792 0.001 (0) +C(-4) 2.721e-18 + CH4 2.721e-18 2.725e-18 -17.565 -17.565 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) @@ -49015,13 +49013,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.263e-13 - H2 1.131e-13 1.133e-13 -12.946 -12.946 0.001 (0) +H(0) 2.579e-13 + H2 1.289e-13 1.292e-13 -12.890 -12.889 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.491 -66.490 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.890 -68.889 0.001 (0) -[13C](-4) 1.785e-20 - [13C]H4 1.785e-20 1.788e-20 -19.748 -19.748 0.001 (0) + O2 0.000e+00 0.000e+00 -66.605 -66.604 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.003 0.001 (0) +[13C](-4) 3.011e-20 + [13C]H4 3.011e-20 3.016e-20 -19.521 -19.521 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) @@ -49040,8 +49038,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.424e-31 - [14C]H4 1.424e-31 1.426e-31 -30.847 -30.846 0.001 (0) +[14C](-4) 2.402e-31 + [14C]H4 2.402e-31 2.406e-31 -30.619 -30.619 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) @@ -49070,22 +49068,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.890 -68.889 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.891 -71.890 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.004 -69.003 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.005 -72.004 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) -16.89 -19.75 -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) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -27.76 -30.62 -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) -69.60 -71.89 -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] @@ -49099,14 +49097,14 @@ 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) -14.93 -17.79 -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) -9.80 -12.95 -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) -63.60 -66.49 -2.89 O2 - O[18O](g) -66.30 -69.19 -2.89 O[18O] + O2(g) -63.71 -66.60 -2.89 O2 + O[18O](g) -66.41 -69.30 -2.89 O[18O] Reaction step 85. @@ -49168,24 +49166,24 @@ Calcite 4.01e-02 R(18O) 1.99521e-03 -4.9844 permil R(13C) 1.11470e-02 -2.9695 permil - R(14C) 8.85886e-14 7.5338 pmc + R(14C) 8.85885e-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(13C) CO2(aq) 1.10672e-02 -10.105 permil - R(14C) CO2(aq) 8.73242e-14 7.4262 pmc + R(14C) CO2(aq) 8.73241e-14 7.4262 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- 8.88501e-14 7.556 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 8.85954e-14 7.5343 pmc + R(14C) CO3-2 8.85953e-14 7.5343 pmc R(13C) CH4(aq) 1.10672e-02 -10.105 permil - R(14C) CH4(aq) 8.73242e-14 7.4262 pmc + R(14C) CH4(aq) 8.73241e-14 7.4262 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11856e-02 0.48487 permil - R(14C) Calcite 8.92026e-14 7.586 pmc + R(14C) Calcite 8.92025e-14 7.586 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49196,14 +49194,14 @@ 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 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 -6.5503e-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 -1.8763e-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 1.2434e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.4433e-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 @@ -49221,16 +49219,16 @@ 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 = -2.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.877e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49242,8 +49240,8 @@ 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) 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) 4.285e-18 - CH4 4.285e-18 4.292e-18 -17.368 -17.367 0.001 (0) +C(-4) 7.770e-18 + CH4 7.770e-18 7.783e-18 -17.110 -17.109 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) @@ -49272,13 +49270,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.889e-13 - H2 1.445e-13 1.447e-13 -12.840 -12.840 0.001 (0) +H(0) 3.353e-13 + H2 1.676e-13 1.679e-13 -12.776 -12.775 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.703 -66.703 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.102 -69.102 0.001 (0) -[13C](-4) 4.743e-20 - [13C]H4 4.743e-20 4.751e-20 -19.324 -19.323 0.001 (0) + O2 0.000e+00 0.000e+00 -66.833 -66.832 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.232 -69.231 0.001 (0) +[13C](-4) 8.600e-20 + [13C]H4 8.600e-20 8.614e-20 -19.066 -19.065 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) @@ -49297,8 +49295,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.742e-31 - [14C]H4 3.742e-31 3.748e-31 -30.427 -30.426 0.001 (0) +[14C](-4) 6.786e-31 + [14C]H4 6.786e-31 6.797e-31 -30.168 -30.168 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) @@ -49327,22 +49325,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.102 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 -69.232 -69.231 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.233 -72.232 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) -16.20 -19.06 -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) -27.57 -30.43 -2.86 [14C]H4 + [14C]H4(g) -27.31 -30.17 -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) -69.81 -72.10 -2.29 [18O]2 + [18O]2(g) -69.94 -72.23 -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] @@ -49356,14 +49354,14 @@ 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) -14.25 -17.11 -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) -9.69 -12.84 -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) -63.81 -66.70 -2.89 O2 - O[18O](g) -66.51 -69.40 -2.89 O[18O] + O2(g) -63.94 -66.83 -2.89 O2 + O[18O](g) -66.64 -69.53 -2.89 O[18O] Reaction step 86. @@ -49430,19 +49428,19 @@ Calcite 4.06e-02 R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(13C) CO2(aq) 1.10674e-02 -10.088 permil - R(14C) CO2(aq) 8.63833e-14 7.3462 pmc + R(14C) CO2(aq) 8.63832e-14 7.3462 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- 8.78929e-14 7.4746 pmc + R(14C) HCO3- 8.78928e-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 8.76408e-14 7.4532 pmc + R(14C) CO3-2 8.76407e-14 7.4532 pmc R(13C) CH4(aq) 1.10674e-02 -10.088 permil - R(14C) CH4(aq) 8.63833e-14 7.3462 pmc + R(14C) CH4(aq) 8.63832e-14 7.3462 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11858e-02 0.50196 permil - R(14C) Calcite 8.82414e-14 7.5042 pmc + R(14C) Calcite 8.82413e-14 7.5042 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49453,14 +49451,14 @@ 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 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 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 -1.7832e-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 9.5479e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-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 @@ -49478,16 +49476,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.125 Adjusted to redox equilibrium + pe = -2.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49499,8 +49497,8 @@ 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) 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) 3.069e-18 - CH4 3.069e-18 3.074e-18 -17.513 -17.512 0.001 (0) +C(-4) 7.006e-18 + CH4 7.006e-18 7.018e-18 -17.155 -17.154 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) @@ -49529,13 +49527,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.658e-13 - H2 1.329e-13 1.331e-13 -12.877 -12.876 0.001 (0) +H(0) 3.267e-13 + H2 1.633e-13 1.636e-13 -12.787 -12.786 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.631 -66.630 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.030 -69.029 0.001 (0) -[13C](-4) 3.397e-20 - [13C]H4 3.397e-20 3.402e-20 -19.469 -19.468 0.001 (0) + O2 0.000e+00 0.000e+00 -66.810 -66.809 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.209 -69.208 0.001 (0) +[13C](-4) 7.754e-20 + [13C]H4 7.754e-20 7.767e-20 -19.110 -19.110 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) @@ -49554,8 +49552,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.651e-31 - [14C]H4 2.651e-31 2.655e-31 -30.577 -30.576 0.001 (0) +[14C](-4) 6.052e-31 + [14C]H4 6.052e-31 6.062e-31 -30.218 -30.217 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) @@ -49584,22 +49582,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.030 -69.029 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.031 -72.030 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.209 -69.208 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.210 -72.209 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) -16.61 -19.47 -2.86 [13C]H4 + [13C]H4(g) -16.25 -19.11 -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) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -27.72 -30.58 -2.86 [14C]H4 + [14C]H4(g) -27.36 -30.22 -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) -69.74 -72.03 -2.29 [18O]2 + [18O]2(g) -69.92 -72.21 -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] @@ -49613,14 +49611,14 @@ 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) -14.65 -17.51 -2.86 CH4 + CH4(g) -14.29 -17.15 -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) -9.73 -12.88 -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) -63.74 -66.63 -2.89 O2 - O[18O](g) -66.44 -69.33 -2.89 O[18O] + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] Reaction step 87. @@ -49682,12 +49680,12 @@ Calcite 4.11e-02 R(18O) 1.99521e-03 -4.9842 permil R(13C) 1.11474e-02 -2.9358 permil - R(14C) 8.66999e-14 7.3731 pmc + R(14C) 8.66998e-14 7.3731 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(13C) CO2(aq) 1.10676e-02 -10.071 permil - R(14C) CO2(aq) 8.54625e-14 7.2679 pmc + R(14C) CO2(aq) 8.54624e-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 @@ -49696,7 +49694,7 @@ Calcite 4.11e-02 R(13C) CO3-2 1.11479e-02 -2.8921 permil R(14C) CO3-2 8.67065e-14 7.3737 pmc R(13C) CH4(aq) 1.10676e-02 -10.071 permil - R(14C) CH4(aq) 8.54625e-14 7.2679 pmc + R(14C) CH4(aq) 8.54624e-14 7.2679 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 @@ -49710,14 +49708,14 @@ 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 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 -1.8154e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.805e-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 1.4655e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6431e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-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 @@ -49735,16 +49733,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.153 Adjusted to redox equilibrium + pe = -2.184 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.852e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -49756,8 +49754,8 @@ 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) 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) 5.132e-18 - CH4 5.132e-18 5.140e-18 -17.290 -17.289 0.001 (0) +C(-4) 9.126e-18 + CH4 9.126e-18 9.141e-18 -17.040 -17.039 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) @@ -49786,13 +49784,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.022e-13 - H2 1.511e-13 1.514e-13 -12.821 -12.820 0.001 (0) +H(0) 3.490e-13 + H2 1.745e-13 1.748e-13 -12.758 -12.757 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.742 -66.742 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.141 -69.141 0.001 (0) -[13C](-4) 5.679e-20 - [13C]H4 5.679e-20 5.689e-20 -19.246 -19.245 0.001 (0) + O2 0.000e+00 0.000e+00 -66.868 -66.867 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) +[13C](-4) 1.010e-19 + [13C]H4 1.010e-19 1.012e-19 -18.996 -18.995 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) @@ -49811,8 +49809,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.386e-31 - [14C]H4 4.386e-31 4.393e-31 -30.358 -30.357 0.001 (0) +[14C](-4) 7.800e-31 + [14C]H4 7.800e-31 7.813e-31 -30.108 -30.107 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) @@ -49841,22 +49839,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.141 -69.141 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.143 -72.142 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.267 -69.266 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.268 -72.267 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) -16.38 -19.24 -2.86 [13C]H4 + [13C]H4(g) -16.13 -18.99 -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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -27.50 -30.36 -2.86 [14C]H4 + [14C]H4(g) -27.25 -30.11 -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) -69.85 -72.14 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -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] @@ -49870,14 +49868,14 @@ 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) -14.43 -17.29 -2.86 CH4 + CH4(g) -14.18 -17.04 -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) -9.67 -12.82 -3.15 H2 + H2(g) -9.61 -12.76 -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) -63.85 -66.74 -2.89 O2 - O[18O](g) -66.55 -69.44 -2.89 O[18O] + O2(g) -63.97 -66.87 -2.89 O2 + O[18O](g) -66.67 -69.57 -2.89 O[18O] Reaction step 88. @@ -49939,24 +49937,24 @@ Calcite 4.16e-02 R(18O) 1.99521e-03 -4.984 permil R(13C) 1.11476e-02 -2.9195 permil - R(14C) 8.57854e-14 7.2954 pmc + R(14C) 8.57853e-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(13C) CO2(aq) 1.10678e-02 -10.055 permil - R(14C) CO2(aq) 8.45610e-14 7.1913 pmc + R(14C) CO2(aq) 8.45609e-14 7.1912 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- 8.60388e-14 7.3169 pmc + R(14C) HCO3- 8.60387e-14 7.3169 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 8.57920e-14 7.2959 pmc + R(14C) CO3-2 8.57919e-14 7.2959 pmc R(13C) CH4(aq) 1.10678e-02 -10.055 permil - R(14C) CH4(aq) 8.45610e-14 7.1913 pmc + R(14C) CH4(aq) 8.45609e-14 7.1912 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 8.63798e-14 7.3459 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49967,14 +49965,14 @@ 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 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 -1.5554e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6809e-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 9.992e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-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 @@ -49992,16 +49990,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.141 Adjusted to redox equilibrium + pe = -2.164 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.834e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50013,8 +50011,8 @@ 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) 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) 4.103e-18 - CH4 4.103e-18 4.110e-18 -17.387 -17.386 0.001 (0) +C(-4) 6.342e-18 + CH4 6.342e-18 6.352e-18 -17.198 -17.197 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) @@ -50043,13 +50041,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.858e-13 - H2 1.429e-13 1.431e-13 -12.845 -12.844 0.001 (0) +H(0) 3.187e-13 + H2 1.593e-13 1.596e-13 -12.798 -12.797 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.694 -66.693 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.093 -69.092 0.001 (0) -[13C](-4) 4.541e-20 - [13C]H4 4.541e-20 4.548e-20 -19.343 -19.342 0.001 (0) + O2 0.000e+00 0.000e+00 -66.788 -66.788 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.187 -69.187 0.001 (0) +[13C](-4) 7.019e-20 + [13C]H4 7.019e-20 7.031e-20 -19.154 -19.153 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) @@ -50068,8 +50066,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.469e-31 - [14C]H4 3.469e-31 3.475e-31 -30.460 -30.459 0.001 (0) +[14C](-4) 5.363e-31 + [14C]H4 5.363e-31 5.372e-31 -30.271 -30.270 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) @@ -50098,22 +50096,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.093 -69.092 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.094 -72.093 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.187 -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) -16.48 -19.34 -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) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -27.60 -30.46 -2.86 [14C]H4 + [14C]H4(g) -27.41 -30.27 -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) -69.80 -72.09 -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] @@ -50127,14 +50125,14 @@ 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) -14.53 -17.39 -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) -9.69 -12.84 -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) -63.80 -66.69 -2.89 O2 - O[18O](g) -66.50 -69.39 -2.89 O[18O] + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] Reaction step 89. @@ -50196,21 +50194,21 @@ Calcite 4.21e-02 R(18O) 1.99521e-03 -4.9839 permil R(13C) 1.11477e-02 -2.9035 permil - R(14C) 8.48900e-14 7.2192 pmc + R(14C) 8.48899e-14 7.2192 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(13C) CO2(aq) 1.10680e-02 -10.039 permil - R(14C) CO2(aq) 8.36784e-14 7.1162 pmc + R(14C) CO2(aq) 8.36783e-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 7.2406 pmc + R(14C) HCO3- 8.51407e-14 7.2405 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(13C) CH4(aq) 1.10680e-02 -10.039 permil - R(14C) CH4(aq) 8.36784e-14 7.1162 pmc + R(14C) CH4(aq) 8.36783e-14 7.1162 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 @@ -50224,14 +50222,14 @@ 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 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 -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 -1.6778e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7328e-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 9.1038e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-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 @@ -50249,16 +50247,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.155 Adjusted to redox equilibrium + pe = -2.177 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.824e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50270,8 +50268,8 @@ 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) 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) 5.302e-18 - CH4 5.302e-18 5.311e-18 -17.276 -17.275 0.001 (0) +C(-4) 8.029e-18 + CH4 8.029e-18 8.042e-18 -17.095 -17.095 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) @@ -50300,13 +50298,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 3.047e-13 - H2 1.524e-13 1.526e-13 -12.817 -12.816 0.001 (0) +H(0) 3.380e-13 + H2 1.690e-13 1.693e-13 -12.772 -12.771 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.750 -66.749 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.149 -69.148 0.001 (0) -[13C](-4) 5.868e-20 - [13C]H4 5.868e-20 5.878e-20 -19.231 -19.231 0.001 (0) + O2 0.000e+00 0.000e+00 -66.840 -66.839 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.239 -69.238 0.001 (0) +[13C](-4) 8.887e-20 + [13C]H4 8.887e-20 8.901e-20 -19.051 -19.051 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) @@ -50325,8 +50323,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.437e-31 - [14C]H4 4.437e-31 4.444e-31 -30.353 -30.352 0.001 (0) +[14C](-4) 6.719e-31 + [14C]H4 6.719e-31 6.730e-31 -30.173 -30.172 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) @@ -50355,22 +50353,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.149 -69.148 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.150 -72.149 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.239 -69.238 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.240 -72.239 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) -16.37 -19.23 -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) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -27.49 -30.35 -2.86 [14C]H4 + [14C]H4(g) -27.31 -30.17 -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) -69.86 -72.15 -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] @@ -50384,14 +50382,14 @@ 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) -14.41 -17.27 -2.86 CH4 + CH4(g) -14.23 -17.09 -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) -9.67 -12.82 -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) -63.86 -66.75 -2.89 O2 - O[18O](g) -66.56 -69.45 -2.89 O[18O] + O2(g) -63.95 -66.84 -2.89 O2 + O[18O](g) -66.65 -69.54 -2.89 O[18O] Reaction step 90. @@ -50453,24 +50451,24 @@ Calcite 4.26e-02 R(18O) 1.99521e-03 -4.9838 permil R(13C) 1.11479e-02 -2.8878 permil - R(14C) 8.40131e-14 7.1447 pmc + R(14C) 8.40130e-14 7.1446 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(13C) CO2(aq) 1.10681e-02 -10.024 permil - R(14C) CO2(aq) 8.28141e-14 7.0427 pmc + R(14C) CO2(aq) 8.28140e-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- 8.42613e-14 7.1658 pmc + R(14C) HCO3- 8.42612e-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 8.40196e-14 7.1452 pmc + R(14C) CO3-2 8.40195e-14 7.1452 pmc R(13C) CH4(aq) 1.10681e-02 -10.024 permil - R(14C) CH4(aq) 8.28141e-14 7.0427 pmc + R(14C) CH4(aq) 8.28140e-14 7.0427 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11865e-02 0.5668 permil - R(14C) Calcite 8.45954e-14 7.1942 pmc + R(14C) Calcite 8.45953e-14 7.1942 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50481,14 +50479,14 @@ 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 CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-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 -1.6269e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6789e-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 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 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 @@ -50506,16 +50504,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.121 Adjusted to redox equilibrium + pe = -2.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.852e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50527,8 +50525,8 @@ 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) 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) 2.877e-18 - CH4 2.877e-18 2.882e-18 -17.541 -17.540 0.001 (0) +C(-4) 5.626e-18 + CH4 5.626e-18 5.635e-18 -17.250 -17.249 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) @@ -50557,13 +50555,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.615e-13 - H2 1.308e-13 1.310e-13 -12.884 -12.883 0.001 (0) +H(0) 3.093e-13 + H2 1.546e-13 1.549e-13 -12.811 -12.810 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.617 -66.616 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) -[13C](-4) 3.185e-20 - [13C]H4 3.185e-20 3.190e-20 -19.497 -19.496 0.001 (0) + O2 0.000e+00 0.000e+00 -66.762 -66.762 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.161 -69.161 0.001 (0) +[13C](-4) 6.227e-20 + [13C]H4 6.227e-20 6.237e-20 -19.206 -19.205 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) @@ -50582,8 +50580,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.383e-31 - [14C]H4 2.383e-31 2.387e-31 -30.623 -30.622 0.001 (0) +[14C](-4) 4.659e-31 + [14C]H4 4.659e-31 4.667e-31 -30.332 -30.331 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) @@ -50612,22 +50610,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -69.016 -69.015 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.017 -72.016 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.161 -69.161 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.162 -72.162 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) -16.64 -19.50 -2.86 [13C]H4 + [13C]H4(g) -16.34 -19.20 -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) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -27.76 -30.62 -2.86 [14C]H4 + [14C]H4(g) -27.47 -30.33 -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) -69.73 -72.02 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -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] @@ -50641,14 +50639,14 @@ 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) -14.68 -17.54 -2.86 CH4 + CH4(g) -14.39 -17.25 -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) -9.73 -12.88 -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) -63.72 -66.62 -2.89 O2 - O[18O](g) -66.42 -69.32 -2.89 O[18O] + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] Reaction step 91. @@ -50710,24 +50708,24 @@ Calcite 4.31e-02 R(18O) 1.99521e-03 -4.9836 permil R(13C) 1.11481e-02 -2.8725 permil - R(14C) 8.31542e-14 7.0716 pmc + R(14C) 8.31541e-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(13C) CO2(aq) 1.10683e-02 -10.009 permil - R(14C) CO2(aq) 8.19674e-14 6.9707 pmc + R(14C) CO2(aq) 8.19673e-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- 8.33998e-14 7.0925 pmc + R(14C) HCO3- 8.33997e-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 8.31606e-14 7.0722 pmc + R(14C) CO3-2 8.31605e-14 7.0721 pmc R(13C) CH4(aq) 1.10683e-02 -10.009 permil - R(14C) CH4(aq) 8.19674e-14 6.9707 pmc + R(14C) CH4(aq) 8.19673e-14 6.9707 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11867e-02 0.58218 permil - R(14C) Calcite 8.37305e-14 7.1206 pmc + R(14C) Calcite 8.37304e-14 7.1206 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50738,14 +50736,14 @@ 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 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 -6.1062e-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 -1.8017e-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 1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.4369e-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 @@ -50763,16 +50761,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.048 Adjusted to redox equilibrium + pe = -2.122 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.859e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -50784,8 +50782,8 @@ 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) 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) 7.417e-19 - CH4 7.417e-19 7.429e-19 -18.130 -18.129 0.001 (0) +C(-4) 2.929e-18 + CH4 2.929e-18 2.933e-18 -17.533 -17.533 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) @@ -50814,13 +50812,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.863e-13 - H2 9.317e-14 9.333e-14 -13.031 -13.030 0.001 (0) +H(0) 2.627e-13 + H2 1.313e-13 1.316e-13 -12.882 -12.881 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.322 -66.322 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.721 -68.721 0.001 (0) -[13C](-4) 8.209e-21 - [13C]H4 8.209e-21 8.223e-21 -20.086 -20.085 0.001 (0) + O2 0.000e+00 0.000e+00 -66.621 -66.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.020 -69.019 0.001 (0) +[13C](-4) 3.241e-20 + [13C]H4 3.241e-20 3.247e-20 -19.489 -19.489 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) @@ -50839,8 +50837,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.079e-32 - [14C]H4 6.079e-32 6.089e-32 -31.216 -31.215 0.001 (0) +[14C](-4) 2.400e-31 + [14C]H4 2.400e-31 2.404e-31 -30.620 -30.619 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) @@ -50869,22 +50867,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.721 -68.721 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.722 -71.722 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.020 -69.019 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.021 -72.020 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) -17.22 -20.08 -2.86 [13C]H4 + [13C]H4(g) -16.63 -19.49 -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) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 + [14C]H4(g) -27.76 -30.62 -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) -69.43 -71.72 -2.29 [18O]2 + [18O]2(g) -69.73 -72.02 -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] @@ -50898,14 +50896,14 @@ 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) -15.27 -18.13 -2.86 CH4 + CH4(g) -14.67 -17.53 -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) -9.88 -13.03 -3.15 H2 + H2(g) -9.73 -12.88 -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) -63.43 -66.32 -2.89 O2 - O[18O](g) -66.13 -69.02 -2.89 O[18O] + O2(g) -63.73 -66.62 -2.89 O2 + O[18O](g) -66.43 -69.32 -2.89 O[18O] Reaction step 92. @@ -50967,24 +50965,24 @@ Calcite 4.36e-02 R(18O) 1.99521e-03 -4.9835 permil R(13C) 1.11483e-02 -2.8575 permil - R(14C) 8.23126e-14 7 pmc + R(14C) 8.23125e-14 7 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(13C) CO2(aq) 1.10685e-02 -9.9936 permil - R(14C) CO2(aq) 8.11378e-14 6.9001 pmc + R(14C) CO2(aq) 8.11377e-14 6.9001 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- 8.25557e-14 7.0207 pmc + R(14C) HCO3- 8.25556e-14 7.0207 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(13C) CH4(aq) 1.10685e-02 -9.9936 permil - R(14C) CH4(aq) 8.11378e-14 6.9001 pmc + R(14C) CH4(aq) 8.11377e-14 6.9001 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11869e-02 0.59725 permil - R(14C) Calcite 8.28831e-14 7.0486 pmc + R(14C) Calcite 8.28830e-14 7.0485 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50995,14 +50993,14 @@ 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 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 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 -1.7197e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7678e-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 -1.521e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-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 @@ -51020,16 +51018,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.058 Adjusted to redox equilibrium + pe = -2.130 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.850e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51041,8 +51039,8 @@ 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) 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) 8.918e-19 - CH4 8.918e-19 8.932e-19 -18.050 -18.049 0.001 (0) +C(-4) 3.373e-18 + CH4 3.373e-18 3.379e-18 -17.472 -17.471 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) @@ -51071,13 +51069,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.951e-13 - H2 9.757e-14 9.773e-14 -13.011 -13.010 0.001 (0) +H(0) 2.721e-13 + H2 1.361e-13 1.363e-13 -12.866 -12.866 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.362 -66.362 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.761 -68.761 0.001 (0) -[13C](-4) 9.871e-21 - [13C]H4 9.871e-21 9.887e-21 -20.006 -20.005 0.001 (0) + O2 0.000e+00 0.000e+00 -66.651 -66.651 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.050 -69.050 0.001 (0) +[13C](-4) 3.734e-20 + [13C]H4 3.734e-20 3.740e-20 -19.428 -19.427 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) @@ -51096,8 +51094,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 7.236e-32 - [14C]H4 7.236e-32 7.248e-32 -31.141 -31.140 0.001 (0) +[14C](-4) 2.737e-31 + [14C]H4 2.737e-31 2.742e-31 -30.563 -30.562 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) @@ -51126,22 +51124,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.761 -68.761 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.763 -71.762 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.050 -69.050 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.051 -72.051 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) -17.14 -20.00 -2.86 [13C]H4 + [13C]H4(g) -16.57 -19.43 -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) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -28.28 -31.14 -2.86 [14C]H4 + [14C]H4(g) -27.70 -30.56 -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) -69.47 -71.76 -2.29 [18O]2 + [18O]2(g) -69.76 -72.05 -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] @@ -51155,14 +51153,14 @@ 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) -15.19 -18.05 -2.86 CH4 + CH4(g) -14.61 -17.47 -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) -9.86 -13.01 -3.15 H2 + H2(g) -9.72 -12.87 -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) -63.47 -66.36 -2.89 O2 - O[18O](g) -66.17 -69.06 -2.89 O[18O] + O2(g) -63.76 -66.65 -2.89 O2 + O[18O](g) -66.46 -69.35 -2.89 O[18O] Reaction step 93. @@ -51224,21 +51222,21 @@ Calcite 4.41e-02 R(18O) 1.99521e-03 -4.9833 permil R(13C) 1.11484e-02 -2.8428 permil - R(14C) 8.14879e-14 6.9299 pmc + R(14C) 8.14878e-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(13C) CO2(aq) 1.10686e-02 -9.979 permil - R(14C) CO2(aq) 8.03249e-14 6.831 pmc + R(14C) CO2(aq) 8.03248e-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- 8.17286e-14 6.9504 pmc + R(14C) HCO3- 8.17285e-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 8.14942e-14 6.9304 pmc + R(14C) CO3-2 8.14941e-14 6.9304 pmc R(13C) CH4(aq) 1.10686e-02 -9.979 permil - R(14C) CH4(aq) 8.03249e-14 6.831 pmc + R(14C) CH4(aq) 8.03248e-14 6.831 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 @@ -51252,14 +51250,14 @@ 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 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 -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 -1.6452e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6928e-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 -8.3267e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-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 @@ -51277,16 +51275,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.083 Adjusted to redox equilibrium + pe = -2.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.854e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51298,8 +51296,8 @@ 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) 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) 1.409e-18 - CH4 1.409e-18 1.412e-18 -17.851 -17.850 0.001 (0) +C(-4) 3.870e-18 + CH4 3.870e-18 3.877e-18 -17.412 -17.412 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) @@ -51328,13 +51326,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.188e-13 - H2 1.094e-13 1.096e-13 -12.961 -12.960 0.001 (0) +H(0) 2.816e-13 + H2 1.408e-13 1.411e-13 -12.851 -12.851 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.462 -66.461 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.861 -68.860 0.001 (0) -[13C](-4) 1.560e-20 - [13C]H4 1.560e-20 1.563e-20 -19.807 -19.806 0.001 (0) + O2 0.000e+00 0.000e+00 -66.681 -66.681 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.080 -69.079 0.001 (0) +[13C](-4) 4.284e-20 + [13C]H4 4.284e-20 4.291e-20 -19.368 -19.367 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) @@ -51353,8 +51351,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.132e-31 - [14C]H4 1.132e-31 1.134e-31 -30.946 -30.945 0.001 (0) +[14C](-4) 3.109e-31 + [14C]H4 3.109e-31 3.114e-31 -30.507 -30.507 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) @@ -51383,22 +51381,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.861 -68.860 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.862 -71.861 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.080 -69.079 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.081 -72.081 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) -16.95 -19.81 -2.86 [13C]H4 + [13C]H4(g) -16.51 -19.37 -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) -28.09 -30.95 -2.86 [14C]H4 + [14C]H4(g) -27.65 -30.51 -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) -69.57 -71.86 -2.29 [18O]2 + [18O]2(g) -69.79 -72.08 -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] @@ -51412,14 +51410,14 @@ 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) -14.99 -17.85 -2.86 CH4 + CH4(g) -14.55 -17.41 -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) -9.81 -12.96 -3.15 H2 + H2(g) -9.70 -12.85 -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) -63.57 -66.46 -2.89 O2 - O[18O](g) -66.27 -69.16 -2.89 O[18O] + O2(g) -63.79 -66.68 -2.89 O2 + O[18O](g) -66.49 -69.38 -2.89 O[18O] Reaction step 94. @@ -51486,19 +51484,19 @@ Calcite 4.46e-02 R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil R(13C) CO2(aq) 1.10688e-02 -9.9647 permil - R(14C) CO2(aq) 7.95281e-14 6.7632 pmc + R(14C) CO2(aq) 7.95280e-14 6.7632 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(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11491e-02 -2.7846 permil - R(14C) CO3-2 8.06858e-14 6.8617 pmc + R(14C) CO3-2 8.06857e-14 6.8617 pmc R(13C) CH4(aq) 1.10688e-02 -9.9647 permil - R(14C) CH4(aq) 7.95281e-14 6.7632 pmc + R(14C) CH4(aq) 7.95280e-14 6.7632 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11872e-02 0.6265 permil - R(14C) Calcite 8.12387e-14 6.9087 pmc + R(14C) Calcite 8.12386e-14 6.9087 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51509,14 +51507,14 @@ 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 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 -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 -1.7097e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6857e-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 2.0428e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-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 @@ -51534,16 +51532,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.107 Adjusted to redox equilibrium + pe = -2.167 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.849e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51555,8 +51553,8 @@ 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) 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) 2.208e-18 - CH4 2.208e-18 2.212e-18 -17.656 -17.655 0.001 (0) +C(-4) 6.616e-18 + CH4 6.616e-18 6.627e-18 -17.179 -17.179 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) @@ -51585,13 +51583,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.448e-13 - H2 1.224e-13 1.226e-13 -12.912 -12.912 0.001 (0) +H(0) 3.220e-13 + H2 1.610e-13 1.613e-13 -12.793 -12.792 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.559 -66.559 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.958 -68.958 0.001 (0) -[13C](-4) 2.444e-20 - [13C]H4 2.444e-20 2.448e-20 -19.612 -19.611 0.001 (0) + O2 0.000e+00 0.000e+00 -66.798 -66.797 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.197 -69.196 0.001 (0) +[13C](-4) 7.323e-20 + [13C]H4 7.323e-20 7.335e-20 -19.135 -19.135 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) @@ -51610,8 +51608,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.756e-31 - [14C]H4 1.756e-31 1.759e-31 -30.755 -30.755 0.001 (0) +[14C](-4) 5.261e-31 + [14C]H4 5.261e-31 5.270e-31 -30.279 -30.278 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) @@ -51640,22 +51638,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.958 -68.958 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.959 -71.959 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.197 -69.196 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.198 -72.197 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) -16.75 -19.61 -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) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -27.89 -30.75 -2.86 [14C]H4 + [14C]H4(g) -27.42 -30.28 -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) -69.67 -71.96 -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] @@ -51669,14 +51667,14 @@ 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) -14.80 -17.66 -2.86 CH4 + CH4(g) -14.32 -17.18 -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) -9.76 -12.91 -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) -63.67 -66.56 -2.89 O2 - O[18O](g) -66.37 -69.26 -2.89 O[18O] + O2(g) -63.90 -66.80 -2.89 O2 + O[18O](g) -66.60 -69.50 -2.89 O[18O] Reaction step 95. @@ -51738,12 +51736,12 @@ Calcite 4.51e-02 R(18O) 1.99521e-03 -4.9831 permil R(13C) 1.11487e-02 -2.8142 permil - R(14C) 7.98871e-14 6.7938 pmc + R(14C) 7.98870e-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(13C) CO2(aq) 1.10690e-02 -9.9506 permil - R(14C) CO2(aq) 7.87469e-14 6.6968 pmc + R(14C) CO2(aq) 7.87468e-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 @@ -51752,10 +51750,10 @@ Calcite 4.51e-02 R(13C) CO3-2 1.11492e-02 -2.7705 permil R(14C) CO3-2 7.98932e-14 6.7943 pmc R(13C) CH4(aq) 1.10690e-02 -9.9506 permil - R(14C) CH4(aq) 7.87469e-14 6.6968 pmc + R(14C) CH4(aq) 7.87468e-14 6.6968 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 6.8409 pmc + R(14C) Calcite 8.04407e-14 6.8408 pmc --------------------------------Isotope Alphas--------------------------------- @@ -51766,14 +51764,14 @@ 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 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 -7.4385e-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 -1.6991e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6054e-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 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 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 @@ -51791,16 +51789,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.081 Adjusted to redox equilibrium + pe = -2.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.853e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -51812,8 +51810,8 @@ 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) 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) 1.374e-18 - CH4 1.374e-18 1.377e-18 -17.862 -17.861 0.001 (0) +C(-4) 5.636e-18 + CH4 5.636e-18 5.645e-18 -17.249 -17.248 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) @@ -51842,13 +51840,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.174e-13 - H2 1.087e-13 1.089e-13 -12.964 -12.963 0.001 (0) +H(0) 3.094e-13 + H2 1.547e-13 1.549e-13 -12.811 -12.810 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.456 -66.456 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.855 -68.855 0.001 (0) -[13C](-4) 1.521e-20 - [13C]H4 1.521e-20 1.524e-20 -19.818 -19.817 0.001 (0) + O2 0.000e+00 0.000e+00 -66.763 -66.762 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.162 -69.161 0.001 (0) +[13C](-4) 6.238e-20 + [13C]H4 6.238e-20 6.249e-20 -19.205 -19.204 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) @@ -51867,8 +51865,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.082e-31 - [14C]H4 1.082e-31 1.084e-31 -30.966 -30.965 0.001 (0) +[14C](-4) 4.438e-31 + [14C]H4 4.438e-31 4.445e-31 -30.353 -30.352 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) @@ -51897,22 +51895,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.855 -68.855 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.856 -71.856 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.162 -69.161 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.163 -72.162 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) -16.96 -19.82 -2.86 [13C]H4 + [13C]H4(g) -16.34 -19.20 -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) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -28.10 -30.96 -2.86 [14C]H4 + [14C]H4(g) -27.49 -30.35 -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) -69.57 -71.86 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -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] @@ -51926,14 +51924,14 @@ 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) -15.00 -17.86 -2.86 CH4 + CH4(g) -14.39 -17.25 -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) -9.81 -12.96 -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) -63.56 -66.46 -2.89 O2 - O[18O](g) -66.26 -69.16 -2.89 O[18O] + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] Reaction step 96. @@ -51995,7 +51993,7 @@ 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) 7.91099e-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 @@ -52004,15 +52002,15 @@ Calcite 4.56e-02 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- 7.93437e-14 6.7476 pmc + R(14C) HCO3- 7.93436e-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 7.91160e-14 6.7282 pmc R(13C) CH4(aq) 1.10691e-02 -9.9369 permil R(14C) CH4(aq) 7.79809e-14 6.6317 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11875e-02 0.6546 permil - R(14C) Calcite 7.96583e-14 6.7743 pmc + R(14C) Calcite 7.96582e-14 6.7743 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52023,14 +52021,14 @@ 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 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 -3.8858e-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 -1.5427e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7191e-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 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7653e-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 @@ -52048,16 +52046,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.088 Adjusted to redox equilibrium + pe = -2.153 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.862e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52069,8 +52067,8 @@ 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) 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) 1.557e-18 - CH4 1.557e-18 1.560e-18 -17.808 -17.807 0.001 (0) +C(-4) 5.148e-18 + CH4 5.148e-18 5.157e-18 -17.288 -17.288 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) @@ -52099,13 +52097,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.243e-13 - H2 1.122e-13 1.123e-13 -12.950 -12.949 0.001 (0) +H(0) 3.025e-13 + H2 1.512e-13 1.515e-13 -12.820 -12.820 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.484 -66.483 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.883 -68.882 0.001 (0) -[13C](-4) 1.724e-20 - [13C]H4 1.724e-20 1.726e-20 -19.764 -19.763 0.001 (0) + O2 0.000e+00 0.000e+00 -66.743 -66.742 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.142 -69.141 0.001 (0) +[13C](-4) 5.699e-20 + [13C]H4 5.699e-20 5.708e-20 -19.244 -19.244 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) @@ -52124,8 +52122,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.214e-31 - [14C]H4 1.214e-31 1.216e-31 -30.916 -30.915 0.001 (0) +[14C](-4) 4.015e-31 + [14C]H4 4.015e-31 4.021e-31 -30.396 -30.396 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) @@ -52154,22 +52152,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.883 -68.882 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.884 -71.883 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.142 -69.141 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.143 -72.143 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) -16.90 -19.76 -2.86 [13C]H4 + [13C]H4(g) -16.38 -19.24 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -28.05 -30.91 -2.86 [14C]H4 + [14C]H4(g) -27.54 -30.40 -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) -69.59 -71.88 -2.29 [18O]2 + [18O]2(g) -69.85 -72.14 -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] @@ -52183,14 +52181,14 @@ 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) -14.95 -17.81 -2.86 CH4 + CH4(g) -14.43 -17.29 -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) -9.80 -12.95 -3.15 H2 + H2(g) -9.67 -12.82 -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) -63.59 -66.48 -2.89 O2 - O[18O](g) -66.29 -69.18 -2.89 O[18O] + O2(g) -63.85 -66.74 -2.89 O2 + O[18O](g) -66.55 -69.44 -2.89 O[18O] Reaction step 97. @@ -52252,7 +52250,7 @@ Calcite 4.61e-02 R(18O) 1.99521e-03 -4.9828 permil R(13C) 1.11490e-02 -2.7867 permil - R(14C) 7.83480e-14 6.6629 pmc + R(14C) 7.83479e-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 @@ -52261,15 +52259,15 @@ Calcite 4.61e-02 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- 7.85794e-14 6.6826 pmc + R(14C) HCO3- 7.85793e-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 7.83540e-14 6.6634 pmc + R(14C) CO3-2 7.83539e-14 6.6634 pmc R(13C) CH4(aq) 1.10693e-02 -9.9234 permil R(14C) CH4(aq) 7.72297e-14 6.5678 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11877e-02 0.66825 permil - R(14C) Calcite 7.88910e-14 6.7091 pmc + R(14C) Calcite 7.88909e-14 6.709 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52280,14 +52278,14 @@ 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 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 -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 -1.7076e-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 13C CH4(aq)/CO2(aq) 1 1.4211e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 0 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 @@ -52305,16 +52303,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.088 Adjusted to redox equilibrium + pe = -2.153 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.850e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52326,8 +52324,8 @@ 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) 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) 1.546e-18 - CH4 1.546e-18 1.549e-18 -17.811 -17.810 0.001 (0) +C(-4) 5.148e-18 + CH4 5.148e-18 5.157e-18 -17.288 -17.288 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) @@ -52356,13 +52354,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.239e-13 - H2 1.120e-13 1.121e-13 -12.951 -12.950 0.001 (0) +H(0) 3.025e-13 + H2 1.512e-13 1.515e-13 -12.820 -12.820 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.482 -66.481 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.881 -68.880 0.001 (0) -[13C](-4) 1.712e-20 - [13C]H4 1.712e-20 1.715e-20 -19.767 -19.766 0.001 (0) + O2 0.000e+00 0.000e+00 -66.743 -66.742 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.142 -69.141 0.001 (0) +[13C](-4) 5.699e-20 + [13C]H4 5.699e-20 5.708e-20 -19.244 -19.244 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) @@ -52381,8 +52379,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.194e-31 - [14C]H4 1.194e-31 1.196e-31 -30.923 -30.922 0.001 (0) +[14C](-4) 3.976e-31 + [14C]H4 3.976e-31 3.983e-31 -30.401 -30.400 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) @@ -52411,22 +52409,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.881 -68.880 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.882 -71.881 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.142 -69.141 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.143 -72.143 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) -16.91 -19.77 -2.86 [13C]H4 + [13C]H4(g) -16.38 -19.24 -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) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -28.06 -30.92 -2.86 [14C]H4 + [14C]H4(g) -27.54 -30.40 -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) -69.59 -71.88 -2.29 [18O]2 + [18O]2(g) -69.85 -72.14 -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] @@ -52440,14 +52438,14 @@ 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) -14.95 -17.81 -2.86 CH4 + CH4(g) -14.43 -17.29 -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) -9.80 -12.95 -3.15 H2 + H2(g) -9.67 -12.82 -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) -63.59 -66.48 -2.89 O2 - O[18O](g) -66.29 -69.18 -2.89 O[18O] + O2(g) -63.85 -66.74 -2.89 O2 + O[18O](g) -66.55 -69.44 -2.89 O[18O] Reaction step 98. @@ -52509,21 +52507,21 @@ Calcite 4.66e-02 R(18O) 1.99521e-03 -4.9827 permil R(13C) 1.11492e-02 -2.7734 permil - R(14C) 7.76004e-14 6.5993 pmc + R(14C) 7.76003e-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(13C) CO2(aq) 1.10694e-02 -9.9101 permil - R(14C) CO2(aq) 7.64929e-14 6.5051 pmc + R(14C) CO2(aq) 7.64928e-14 6.5051 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- 7.78296e-14 6.6188 pmc + R(14C) HCO3- 7.78295e-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 7.76064e-14 6.5998 pmc + R(14C) CO3-2 7.76063e-14 6.5998 pmc R(13C) CH4(aq) 1.10694e-02 -9.9101 permil - R(14C) CH4(aq) 7.64929e-14 6.5051 pmc + R(14C) CH4(aq) 7.64928e-14 6.5051 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 @@ -52537,14 +52535,14 @@ 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 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 -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 -1.6426e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8175e-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 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 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 @@ -52562,16 +52560,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.017 Adjusted to redox equilibrium + pe = -2.103 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.843e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52583,8 +52581,8 @@ 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) 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) 4.182e-19 - CH4 4.182e-19 4.188e-19 -18.379 -18.378 0.001 (0) +C(-4) 2.040e-18 + CH4 2.040e-18 2.043e-18 -17.690 -17.690 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) @@ -52613,13 +52611,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.615e-13 - H2 8.074e-14 8.087e-14 -13.093 -13.092 0.001 (0) +H(0) 2.400e-13 + H2 1.200e-13 1.202e-13 -12.921 -12.920 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.198 -66.197 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.597 -68.596 0.001 (0) -[13C](-4) 4.629e-21 - [13C]H4 4.629e-21 4.636e-21 -20.335 -20.334 0.001 (0) + O2 0.000e+00 0.000e+00 -66.542 -66.541 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.941 -68.940 0.001 (0) +[13C](-4) 2.258e-20 + [13C]H4 2.258e-20 2.262e-20 -19.646 -19.646 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) @@ -52638,8 +52636,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.199e-32 - [14C]H4 3.199e-32 3.204e-32 -31.495 -31.494 0.001 (0) +[14C](-4) 1.561e-31 + [14C]H4 1.561e-31 1.563e-31 -30.807 -30.806 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) @@ -52668,22 +52666,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.597 -68.596 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.598 -71.597 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.941 -68.940 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.942 -71.942 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) -17.47 -20.33 -2.86 [13C]H4 + [13C]H4(g) -16.79 -19.65 -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) -28.63 -31.49 -2.86 [14C]H4 + [14C]H4(g) -27.95 -30.81 -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) -69.31 -71.60 -2.29 [18O]2 + [18O]2(g) -69.65 -71.94 -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] @@ -52697,14 +52695,14 @@ 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) -15.52 -18.38 -2.86 CH4 + CH4(g) -14.83 -17.69 -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) -9.94 -13.09 -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) -63.30 -66.20 -2.89 O2 - O[18O](g) -66.00 -68.90 -2.89 O[18O] + O2(g) -63.65 -66.54 -2.89 O2 + O[18O](g) -66.35 -69.24 -2.89 O[18O] Reaction step 99. @@ -52766,7 +52764,7 @@ Calcite 4.71e-02 R(18O) 1.99521e-03 -4.9825 permil R(13C) 1.11493e-02 -2.7603 permil - R(14C) 7.68670e-14 6.5369 pmc + R(14C) 7.68669e-14 6.5369 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 @@ -52775,7 +52773,7 @@ Calcite 4.71e-02 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- 7.70941e-14 6.5562 pmc + R(14C) HCO3- 7.70940e-14 6.5562 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 @@ -52794,14 +52792,14 @@ 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 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 -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 -1.6837e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6532e-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 1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 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 @@ -52819,16 +52817,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.072 Adjusted to redox equilibrium + pe = -2.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.825e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -52840,8 +52838,8 @@ 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) 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) 1.159e-18 - CH4 1.159e-18 1.161e-18 -17.936 -17.935 0.001 (0) +C(-4) 4.178e-18 + CH4 4.178e-18 4.185e-18 -17.379 -17.378 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) @@ -52870,13 +52868,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 2.083e-13 - H2 1.042e-13 1.043e-13 -12.982 -12.982 0.001 (0) +H(0) 2.871e-13 + H2 1.435e-13 1.438e-13 -12.843 -12.842 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.419 -66.419 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.818 -68.818 0.001 (0) -[13C](-4) 1.283e-20 - [13C]H4 1.283e-20 1.285e-20 -19.892 -19.891 0.001 (0) + O2 0.000e+00 0.000e+00 -66.698 -66.697 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.097 -69.096 0.001 (0) +[13C](-4) 4.625e-20 + [13C]H4 4.625e-20 4.633e-20 -19.335 -19.334 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) @@ -52895,8 +52893,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.782e-32 - [14C]H4 8.782e-32 8.796e-32 -31.056 -31.056 0.001 (0) +[14C](-4) 3.166e-31 + [14C]H4 3.166e-31 3.171e-31 -30.500 -30.499 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) @@ -52925,22 +52923,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.818 -68.818 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.819 -71.819 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.097 -69.096 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.098 -72.097 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) -17.03 -19.89 -2.86 [13C]H4 + [13C]H4(g) -16.47 -19.33 -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) -28.20 -31.06 -2.86 [14C]H4 + [14C]H4(g) -27.64 -30.50 -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) -69.53 -71.82 -2.29 [18O]2 + [18O]2(g) -69.81 -72.10 -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] @@ -52954,14 +52952,14 @@ 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) -15.08 -17.94 -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) -9.83 -12.98 -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) -63.53 -66.42 -2.89 O2 - O[18O](g) -66.23 -69.12 -2.89 O[18O] + O2(g) -63.80 -66.70 -2.89 O2 + O[18O](g) -66.50 -69.40 -2.89 O[18O] Reaction step 100. @@ -53032,15 +53030,15 @@ Calcite 4.76e-02 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- 7.63723e-14 6.4949 pmc + R(14C) HCO3- 7.63722e-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 7.61532e-14 6.4762 pmc + R(14C) CO3-2 7.61531e-14 6.4762 pmc R(13C) CH4(aq) 1.10697e-02 -9.8844 permil R(14C) CH4(aq) 7.50605e-14 6.3833 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11881e-02 0.70766 permil - R(14C) Calcite 7.66751e-14 6.5206 pmc + R(14C) Calcite 7.66750e-14 6.5206 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53051,14 +53049,14 @@ 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 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 -2.2204e-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 -1.6233e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6552e-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 -6.8834e-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 @@ -53076,16 +53074,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.983 Adjusted to redox equilibrium + pe = -2.081 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength = 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 (deg C) = 25.00 - Electrical balance (eq) = 1.805e-12 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Electrical balance (eq) = -5.799e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -53097,8 +53095,8 @@ 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) 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) 2.268e-19 - CH4 2.268e-19 2.272e-19 -18.644 -18.644 0.001 (0) +C(-4) 1.377e-18 + CH4 1.377e-18 1.379e-18 -17.861 -17.860 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) @@ -53127,13 +53125,13 @@ Ca 2.451e-03 CaHC[18O]O2+ 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) 1.386e-13 - H2 6.928e-14 6.940e-14 -13.159 -13.159 0.001 (0) +H(0) 2.175e-13 + H2 1.088e-13 1.089e-13 -12.964 -12.963 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.065 -66.064 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.464 -68.463 0.001 (0) -[13C](-4) 2.510e-21 - [13C]H4 2.510e-21 2.515e-21 -20.600 -20.600 0.001 (0) + O2 0.000e+00 0.000e+00 -66.457 -66.456 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.856 -68.855 0.001 (0) +[13C](-4) 1.524e-20 + [13C]H4 1.524e-20 1.527e-20 -19.817 -19.816 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) @@ -53152,8 +53150,8 @@ O(0) 0.000e+00 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) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.702e-32 - [14C]H4 1.702e-32 1.705e-32 -31.769 -31.768 0.001 (0) +[14C](-4) 1.033e-31 + [14C]H4 1.033e-31 1.035e-31 -30.986 -30.985 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) @@ -53182,22 +53180,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-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 -68.464 -68.463 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.465 -71.464 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.856 -68.855 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.857 -71.856 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) -17.74 -20.60 -2.86 [13C]H4 + [13C]H4(g) -16.96 -19.82 -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) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 + [14C]H4(g) -28.13 -30.99 -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) -69.17 -71.46 -2.29 [18O]2 + [18O]2(g) -69.57 -71.86 -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] @@ -53211,14 +53209,14 @@ 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) -15.00 -17.86 -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) -9.81 -12.96 -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 -68.76 -2.89 O[18O] + O2(g) -63.56 -66.46 -2.89 O2 + O[18O](g) -66.26 -69.16 -2.89 O[18O] ------------------ @@ -53230,6 +53228,6 @@ Reading input data for simulation 114. -------------------------------------- ------------------------------- -End of Run after 33.39 Seconds. +End of Run after 33.84 Seconds. ------------------------------- diff --git a/ex21.out b/ex21.out index 255b99bb..28698d0c 100644 --- a/ex21.out +++ b/ex21.out @@ -111,11 +111,11 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.191e-10 + Total alkalinity (eq/kg) = 1.451e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.191e-10 + Electrical balance (eq) = -1.451e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 @@ -126,15 +126,16 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.039e-07 1.002e-07 -6.983 -6.999 -0.016 -4.08 + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Cl 1.000e-03 - Cl- 1.000e-03 9.648e-04 -3.000 -3.016 -0.016 18.06 + Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07 H(0) 1.416e-25 H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 Na 1.000e-03 - Na+ 1.000e-03 9.651e-04 -3.000 -3.015 -0.015 -1.20 + Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.39 + NaOH 9.767e-21 9.769e-21 -20.010 -20.010 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 @@ -144,7 +145,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.03 1.58 NaCl + Halite -7.60 -6.03 1.57 NaCl O2(g) -39.19 -42.08 -2.89 O2 @@ -430,14 +431,14 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (uS/cm, 23 oC) = 29745 - Density (g/cm3) = 1.01166 + Specific Conductance (uS/cm, 23 oC) = 29877 + Density (g/cm3) = 1.01169 Volume (L) = 0.20165 Activity of water = 0.990 - Ionic strength = 3.658e-01 + Ionic strength = 3.657e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.785e-04 - Total CO2 (mol/kg) = 4.785e-04 + Total carbon (mol/kg) = 4.793e-04 + Total CO2 (mol/kg) = 4.793e-04 Temperature (deg C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 @@ -450,82 +451,84 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.132e-07 3.380e-07 -6.290 -6.471 -0.181 -3.05 + OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 -C(4) 4.785e-04 - HCO3- 3.600e-04 2.558e-04 -3.444 -3.592 -0.148 25.80 - NaHCO3 4.493e-05 4.888e-05 -4.347 -4.311 0.037 28.81 - CaHCO3+ 2.881e-05 2.086e-05 -4.540 -4.681 -0.140 10.13 - MgHCO3+ 2.033e-05 1.370e-05 -4.692 -4.863 -0.171 5.95 - CO2 1.377e-05 1.498e-05 -4.861 -4.825 0.037 30.80 - CaCO3 4.491e-06 4.885e-06 -5.348 -5.311 0.037 -14.61 - NaCO3- 1.852e-06 1.316e-06 -5.732 -5.881 -0.148 -0.58 - MgCO3 1.800e-06 1.958e-06 -5.745 -5.708 0.037 -17.09 - CO3-2 1.797e-06 4.583e-07 -5.745 -6.339 -0.594 -1.87 - SrHCO3+ 6.588e-07 4.681e-07 -6.181 -6.330 -0.148 (0) - SrCO3 3.247e-08 3.533e-08 -7.488 -7.452 0.037 -14.14 +C(4) 4.793e-04 + HCO3- 3.229e-04 2.295e-04 -3.491 -3.639 -0.148 26.37 + NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 + CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 + MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 + CO2 1.235e-05 1.343e-05 -4.908 -4.872 0.037 30.80 + CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 + MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 + CO3-2 1.612e-06 4.110e-07 -5.793 -6.386 -0.593 -1.89 + SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) + NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 + SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 Ca 2.580e-02 - Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -16.65 - CaSO4 1.994e-03 2.169e-03 -2.700 -2.664 0.037 7.42 - CaHCO3+ 2.881e-05 2.086e-05 -4.540 -4.681 -0.140 10.13 - CaCO3 4.491e-06 4.885e-06 -5.348 -5.311 0.037 -14.61 - CaOH+ 5.959e-08 4.314e-08 -7.225 -7.365 -0.140 (0) - CaHSO4+ 4.759e-10 3.481e-10 -9.322 -9.458 -0.136 (0) + Ca+2 2.378e-02 6.598e-03 -1.624 -2.181 -0.557 -17.02 + CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 + CaHCO3+ 2.585e-05 1.871e-05 -4.588 -4.728 -0.140 9.84 + CaCO3 4.029e-06 4.383e-06 -5.395 -5.358 0.037 -14.61 + CaOH+ 5.899e-08 4.315e-08 -7.229 -7.365 -0.136 (0) + CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0) Cl 3.000e-01 - Cl- 3.000e-01 2.001e-01 -0.523 -0.699 -0.176 18.52 + Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.44 - KSO4- 1.902e-05 1.351e-05 -4.721 -4.869 -0.148 (0) + K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40 + KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0) Mg 1.690e-02 - Mg+2 1.510e-02 4.617e-03 -1.821 -2.336 -0.515 -20.58 - MgSO4 1.773e-03 1.929e-03 -2.751 -2.715 0.037 5.76 - MgHCO3+ 2.033e-05 1.370e-05 -4.692 -4.863 -0.171 5.95 - MgCO3 1.800e-06 1.958e-06 -5.745 -5.708 0.037 -17.09 - MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) + Mg+2 1.511e-02 4.618e-03 -1.821 -2.336 -0.515 -20.64 + MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 + MgHCO3+ 1.824e-05 1.230e-05 -4.739 -4.910 -0.171 5.70 + MgCO3 1.615e-06 1.757e-06 -5.792 -5.755 0.037 -17.09 + MgOH+ 7.505e-07 5.510e-07 -6.125 -6.259 -0.134 (0) Na 2.400e-01 - Na+ 2.377e-01 1.707e-01 -0.624 -0.768 -0.144 -0.82 - NaSO4- 2.231e-03 1.585e-03 -2.652 -2.800 -0.148 29.59 - NaHCO3 4.493e-05 4.888e-05 -4.347 -4.311 0.037 28.81 - NaCO3- 1.852e-06 1.316e-06 -5.732 -5.881 -0.148 -0.58 + Na+ 2.377e-01 1.722e-01 -0.624 -0.764 -0.140 -0.90 + NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10 + NaHCO3 9.167e-05 9.972e-05 -4.038 -4.001 0.037 19.41 + NaCO3- 4.415e-07 3.137e-07 -6.355 -6.503 -0.148 0.60 + NaOH 5.413e-18 5.889e-18 -17.267 -17.230 0.037 (0) O(0) 2.437e-04 O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 S(6) 1.410e-02 - SO4-2 8.041e-03 1.877e-03 -2.095 -2.726 -0.632 13.40 - NaSO4- 2.231e-03 1.585e-03 -2.652 -2.800 -0.148 29.59 - CaSO4 1.994e-03 2.169e-03 -2.700 -2.664 0.037 7.42 - MgSO4 1.773e-03 1.929e-03 -2.751 -2.715 0.037 5.76 - SrSO4 4.209e-05 4.579e-05 -4.376 -4.339 0.037 24.16 - KSO4- 1.902e-05 1.351e-05 -4.721 -4.869 -0.148 (0) - HSO4- 6.381e-09 4.390e-09 -8.195 -8.358 -0.162 35.56 - CaHSO4+ 4.759e-10 3.481e-10 -9.322 -9.458 -0.136 (0) + SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 15.89 + NaSO4- 2.248e-03 1.597e-03 -2.648 -2.797 -0.148 21.10 + CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 + MgSO4 1.771e-03 1.927e-03 -2.752 -2.715 0.037 5.76 + SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16 + KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 (0) + HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64 + CaHSO4+ 4.754e-10 3.477e-10 -9.323 -9.459 -0.136 (0) Sr 5.050e-04 - Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -17.72 - SrSO4 4.209e-05 4.579e-05 -4.376 -4.339 0.037 24.16 - SrHCO3+ 6.588e-07 4.681e-07 -6.181 -6.330 -0.148 (0) - SrCO3 3.247e-08 3.533e-08 -7.488 -7.452 0.037 -14.14 - SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) + Sr+2 4.623e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 + SrSO4 4.204e-05 4.573e-05 -4.376 -4.340 0.037 24.16 + SrHCO3+ 5.910e-07 4.200e-07 -6.228 -6.377 -0.148 (0) + SrCO3 2.913e-08 3.169e-08 -7.536 -7.499 0.037 -14.14 + SrOH+ 3.694e-10 2.590e-10 -9.432 -9.587 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(296 K, 1 atm) - Anhydrite -0.69 -4.91 -4.22 CaSO4 - Aragonite -0.20 -8.52 -8.32 CaCO3 - Calcite -0.05 -8.52 -8.47 CaCO3 + Anhydrite -0.65 -4.91 -4.26 CaSO4 + Aragonite -0.24 -8.57 -8.32 CaCO3 + Calcite -0.10 -8.57 -8.47 CaCO3 Celestite 0.03 -6.62 -6.65 SrSO4 - CO2(g) -3.39 -4.82 -1.44 CO2 - Dolomite -0.15 -17.19 -17.04 CaMg(CO3)2 + CO2(g) -3.43 -4.87 -1.44 CO2 + Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O - Halite -3.04 -1.47 1.58 NaCl + Halite -3.03 -1.46 1.57 NaCl O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000. - Strontianite -0.96 -10.23 -9.27 SrCO3 + Strontianite -1.01 -10.28 -9.27 SrCO3 + Sylvite -4.55 -3.67 0.88 KCl ------------------ @@ -911,6 +914,18 @@ WARNING: No dispersivities were read; disp = 0 assumed. 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None END +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-16 ... + TRANSPORT shifts 0 punch_frequency 2 @@ -952,6 +967,6 @@ WARNING: No dispersivities were read; disp = 0 assumed. END END ------------------------------- -End of Run after 28.75 Seconds. +End of Run after 29.73 Seconds. ------------------------------- diff --git a/ex22.out b/ex22.out index 8a38fa2d..5feb649b 100644 --- a/ex22.out +++ b/ex22.out @@ -75,14 +75,14 @@ Initial solution 1. Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.002e-07 + Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -92,7 +92,7 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 @@ -140,7 +140,7 @@ Reaction 1. Total pressure: 0.03 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 7.78e+02 liters/mole - P * Vm / RT: 0.99952 (Compressibility Factor Z) + P * Vm / RT: 0.99951 (Compressibility Factor Z) Moles in gas ---------------------------------- @@ -158,21 +158,21 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = -1.262 Adjusted to redox equilibrium + pe = 10.804 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99700 Volume (L) = 1.00299 Activity of water = 1.000 - Ionic strength = 1.001e-07 + Ionic strength = 1.006e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Pressure (atm) = 0.03 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 - Iterations = 15 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 13 Total H = 1.110099e+02 Total O = 5.550493e+01 @@ -181,21 +181,21 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -H(0) 4.725e-15 - H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.61 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.127 -63.127 0.000 30.40 +H(0) 3.486e-39 + H2 1.743e-39 1.743e-39 -38.759 -38.759 0.000 28.61 +O(0) 2.744e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 0 atm) - H2(g) -11.53 -14.63 -3.10 H2 + H2(g) -35.66 -38.76 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. - O2(g) -60.23 -63.13 -2.89 O2 + O2(g) -11.97 -14.86 -2.89 O2 Reaction step 2. @@ -241,20 +241,20 @@ H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04 ----------------------------Description of solution---------------------------- pH = 3.365 Charge balance - pe = 2.370 Adjusted to redox equilibrium + pe = 2.241 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 171 Density (g/cm3) = 1.00328 Volume (L) = 1.03541 Activity of water = 0.993 Ionic strength = 4.420e-04 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.202e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 4.175e-01 Temperature (deg C) = 25.00 Pressure (atm) = 13.20 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 37 Total H = 1.110093e+02 Total O = 5.633966e+01 @@ -264,28 +264,28 @@ H2O(g) -1.45 3.584e-02 0.878 1.285e-03 1.586e-03 3.006e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.420e-04 4.319e-04 -3.355 -3.365 -0.010 0.00 - OH- 2.387e-11 2.330e-11 -10.622 -10.633 -0.010 -4.04 + OH- 2.410e-11 2.353e-11 -10.618 -10.628 -0.010 -4.07 H2O 5.551e+01 9.929e-01 1.744 -0.003 0.000 18.06 -C(-4) 1.358e-22 - CH4 1.358e-22 1.359e-22 -21.867 -21.867 0.000 32.22 +C(-4) 1.448e-21 + CH4 1.448e-21 1.448e-21 -20.839 -20.839 0.000 32.22 C(4) 4.175e-01 CO2 4.171e-01 4.171e-01 -0.380 -0.380 0.000 30.29 - HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.62 - CO3-2 5.229e-11 4.754e-11 -10.282 -10.323 -0.041 -3.93 -H(0) 4.742e-15 - H2 2.371e-15 2.371e-15 -14.625 -14.625 0.000 28.60 + HCO3- 4.420e-04 4.316e-04 -3.355 -3.365 -0.010 24.59 + CO3-2 5.230e-11 4.755e-11 -10.282 -10.323 -0.041 -4.31 +H(0) 8.568e-15 + H2 4.284e-15 4.284e-15 -14.368 -14.368 0.000 28.60 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.147 -63.147 0.000 30.38 + O2 0.000e+00 0.000e+00 -63.661 -63.661 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 13 atm) - CH4(g) -19.04 -21.87 -2.83 CH4 + CH4(g) -18.01 -20.84 -2.83 CH4 CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. - H2(g) -11.52 -14.63 -3.10 H2 + H2(g) -11.27 -14.37 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. - O2(g) -60.25 -63.15 -2.90 O2 + O2(g) -60.76 -63.66 -2.90 O2 Reaction step 3. @@ -331,20 +331,20 @@ H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 2.303 Adjusted to redox equilibrium + pe = 14.574 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 231 Density (g/cm3) = 1.00822 Volume (L) = 1.06085 Activity of water = 0.987 Ionic strength = 5.959e-04 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.200e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.483e-01 Temperature (deg C) = 25.00 Pressure (atm) = 25.88 - Electrical balance (eq) = -2.200e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 39 Total H = 1.110084e+02 Total O = 5.700075e+01 @@ -354,28 +354,28 @@ H2O(g) -1.38 4.126e-02 0.766 1.586e-03 1.999e-03 4.132e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.959e-04 5.802e-04 -3.225 -3.236 -0.012 0.00 - OH- 1.793e-11 1.744e-11 -10.746 -10.758 -0.012 -3.99 + OH- 1.811e-11 1.761e-11 -10.742 -10.754 -0.012 -4.02 H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05 -C(-4) 8.700e-21 - CH4 8.700e-21 8.701e-21 -20.060 -20.060 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.222 -118.222 0.000 32.22 C(4) 7.483e-01 CO2 7.477e-01 7.478e-01 -0.126 -0.126 0.000 30.32 - HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.66 - CO3-2 5.384e-11 4.824e-11 -10.269 -10.317 -0.048 -3.83 -H(0) 1.145e-14 - H2 5.723e-15 5.723e-15 -14.242 -14.242 0.000 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.929 -63.929 0.000 30.36 + HCO3- 5.959e-04 5.798e-04 -3.225 -3.237 -0.012 24.61 + CO3-2 5.385e-11 4.825e-11 -10.269 -10.316 -0.048 -4.19 +H(0) 3.298e-39 + H2 1.649e-39 1.649e-39 -38.783 -38.783 0.000 28.59 +O(0) 2.834e-15 + O2 1.417e-15 1.417e-15 -14.849 -14.849 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 26 atm) - CH4(g) -17.24 -20.06 -2.82 CH4 + CH4(g) -115.40 -118.22 -2.82 CH4 CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. - H2(g) -11.14 -14.24 -3.10 H2 + H2(g) -35.68 -38.78 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. - O2(g) -61.02 -63.93 -2.91 O2 + O2(g) -11.94 -14.85 -2.91 O2 Reaction step 4. @@ -421,20 +421,20 @@ H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04 ----------------------------Description of solution---------------------------- pH = 3.173 Charge balance - pe = 2.146 Adjusted to redox equilibrium + pe = 14.687 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 267 Density (g/cm3) = 1.01190 Volume (L) = 1.07950 Activity of water = 0.983 - Ionic strength = 6.903e-04 + Ionic strength = 6.904e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.199e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 9.933e-01 Temperature (deg C) = 25.00 Pressure (atm) = 37.42 - Electrical balance (eq) = -2.199e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 24 Total H = 1.110073e+02 Total O = 5.749019e+01 @@ -443,29 +443,29 @@ H2O(g) -1.32 4.771e-02 0.665 1.999e-03 2.562e-03 5.627e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.903e-04 6.709e-04 -3.161 -3.173 -0.012 0.00 - OH- 1.564e-11 1.518e-11 -10.806 -10.819 -0.013 -3.95 + H+ 6.904e-04 6.709e-04 -3.161 -3.173 -0.012 0.00 + OH- 1.579e-11 1.533e-11 -10.802 -10.815 -0.013 -3.98 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.04 -C(-4) 6.675e-19 - CH4 6.675e-19 6.676e-19 -18.176 -18.175 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.507 -118.507 0.000 32.22 C(4) 9.933e-01 CO2 9.926e-01 9.928e-01 -0.003 -0.003 0.000 30.34 - HCO3- 6.903e-04 6.703e-04 -3.161 -3.174 -0.013 24.70 - CO3-2 5.499e-11 4.888e-11 -10.260 -10.311 -0.051 -3.73 -H(0) 3.121e-14 - H2 1.560e-14 1.561e-14 -13.807 -13.807 0.000 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.815 -64.815 0.000 30.35 + HCO3- 6.904e-04 6.703e-04 -3.161 -3.174 -0.013 24.62 + CO3-2 5.501e-11 4.890e-11 -10.260 -10.311 -0.051 -4.09 +H(0) 2.579e-39 + H2 1.290e-39 1.290e-39 -38.890 -38.890 0.000 28.59 +O(0) 4.487e-15 + O2 2.243e-15 2.244e-15 -14.649 -14.649 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 37 atm) - CH4(g) -15.37 -18.18 -2.81 CH4 + CH4(g) -115.70 -118.51 -2.81 CH4 CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. - H2(g) -10.71 -13.81 -3.10 H2 + H2(g) -35.79 -38.89 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. - O2(g) -61.90 -64.81 -2.92 O2 + O2(g) -11.73 -14.65 -2.92 O2 Reaction step 5. @@ -511,20 +511,20 @@ H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04 ----------------------------Description of solution---------------------------- pH = 3.138 Charge balance - pe = 2.208 Adjusted to redox equilibrium + pe = 14.784 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 290 Density (g/cm3) = 1.01446 Volume (L) = 1.09217 Activity of water = 0.980 Ionic strength = 7.498e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.198e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.161e+00 Temperature (deg C) = 25.00 Pressure (atm) = 47.24 - Electrical balance (eq) = -2.197e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 22 Total H = 1.110058e+02 Total O = 5.782562e+01 @@ -533,29 +533,29 @@ H2O(g) -1.26 5.512e-02 0.578 2.562e-03 3.316e-03 7.541e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.498e-04 7.278e-04 -3.125 -3.138 -0.013 0.00 - OH- 1.451e-11 1.407e-11 -10.838 -10.852 -0.014 -3.91 + H+ 7.498e-04 7.279e-04 -3.125 -3.138 -0.013 0.00 + OH- 1.466e-11 1.421e-11 -10.834 -10.847 -0.014 -3.94 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.03 -C(-4) 4.752e-19 - CH4 4.752e-19 4.753e-19 -18.323 -18.323 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.936 -118.936 0.000 32.22 C(4) 1.161e+00 CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 30.37 - HCO3- 7.498e-04 7.272e-04 -3.125 -3.138 -0.013 24.73 - CO3-2 5.587e-11 4.944e-11 -10.253 -10.306 -0.053 -3.66 -H(0) 2.732e-14 - H2 1.366e-14 1.366e-14 -13.865 -13.865 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.711 -64.710 0.000 30.33 + HCO3- 7.498e-04 7.273e-04 -3.125 -3.138 -0.013 24.63 + CO3-2 5.590e-11 4.946e-11 -10.253 -10.306 -0.053 -4.01 +H(0) 1.920e-39 + H2 9.599e-40 9.601e-40 -39.018 -39.018 0.000 28.58 +O(0) 7.885e-15 + O2 3.942e-15 3.943e-15 -14.404 -14.404 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 47 atm) - CH4(g) -15.53 -18.32 -2.80 CH4 + CH4(g) -116.14 -118.94 -2.80 CH4 CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. - H2(g) -10.76 -13.86 -3.10 H2 + H2(g) -35.92 -39.02 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. - O2(g) -61.79 -64.71 -2.92 O2 + O2(g) -11.48 -14.40 -2.92 O2 Reaction step 6. @@ -601,20 +601,20 @@ H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance - pe = 2.317 Adjusted to redox equilibrium + pe = 14.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 304 Density (g/cm3) = 1.01613 Volume (L) = 1.10006 Activity of water = 0.978 - Ionic strength = 7.859e-04 + Ionic strength = 7.860e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.267e+00 Temperature (deg C) = 25.00 Pressure (atm) = 54.92 - Electrical balance (eq) = -2.197e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 26 Total H = 1.110038e+02 Total O = 5.803643e+01 @@ -623,29 +623,29 @@ H2O(g) -1.20 6.324e-02 0.506 3.316e-03 4.304e-03 9.878e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.859e-04 7.625e-04 -3.105 -3.118 -0.013 0.00 - OH- 1.393e-11 1.350e-11 -10.856 -10.870 -0.014 -3.89 + H+ 7.860e-04 7.626e-04 -3.105 -3.118 -0.013 0.00 + OH- 1.407e-11 1.363e-11 -10.852 -10.865 -0.014 -3.91 H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.03 -C(-4) 9.956e-20 - CH4 9.956e-20 9.957e-20 -19.002 -19.002 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.085 -120.085 0.000 32.22 C(4) 1.267e+00 CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 30.38 - HCO3- 7.859e-04 7.617e-04 -3.105 -3.118 -0.014 24.76 - CO3-2 5.652e-11 4.987e-11 -10.248 -10.302 -0.054 -3.60 -H(0) 1.796e-14 - H2 8.978e-15 8.980e-15 -14.047 -14.047 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.355 -64.355 0.000 30.32 + HCO3- 7.860e-04 7.618e-04 -3.105 -3.118 -0.014 24.64 + CO3-2 5.655e-11 4.990e-11 -10.248 -10.302 -0.054 -3.94 +H(0) 9.627e-40 + H2 4.814e-40 4.815e-40 -39.318 -39.317 0.000 28.58 +O(0) 3.074e-14 + O2 1.537e-14 1.537e-14 -13.813 -13.813 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 55 atm) - CH4(g) -16.21 -19.00 -2.79 CH4 + CH4(g) -117.30 -120.08 -2.79 CH4 CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. - H2(g) -10.95 -14.05 -3.10 H2 + H2(g) -36.22 -39.32 -3.10 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. - O2(g) -61.43 -64.35 -2.93 O2 + O2(g) -10.89 -13.81 -2.93 O2 Reaction step 7. @@ -691,20 +691,20 @@ H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance - pe = 14.652 Adjusted to redox equilibrium + pe = 14.926 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 311 Density (g/cm3) = 1.01711 Volume (L) = 1.10449 Activity of water = 0.977 - Ionic strength = 8.064e-04 + Ionic strength = 8.065e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.328e+00 Temperature (deg C) = 25.00 Pressure (atm) = 60.33 - Electrical balance (eq) = -2.197e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 34 Total H = 1.110013e+02 Total O = 5.815578e+01 @@ -713,29 +713,29 @@ H2O(g) -1.14 7.177e-02 0.447 4.304e-03 5.566e-03 1.262e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.064e-04 7.820e-04 -3.093 -3.107 -0.013 0.00 - OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87 + H+ 8.065e-04 7.822e-04 -3.093 -3.107 -0.013 0.00 + OH- 1.378e-11 1.334e-11 -10.861 -10.875 -0.014 -3.89 H2O 5.551e+01 9.774e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -117.575 -117.575 0.000 32.22 + CH4 0.000e+00 0.000e+00 -119.772 -119.772 0.000 32.22 C(4) 1.328e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 30.40 - HCO3- 8.064e-04 7.813e-04 -3.093 -3.107 -0.014 24.78 - CO3-2 5.696e-11 5.018e-11 -10.244 -10.299 -0.055 -3.56 -H(0) 4.017e-39 - H2 2.009e-39 2.009e-39 -38.697 -38.697 0.000 28.58 -O(0) 1.742e-15 - O2 8.709e-16 8.710e-16 -15.060 -15.060 0.000 30.31 + HCO3- 8.065e-04 7.814e-04 -3.093 -3.107 -0.014 24.65 + CO3-2 5.699e-11 5.021e-11 -10.244 -10.299 -0.055 -3.90 +H(0) 1.134e-39 + H2 5.670e-40 5.671e-40 -39.246 -39.246 0.000 28.58 +O(0) 2.186e-14 + O2 1.093e-14 1.093e-14 -13.961 -13.961 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 60 atm) - CH4(g) -114.79 -117.57 -2.78 CH4 + CH4(g) -116.99 -119.77 -2.78 CH4 CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. - H2(g) -35.60 -38.70 -3.10 H2 + H2(g) -36.15 -39.25 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. - O2(g) -12.13 -15.06 -2.93 O2 + O2(g) -11.03 -13.96 -2.93 O2 Reaction step 8. @@ -781,20 +781,20 @@ H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance - pe = 14.409 Adjusted to redox equilibrium + pe = 14.902 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 315 Density (g/cm3) = 1.01762 Volume (L) = 1.10663 Activity of water = 0.977 - Ionic strength = 8.166e-04 + Ionic strength = 8.167e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.357e+00 Temperature (deg C) = 25.00 Pressure (atm) = 63.59 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 41 Total H = 1.109982e+02 Total O = 5.821352e+01 @@ -803,29 +803,29 @@ H2O(g) -1.10 8.034e-02 0.400 5.566e-03 7.138e-03 1.572e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.166e-04 7.918e-04 -3.088 -3.101 -0.013 0.00 - OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85 + H+ 8.167e-04 7.919e-04 -3.088 -3.101 -0.013 0.00 + OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.88 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 -115.581 -115.581 0.000 32.22 + CH4 0.000e+00 0.000e+00 -119.523 -119.523 0.000 32.22 C(4) 1.357e+00 CO2 1.357e+00 1.357e+00 0.132 0.133 0.000 30.40 - HCO3- 8.166e-04 7.910e-04 -3.088 -3.102 -0.014 24.79 - CO3-2 5.721e-11 5.037e-11 -10.243 -10.298 -0.055 -3.54 -H(0) 1.255e-38 - H2 6.277e-39 6.278e-39 -38.202 -38.202 0.000 28.58 -O(0) 1.770e-16 - O2 8.848e-17 8.850e-17 -16.053 -16.053 0.000 30.31 + HCO3- 8.167e-04 7.911e-04 -3.088 -3.102 -0.014 24.65 + CO3-2 5.724e-11 5.040e-11 -10.242 -10.298 -0.055 -3.87 +H(0) 1.298e-39 + H2 6.490e-40 6.491e-40 -39.188 -39.188 0.000 28.58 +O(0) 1.656e-14 + O2 8.278e-15 8.279e-15 -14.082 -14.082 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 64 atm) - CH4(g) -112.80 -115.58 -2.78 CH4 + CH4(g) -116.74 -119.52 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. - H2(g) -35.10 -38.20 -3.10 H2 + H2(g) -36.09 -39.19 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. - O2(g) -13.12 -16.05 -2.93 O2 + O2(g) -11.15 -14.08 -2.93 O2 Reaction step 9. @@ -871,20 +871,20 @@ H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance - pe = 14.843 Adjusted to redox equilibrium + pe = 14.800 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01781 Volume (L) = 1.10736 Activity of water = 0.977 - Ionic strength = 8.203e-04 + Ionic strength = 8.205e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.368e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.01 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 46 Total H = 1.109943e+02 Total O = 5.823291e+01 @@ -893,29 +893,29 @@ H2O(g) -1.05 8.863e-02 0.363 7.138e-03 9.055e-03 1.917e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.203e-04 7.954e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 + H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.039 -119.039 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.693 -118.693 0.000 32.22 C(4) 1.368e+00 CO2 1.367e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.203e-04 7.946e-04 -3.086 -3.100 -0.014 24.79 - CO3-2 5.732e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 1.709e-39 - H2 8.545e-40 8.546e-40 -39.068 -39.068 0.000 28.58 -O(0) 9.517e-15 - O2 4.759e-15 4.760e-15 -14.323 -14.322 0.000 30.31 + HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.65 + CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 2.087e-39 + H2 1.043e-39 1.043e-39 -38.982 -38.982 0.000 28.58 +O(0) 6.384e-15 + O2 3.192e-15 3.193e-15 -14.496 -14.496 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -116.26 -119.04 -2.78 CH4 + CH4(g) -115.92 -118.69 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. - H2(g) -35.97 -39.07 -3.10 H2 + H2(g) -35.88 -38.98 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. - O2(g) -11.39 -14.32 -2.93 O2 + O2(g) -11.56 -14.50 -2.93 O2 Reaction step 10. @@ -961,20 +961,20 @@ H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance - pe = 14.839 Adjusted to redox equilibrium + pe = 14.829 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Volume (L) = 1.10737 Activity of water = 0.977 - Ionic strength = 8.207e-04 + Ionic strength = 8.208e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.369e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.15 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 50 Total H = 1.109898e+02 Total O = 5.823224e+01 @@ -983,29 +983,29 @@ H2O(g) -1.01 9.664e-02 0.333 9.055e-03 1.134e-02 2.283e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.207e-04 7.957e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 + H+ 8.208e-04 7.958e-04 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.005 -119.005 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.924 -118.924 0.000 32.22 C(4) 1.369e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.207e-04 7.949e-04 -3.086 -3.100 -0.014 24.79 - CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 1.743e-39 - H2 8.713e-40 8.714e-40 -39.060 -39.060 0.000 28.58 -O(0) 9.151e-15 - O2 4.576e-15 4.576e-15 -14.340 -14.339 0.000 30.31 + HCO3- 8.208e-04 7.950e-04 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 1.826e-39 + H2 9.131e-40 9.133e-40 -39.039 -39.039 0.000 28.58 +O(0) 8.331e-15 + O2 4.166e-15 4.166e-15 -14.380 -14.380 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -116.23 -119.01 -2.78 CH4 + CH4(g) -116.15 -118.92 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -35.96 -39.06 -3.10 H2 + H2(g) -35.94 -39.04 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. - O2(g) -11.41 -14.34 -2.93 O2 + O2(g) -11.45 -14.38 -2.93 O2 Reaction step 11. @@ -1051,20 +1051,20 @@ H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03 ----------------------------Description of solution---------------------------- pH = 3.099 Charge balance - pe = 14.854 Adjusted to redox equilibrium + pe = 2.619 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01782 Volume (L) = 1.10728 Activity of water = 0.977 - Ionic strength = 8.205e-04 + Ionic strength = 8.206e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.368e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.13 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 61 Total H = 1.109845e+02 Total O = 5.822836e+01 @@ -1073,29 +1073,29 @@ H2O(g) -0.98 1.053e-01 0.306 1.134e-02 1.398e-02 2.639e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.205e-04 7.955e-04 -3.086 -3.099 -0.013 0.00 - OH- 1.346e-11 1.303e-11 -10.871 -10.885 -0.014 -3.85 + H+ 8.206e-04 7.957e-04 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-11 1.316e-11 -10.867 -10.881 -0.014 -3.87 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.122 -119.122 0.000 32.22 +C(-4) 5.723e-22 + CH4 5.723e-22 5.724e-22 -21.242 -21.242 0.000 32.22 C(4) 1.368e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 30.41 - HCO3- 8.205e-04 7.947e-04 -3.086 -3.100 -0.014 24.79 - CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 1.630e-39 - H2 8.148e-40 8.149e-40 -39.089 -39.089 0.000 28.58 -O(0) 1.046e-14 - O2 5.232e-15 5.233e-15 -14.281 -14.281 0.000 30.31 + HCO3- 8.206e-04 7.949e-04 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-11 5.049e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 4.808e-15 + H2 2.404e-15 2.404e-15 -14.619 -14.619 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.221 -63.221 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -116.34 -119.12 -2.78 CH4 + CH4(g) -18.47 -21.24 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -35.99 -39.09 -3.10 H2 + H2(g) -11.52 -14.62 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. - O2(g) -11.35 -14.28 -2.93 O2 + O2(g) -60.29 -63.22 -2.93 O2 Reaction step 12. @@ -1140,21 +1140,21 @@ H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03 ----------------------------Description of solution---------------------------- - pH = 3.100 Charge balance - pe = 2.415 Adjusted to redox equilibrium + pH = 3.099 Charge balance + pe = 14.720 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 317 Density (g/cm3) = 1.01780 Volume (L) = 1.10711 Activity of water = 0.977 - Ionic strength = 8.201e-04 + Ionic strength = 8.202e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.367e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.12 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 64 + Iterations = 63 Total H = 1.109784e+02 Total O = 5.822254e+01 @@ -1163,29 +1163,29 @@ H2O(g) -0.94 1.148e-01 0.280 1.398e-02 1.701e-02 3.030e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.201e-04 7.951e-04 -3.086 -3.100 -0.013 0.00 - OH- 1.347e-11 1.304e-11 -10.871 -10.885 -0.014 -3.85 + H+ 8.202e-04 7.953e-04 -3.086 -3.099 -0.013 0.00 + OH- 1.360e-11 1.317e-11 -10.866 -10.881 -0.014 -3.87 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.02 -C(-4) 2.424e-20 - CH4 2.424e-20 2.424e-20 -19.616 -19.615 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.055 -118.054 0.000 32.22 C(4) 1.367e+00 CO2 1.366e+00 1.367e+00 0.136 0.136 0.000 30.41 - HCO3- 8.201e-04 7.943e-04 -3.086 -3.100 -0.014 24.79 - CO3-2 5.733e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 1.227e-14 - H2 6.134e-15 6.135e-15 -14.212 -14.212 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.035 -64.035 0.000 30.31 + HCO3- 8.202e-04 7.945e-04 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 3.013e-39 + H2 1.506e-39 1.507e-39 -38.822 -38.822 0.000 28.58 +O(0) 3.061e-15 + O2 1.531e-15 1.531e-15 -14.815 -14.815 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -16.84 -19.62 -2.78 CH4 + CH4(g) -115.28 -118.05 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -11.11 -14.21 -3.10 H2 + H2(g) -35.72 -38.82 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. - O2(g) -61.10 -64.03 -2.93 O2 + O2(g) -11.88 -14.82 -2.93 O2 Reaction step 13. @@ -1231,20 +1231,20 @@ H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 14.471 Adjusted to redox equilibrium + pe = 2.655 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01777 Volume (L) = 1.10689 Activity of water = 0.977 - Ionic strength = 8.195e-04 + Ionic strength = 8.197e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.365e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.10 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 + Iterations = 92 Total H = 1.109715e+02 Total O = 5.821501e+01 @@ -1253,29 +1253,29 @@ H2O(g) -0.90 1.250e-01 0.257 1.701e-02 2.047e-02 3.462e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.195e-04 7.946e-04 -3.086 -3.100 -0.013 0.00 - OH- 1.348e-11 1.305e-11 -10.870 -10.884 -0.014 -3.85 + H+ 8.196e-04 7.947e-04 -3.086 -3.100 -0.013 0.00 + OH- 1.361e-11 1.317e-11 -10.866 -10.880 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -116.068 -116.068 0.000 32.22 +C(-4) 2.930e-22 + CH4 2.930e-22 2.931e-22 -21.533 -21.533 0.000 32.22 C(4) 1.365e+00 CO2 1.364e+00 1.365e+00 0.135 0.135 0.000 30.41 - HCO3- 8.195e-04 7.938e-04 -3.086 -3.100 -0.014 24.79 - CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 9.459e-39 - H2 4.730e-39 4.730e-39 -38.325 -38.325 0.000 28.58 -O(0) 3.106e-16 - O2 1.553e-16 1.553e-16 -15.809 -15.809 0.000 30.31 + HCO3- 8.197e-04 7.939e-04 -3.086 -3.100 -0.014 24.65 + CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 4.069e-15 + H2 2.035e-15 2.035e-15 -14.692 -14.691 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.076 -63.076 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -113.29 -116.07 -2.78 CH4 + CH4(g) -18.76 -21.53 -2.78 CH4 CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. - H2(g) -35.22 -38.33 -3.10 H2 + H2(g) -11.59 -14.69 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. - O2(g) -12.88 -15.81 -2.93 O2 + O2(g) -60.14 -63.08 -2.93 O2 Reaction step 14. @@ -1321,20 +1321,20 @@ H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 15.727 Adjusted to redox equilibrium + pe = 14.798 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01774 + Density (g/cm3) = 1.01775 Volume (L) = 1.10664 Activity of water = 0.977 - Ionic strength = 8.188e-04 + Ionic strength = 8.190e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.363e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.08 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 + Iterations = 60 Total H = 1.109636e+02 Total O = 5.820638e+01 @@ -1343,29 +1343,29 @@ H2O(g) -0.87 1.362e-01 0.236 2.047e-02 2.440e-02 3.933e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.188e-04 7.939e-04 -3.087 -3.100 -0.013 0.00 - OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.85 + H+ 8.190e-04 7.941e-04 -3.087 -3.100 -0.013 0.00 + OH- 1.362e-11 1.319e-11 -10.866 -10.880 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.686 -118.686 0.000 32.22 C(4) 1.363e+00 CO2 1.362e+00 1.362e+00 0.134 0.134 0.000 30.41 - HCO3- 8.188e-04 7.931e-04 -3.087 -3.101 -0.014 24.79 - CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58 -O(0) 3.285e-11 - O2 1.642e-11 1.643e-11 -10.785 -10.784 0.000 30.31 + HCO3- 8.190e-04 7.933e-04 -3.087 -3.101 -0.014 24.65 + CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 2.097e-39 + H2 1.048e-39 1.049e-39 -38.979 -38.979 0.000 28.58 +O(0) 6.322e-15 + O2 3.161e-15 3.162e-15 -14.500 -14.500 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -123.34 -126.12 -2.78 CH4 + CH4(g) -115.91 -118.69 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -35.88 -38.98 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. - O2(g) -7.85 -10.78 -2.93 O2 + O2(g) -11.57 -14.50 -2.93 O2 Reaction step 15. @@ -1410,21 +1410,21 @@ H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03 ----------------------------Description of solution---------------------------- - pH = 3.101 Charge balance - pe = 15.727 Adjusted to redox equilibrium + pH = 3.100 Charge balance + pe = 14.591 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01772 Volume (L) = 1.10639 Activity of water = 0.977 - Ionic strength = 8.182e-04 + Ionic strength = 8.183e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 2.198e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.361e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.06 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 + Iterations = 58 Total H = 1.109547e+02 Total O = 5.819739e+01 @@ -1433,29 +1433,29 @@ H2O(g) -0.83 1.481e-01 0.217 2.440e-02 2.884e-02 4.442e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.182e-04 7.933e-04 -3.087 -3.101 -0.013 0.00 - OH- 1.350e-11 1.307e-11 -10.870 -10.884 -0.014 -3.85 + H+ 8.183e-04 7.934e-04 -3.087 -3.100 -0.013 0.00 + OH- 1.363e-11 1.320e-11 -10.865 -10.880 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22 + CH4 0.000e+00 0.000e+00 -117.033 -117.033 0.000 32.22 C(4) 1.361e+00 CO2 1.360e+00 1.360e+00 0.134 0.134 0.000 30.41 - HCO3- 8.182e-04 7.925e-04 -3.087 -3.101 -0.014 24.79 - CO3-2 5.732e-11 5.046e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58 -O(0) 3.285e-11 - O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.31 + HCO3- 8.183e-04 7.926e-04 -3.087 -3.101 -0.014 24.65 + CO3-2 5.735e-11 5.048e-11 -10.241 -10.297 -0.055 -3.86 +H(0) 5.431e-39 + H2 2.716e-39 2.716e-39 -38.566 -38.566 0.000 28.58 +O(0) 9.425e-16 + O2 4.712e-16 4.713e-16 -15.327 -15.327 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -123.34 -126.12 -2.78 CH4 + CH4(g) -114.26 -117.03 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -35.46 -38.57 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. - O2(g) -7.85 -10.78 -2.93 O2 + O2(g) -12.39 -15.33 -2.93 O2 Reaction step 16. @@ -1501,20 +1501,20 @@ H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance - pe = 15.727 Adjusted to redox equilibrium + pe = 14.520 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01769 + Density (g/cm3) = 1.01770 Volume (L) = 1.10616 Activity of water = 0.977 - Ionic strength = 8.177e-04 + Ionic strength = 8.178e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 2.198e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.359e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.04 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 + Iterations = 71 Total H = 1.109448e+02 Total O = 5.818879e+01 @@ -1523,29 +1523,29 @@ H2O(g) -0.79 1.609e-01 0.200 2.884e-02 3.383e-02 4.986e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.177e-04 7.928e-04 -3.087 -3.101 -0.013 0.00 - OH- 1.351e-11 1.308e-11 -10.869 -10.884 -0.014 -3.85 + H+ 8.178e-04 7.929e-04 -3.087 -3.101 -0.013 0.00 + OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22 + CH4 0.000e+00 0.000e+00 -116.462 -116.462 0.000 32.22 C(4) 1.359e+00 CO2 1.358e+00 1.358e+00 0.133 0.133 0.000 30.41 - HCO3- 8.177e-04 7.920e-04 -3.087 -3.101 -0.014 24.79 - CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58 -O(0) 3.285e-11 - O2 1.642e-11 1.643e-11 -10.784 -10.784 0.000 30.31 + HCO3- 8.178e-04 7.922e-04 -3.087 -3.101 -0.014 24.65 + CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86 +H(0) 7.548e-39 + H2 3.774e-39 3.775e-39 -38.423 -38.423 0.000 28.58 +O(0) 4.880e-16 + O2 2.440e-16 2.440e-16 -15.613 -15.613 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -123.34 -126.12 -2.78 CH4 + CH4(g) -113.68 -116.46 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -35.32 -38.42 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. - O2(g) -7.85 -10.78 -2.93 O2 + O2(g) -12.68 -15.61 -2.93 O2 Reaction step 17. @@ -1591,20 +1591,20 @@ H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance - pe = 15.726 Adjusted to redox equilibrium + pe = 3.243 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 316 Density (g/cm3) = 1.01768 Volume (L) = 1.10598 Activity of water = 0.977 - Ionic strength = 8.174e-04 + Ionic strength = 8.176e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 2.198e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.358e+00 Temperature (deg C) = 25.00 Pressure (atm) = 65.02 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 + Iterations = 93 Total H = 1.109337e+02 Total O = 5.818137e+01 @@ -1613,29 +1613,29 @@ H2O(g) -0.76 1.744e-01 0.184 3.383e-02 3.939e-02 5.562e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.174e-04 7.926e-04 -3.088 -3.101 -0.013 0.00 - OH- 1.351e-11 1.308e-11 -10.869 -10.883 -0.014 -3.85 + H+ 8.176e-04 7.927e-04 -3.087 -3.101 -0.013 0.00 + OH- 1.364e-11 1.321e-11 -10.865 -10.879 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22 +C(-4) 5.567e-27 + CH4 5.567e-27 5.568e-27 -26.254 -26.254 0.000 32.22 C(4) 1.358e+00 CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 30.41 - HCO3- 8.174e-04 7.918e-04 -3.088 -3.101 -0.014 24.79 - CO3-2 5.731e-11 5.045e-11 -10.242 -10.297 -0.055 -3.52 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.837 -40.837 0.000 28.58 -O(0) 3.285e-11 - O2 1.642e-11 1.643e-11 -10.785 -10.784 0.000 30.31 + HCO3- 8.176e-04 7.919e-04 -3.087 -3.101 -0.014 24.65 + CO3-2 5.734e-11 5.048e-11 -10.242 -10.297 -0.055 -3.86 +H(0) 2.690e-16 + H2 1.345e-16 1.345e-16 -15.871 -15.871 0.000 28.58 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -60.717 -60.716 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 65 atm) - CH4(g) -123.34 -126.12 -2.78 CH4 + CH4(g) -23.48 -26.25 -2.78 CH4 CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -12.77 -15.87 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. - O2(g) -7.85 -10.78 -2.93 O2 + O2(g) -57.78 -60.72 -2.93 O2 Reaction step 18. @@ -1681,20 +1681,20 @@ H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03 ----------------------------Description of solution---------------------------- pH = 3.098 Charge balance - pe = 15.729 Adjusted to redox equilibrium + pe = 14.949 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 318 Density (g/cm3) = 1.01805 Volume (L) = 1.10647 Activity of water = 0.977 - Ionic strength = 8.230e-04 + Ionic strength = 8.231e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 2.197e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.369e+00 Temperature (deg C) = 25.00 Pressure (atm) = 70.67 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 57 + Iterations = 93 Total H = 1.109221e+02 Total O = 5.819732e+01 @@ -1703,29 +1703,29 @@ H2O(g) -0.69 2.037e-01 0.159 3.939e-02 4.519e-02 5.794e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.229e-04 7.979e-04 -3.085 -3.098 -0.013 0.00 - OH- 1.349e-11 1.306e-11 -10.870 -10.884 -0.014 -3.83 + H+ 8.231e-04 7.980e-04 -3.085 -3.098 -0.013 0.00 + OH- 1.362e-11 1.318e-11 -10.866 -10.880 -0.014 -3.85 H2O 5.551e+01 9.767e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22 + CH4 0.000e+00 0.000e+00 -119.873 -119.873 0.000 32.22 C(4) 1.369e+00 CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 30.42 - HCO3- 8.229e-04 7.971e-04 -3.085 -3.099 -0.014 24.81 - CO3-2 5.770e-11 5.078e-11 -10.239 -10.294 -0.056 -3.48 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.840 -40.840 0.000 28.57 -O(0) 3.286e-11 - O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.30 + HCO3- 8.231e-04 7.972e-04 -3.085 -3.098 -0.014 24.66 + CO3-2 5.773e-11 5.081e-11 -10.239 -10.294 -0.056 -3.81 +H(0) 1.052e-39 + H2 5.262e-40 5.263e-40 -39.279 -39.279 0.000 28.57 +O(0) 2.480e-14 + O2 1.240e-14 1.240e-14 -13.907 -13.907 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 71 atm) - CH4(g) -123.35 -126.12 -2.77 CH4 + CH4(g) -117.10 -119.87 -2.77 CH4 CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -36.18 -39.28 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. - O2(g) -7.85 -10.78 -2.94 O2 + O2(g) -10.97 -13.91 -2.94 O2 Reaction step 19. @@ -1771,20 +1771,20 @@ H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance - pe = 15.734 Adjusted to redox equilibrium + pe = 14.964 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 321 Density (g/cm3) = 1.01867 Volume (L) = 1.10727 Activity of water = 0.976 - Ionic strength = 8.321e-04 + Ionic strength = 8.324e-04 Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 2.195e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.387e+00 Temperature (deg C) = 25.00 Pressure (atm) = 80.58 - Electrical balance (eq) = -2.193e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 + Iterations = 58 Total H = 1.109098e+02 Total O = 5.822575e+01 @@ -1793,29 +1793,29 @@ H2O(g) -0.61 2.480e-01 0.131 4.519e-02 5.130e-02 6.116e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.321e-04 8.066e-04 -3.080 -3.093 -0.014 0.00 - OH- 1.346e-11 1.302e-11 -10.871 -10.885 -0.014 -3.79 + H+ 8.324e-04 8.069e-04 -3.080 -3.093 -0.014 0.00 + OH- 1.359e-11 1.315e-11 -10.867 -10.881 -0.014 -3.82 H2O 5.551e+01 9.764e-01 1.744 -0.010 0.000 18.00 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22 + CH4 0.000e+00 0.000e+00 -119.962 -119.962 0.000 32.22 C(4) 1.387e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 30.44 - HCO3- 8.321e-04 8.058e-04 -3.080 -3.094 -0.014 24.84 - CO3-2 5.840e-11 5.136e-11 -10.234 -10.289 -0.056 -3.41 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.845 -40.845 0.000 28.57 -O(0) 3.285e-11 - O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.28 + HCO3- 8.324e-04 8.061e-04 -3.080 -3.094 -0.014 24.67 + CO3-2 5.843e-11 5.138e-11 -10.233 -10.289 -0.056 -3.73 +H(0) 9.893e-40 + H2 4.946e-40 4.947e-40 -39.306 -39.306 0.000 28.57 +O(0) 2.747e-14 + O2 1.373e-14 1.374e-14 -13.862 -13.862 0.000 30.28 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 81 atm) - CH4(g) -123.36 -126.12 -2.76 CH4 + CH4(g) -117.20 -119.96 -2.76 CH4 CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. - H2(g) -37.74 -40.84 -3.10 H2 + H2(g) -36.20 -39.31 -3.10 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. - O2(g) -7.84 -10.78 -2.94 O2 + O2(g) -10.92 -13.86 -2.94 O2 Reaction step 20. @@ -1861,18 +1861,18 @@ H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance - pe = 15.740 Adjusted to redox equilibrium + pe = 14.934 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 326 Density (g/cm3) = 1.01954 Volume (L) = 1.10827 Activity of water = 0.976 - Ionic strength = 8.447e-04 + Ionic strength = 8.451e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 2.186e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.409e+00 Temperature (deg C) = 25.00 Pressure (atm) = 94.97 - Electrical balance (eq) = -2.184e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.108970e+02 @@ -1883,29 +1883,29 @@ H2O(g) -0.51 3.106e-01 0.106 5.130e-02 5.772e-02 6.422e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.447e-04 8.187e-04 -3.073 -3.087 -0.014 0.00 - OH- 1.342e-11 1.299e-11 -10.872 -10.886 -0.014 -3.74 + H+ 8.451e-04 8.190e-04 -3.073 -3.087 -0.014 0.00 + OH- 1.355e-11 1.311e-11 -10.868 -10.882 -0.014 -3.77 H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.000 32.22 + CH4 0.000e+00 0.000e+00 -119.669 -119.669 0.000 32.22 C(4) 1.409e+00 CO2 1.409e+00 1.409e+00 0.149 0.149 0.000 30.47 - HCO3- 8.447e-04 8.179e-04 -3.073 -3.087 -0.014 24.88 - CO3-2 5.941e-11 5.221e-11 -10.226 -10.282 -0.056 -3.31 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.851 -40.851 0.000 28.56 -O(0) 3.287e-11 - O2 1.643e-11 1.644e-11 -10.784 -10.784 0.000 30.26 + HCO3- 8.451e-04 8.182e-04 -3.073 -3.087 -0.014 24.68 + CO3-2 5.944e-11 5.223e-11 -10.226 -10.282 -0.056 -3.62 +H(0) 1.153e-39 + H2 5.764e-40 5.766e-40 -39.239 -39.239 0.000 28.56 +O(0) 1.961e-14 + O2 9.804e-15 9.806e-15 -14.009 -14.009 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 95 atm) - CH4(g) -123.37 -126.12 -2.75 CH4 + CH4(g) -116.92 -119.67 -2.75 CH4 CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. - H2(g) -37.75 -40.85 -3.10 H2 + H2(g) -36.14 -39.24 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. - O2(g) -7.83 -10.78 -2.95 O2 + O2(g) -11.06 -14.01 -2.95 O2 Reaction step 21. @@ -1950,21 +1950,21 @@ H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03 ----------------------------Description of solution---------------------------- - pH = 3.079 Charge balance - pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 332 + pH = 3.078 Charge balance + pe = 14.987 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 333 Density (g/cm3) = 1.02070 Volume (L) = 1.10947 Activity of water = 0.976 - Ionic strength = 8.614e-04 + Ionic strength = 8.619e-04 Mass of water (kg) = 9.988e-01 - Total alkalinity (eq/kg) = 2.184e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.438e+00 Temperature (deg C) = 25.00 Pressure (atm) = 114.89 - Electrical balance (eq) = -2.182e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 + Iterations = 78 Total H = 1.108837e+02 Total O = 5.831412e+01 @@ -1973,29 +1973,29 @@ H2O(g) -0.40 3.970e-01 0.084 5.772e-02 6.438e-02 6.653e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.614e-04 8.346e-04 -3.065 -3.079 -0.014 0.00 - OH- 1.339e-11 1.296e-11 -10.873 -10.888 -0.014 -3.67 + H+ 8.619e-04 8.351e-04 -3.065 -3.078 -0.014 0.00 + OH- 1.352e-11 1.308e-11 -10.869 -10.883 -0.014 -3.70 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.118 -126.118 0.000 32.22 + CH4 0.000e+00 0.000e+00 -120.030 -120.029 0.000 32.22 C(4) 1.438e+00 CO2 1.437e+00 1.437e+00 0.157 0.158 0.000 30.52 - HCO3- 8.614e-04 8.338e-04 -3.065 -3.079 -0.014 24.95 - CO3-2 6.083e-11 5.340e-11 -10.216 -10.272 -0.057 -3.17 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.861 -40.861 0.000 28.55 -O(0) 3.286e-11 - O2 1.643e-11 1.643e-11 -10.784 -10.784 0.000 30.24 + HCO3- 8.619e-04 8.342e-04 -3.065 -3.079 -0.014 24.70 + CO3-2 6.085e-11 5.341e-11 -10.216 -10.272 -0.057 -3.46 +H(0) 9.174e-40 + H2 4.587e-40 4.588e-40 -39.338 -39.338 0.000 28.55 +O(0) 2.967e-14 + O2 1.484e-14 1.484e-14 -13.829 -13.829 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 115 atm) - CH4(g) -123.39 -126.12 -2.73 CH4 + CH4(g) -117.30 -120.03 -2.73 CH4 CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. - H2(g) -37.76 -40.86 -3.10 H2 + H2(g) -36.24 -39.34 -3.10 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. - O2(g) -7.82 -10.78 -2.97 O2 + O2(g) -10.86 -13.83 -2.97 O2 Reaction step 22. @@ -2041,51 +2041,51 @@ H2O(g) -0.29 5.140e-01 0.066 6.438e-02 7.117e-02 6.790e-03 ----------------------------Description of solution---------------------------- pH = 3.068 Charge balance - pe = 15.758 Adjusted to redox equilibrium + pe = 15.020 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 341 Density (g/cm3) = 1.02219 Volume (L) = 1.11082 Activity of water = 0.975 - Ionic strength = 8.827e-04 + Ionic strength = 8.835e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.472e+00 Temperature (deg C) = 25.00 Pressure (atm) = 141.57 - Electrical balance (eq) = -2.180e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 + Iterations = 90 Total H = 1.108701e+02 - Total O = 5.837528e+01 + Total O = 5.837529e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.827e-04 8.550e-04 -3.054 -3.068 -0.014 0.00 - OH- 1.337e-11 1.293e-11 -10.874 -10.888 -0.015 -3.58 + H+ 8.835e-04 8.558e-04 -3.054 -3.068 -0.014 0.00 + OH- 1.350e-11 1.305e-11 -10.870 -10.884 -0.015 -3.60 H2O 5.551e+01 9.750e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.121 -126.121 0.000 32.22 + CH4 0.000e+00 0.000e+00 -120.216 -120.216 0.000 32.22 C(4) 1.472e+00 CO2 1.471e+00 1.471e+00 0.168 0.168 0.000 30.58 - HCO3- 8.827e-04 8.541e-04 -3.054 -3.068 -0.014 25.03 - CO3-2 6.277e-11 5.503e-11 -10.202 -10.259 -0.057 -2.98 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.873 -40.873 0.000 28.54 -O(0) 3.287e-11 - O2 1.643e-11 1.644e-11 -10.784 -10.784 0.000 30.20 + HCO3- 8.835e-04 8.549e-04 -3.054 -3.068 -0.014 24.73 + CO3-2 6.276e-11 5.502e-11 -10.202 -10.260 -0.057 -3.25 +H(0) 8.018e-40 + H2 4.009e-40 4.010e-40 -39.397 -39.397 0.000 28.54 +O(0) 3.669e-14 + O2 1.834e-14 1.835e-14 -13.736 -13.736 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 142 atm) - CH4(g) -123.42 -126.12 -2.70 CH4 + CH4(g) -117.52 -120.22 -2.70 CH4 CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. - H2(g) -37.77 -40.87 -3.10 H2 + H2(g) -36.30 -39.40 -3.10 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. - O2(g) -7.80 -10.78 -2.98 O2 + O2(g) -10.75 -13.74 -2.98 O2 Reaction step 23. @@ -2138,20 +2138,20 @@ H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance - pe = 15.770 Adjusted to redox equilibrium + pe = 16.300 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 351 Density (g/cm3) = 1.02408 Volume (L) = 1.11229 Activity of water = 0.974 - Ionic strength = 9.097e-04 + Ionic strength = 9.109e-04 Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 2.179e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.512e+00 Temperature (deg C) = 25.00 Pressure (atm) = 176.48 - Electrical balance (eq) = -2.176e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 9 Total H = 1.108565e+02 Total O = 5.844853e+01 @@ -2160,29 +2160,29 @@ H2O(g) -0.17 6.691e-01 0.052 7.117e-02 7.798e-02 6.812e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.097e-04 8.808e-04 -3.041 -3.055 -0.014 0.00 - OH- 1.337e-11 1.292e-11 -10.874 -10.889 -0.015 -3.46 + H+ 9.109e-04 8.820e-04 -3.041 -3.055 -0.014 0.00 + OH- 1.349e-11 1.304e-11 -10.870 -10.885 -0.015 -3.48 H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.126 -126.126 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.358 -130.358 0.000 32.22 C(4) 1.512e+00 CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 30.65 - HCO3- 9.097e-04 8.799e-04 -3.041 -3.056 -0.014 25.13 - CO3-2 6.538e-11 5.722e-11 -10.185 -10.242 -0.058 -2.75 + HCO3- 9.109e-04 8.811e-04 -3.041 -3.055 -0.014 24.76 + CO3-2 6.532e-11 5.716e-11 -10.185 -10.243 -0.058 -2.98 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.889 -40.889 0.000 28.53 -O(0) 3.287e-11 - O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.15 + H2 0.000e+00 0.000e+00 -41.947 -41.947 0.000 28.53 +O(0) 4.294e-09 + O2 2.147e-09 2.148e-09 -8.668 -8.668 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 176 atm) - CH4(g) -123.46 -126.13 -2.67 CH4 - CO2(g) 1.58 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. - H2(g) -37.79 -40.89 -3.10 H2 + CH4(g) -127.69 -130.36 -2.67 CH4 + CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. + H2(g) -38.85 -41.95 -3.10 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. - O2(g) -7.78 -10.78 -3.00 O2 + O2(g) -5.66 -8.67 -3.00 O2 Reaction step 24. @@ -2228,20 +2228,20 @@ H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03 ----------------------------Description of solution---------------------------- pH = 3.039 Charge balance - pe = 15.785 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 364 + pe = 16.315 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 365 Density (g/cm3) = 1.02642 Volume (L) = 1.11382 Activity of water = 0.973 - Ionic strength = 9.435e-04 + Ionic strength = 9.454e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 2.176e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.559e+00 Temperature (deg C) = 25.00 Pressure (atm) = 221.42 - Electrical balance (eq) = -2.172e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 19 Total H = 1.108431e+02 Total O = 5.853427e+01 @@ -2250,29 +2250,29 @@ H2O(g) -0.06 8.709e-01 0.041 7.798e-02 8.468e-02 6.698e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.435e-04 9.131e-04 -3.025 -3.039 -0.014 0.00 - OH- 1.339e-11 1.293e-11 -10.873 -10.888 -0.015 -3.32 + H+ 9.454e-04 9.150e-04 -3.024 -3.039 -0.014 0.00 + OH- 1.350e-11 1.304e-11 -10.870 -10.885 -0.015 -3.34 H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.134 -126.134 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.366 -130.366 0.000 32.22 C(4) 1.559e+00 CO2 1.558e+00 1.558e+00 0.193 0.193 0.000 30.75 - HCO3- 9.435e-04 9.121e-04 -3.025 -3.040 -0.015 25.26 - CO3-2 6.885e-11 6.013e-11 -10.162 -10.221 -0.059 -2.45 + HCO3- 9.454e-04 9.139e-04 -3.024 -3.039 -0.015 24.81 + CO3-2 6.870e-11 5.999e-11 -10.163 -10.222 -0.059 -2.65 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.910 -40.910 0.000 28.51 -O(0) 3.288e-11 - O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.968 -41.968 0.000 28.51 +O(0) 4.295e-09 + O2 2.147e-09 2.148e-09 -8.668 -8.668 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 221 atm) - CH4(g) -123.51 -126.13 -2.62 CH4 + CH4(g) -127.74 -130.37 -2.62 CH4 CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. - H2(g) -37.81 -40.91 -3.10 H2 + H2(g) -38.87 -41.97 -3.10 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. - O2(g) -7.75 -10.78 -3.03 O2 + O2(g) -5.64 -8.67 -3.03 O2 Reaction step 25. @@ -2317,21 +2317,21 @@ H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03 ----------------------------Description of solution---------------------------- - pH = 3.021 Charge balance - pe = 15.802 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 380 + pH = 3.019 Charge balance + pe = 16.333 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 381 Density (g/cm3) = 1.02928 Volume (L) = 1.11534 Activity of water = 0.973 - Ionic strength = 9.854e-04 + Ionic strength = 9.887e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 2.172e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.611e+00 Temperature (deg C) = 25.00 Pressure (atm) = 278.60 - Electrical balance (eq) = -2.168e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 21 Total H = 1.108302e+02 Total O = 5.863266e+01 @@ -2340,29 +2340,29 @@ H2O(g) 0.05 1.129e+00 0.033 8.468e-02 9.110e-02 6.422e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.854e-04 9.532e-04 -3.006 -3.021 -0.014 0.00 - OH- 1.344e-11 1.297e-11 -10.872 -10.887 -0.015 -3.13 + H+ 9.887e-04 9.562e-04 -3.005 -3.019 -0.014 0.00 + OH- 1.353e-11 1.306e-11 -10.869 -10.884 -0.015 -3.15 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.146 -126.146 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.378 -130.378 0.000 32.22 C(4) 1.611e+00 CO2 1.610e+00 1.611e+00 0.207 0.207 0.000 30.86 - HCO3- 9.854e-04 9.521e-04 -3.006 -3.021 -0.015 25.43 - CO3-2 7.346e-11 6.400e-11 -10.134 -10.194 -0.060 -2.08 + HCO3- 9.887e-04 9.551e-04 -3.005 -3.020 -0.015 24.86 + CO3-2 7.313e-11 6.370e-11 -10.136 -10.196 -0.060 -2.24 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.937 -40.936 0.000 28.48 -O(0) 3.288e-11 - O2 1.644e-11 1.644e-11 -10.784 -10.784 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.995 -41.994 0.000 28.48 +O(0) 4.295e-09 + O2 2.148e-09 2.148e-09 -8.668 -8.668 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 279 atm) - CH4(g) -123.58 -126.15 -2.57 CH4 + CH4(g) -127.81 -130.38 -2.57 CH4 CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. - H2(g) -37.84 -40.94 -3.10 H2 + H2(g) -38.89 -41.99 -3.10 H2 H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. - O2(g) -7.72 -10.78 -3.07 O2 + O2(g) -5.60 -8.67 -3.07 O2 Reaction step 26. @@ -2396,7 +2396,7 @@ Total pressure: 350.78 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.417e-01 +CO2(g) 2.54 3.493e+02 0.215 2.239e+01 2.333e+01 9.416e-01 H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03 -----------------------------Solution composition------------------------------ @@ -2407,52 +2407,52 @@ H2O(g) 0.16 1.453e+00 0.027 9.110e-02 9.706e-02 5.959e-03 ----------------------------Description of solution---------------------------- - pH = 2.999 Charge balance - pe = 15.823 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 400 + pH = 2.997 Charge balance + pe = 16.354 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 402 Density (g/cm3) = 1.03276 Volume (L) = 1.11674 Activity of water = 0.972 - Ionic strength = 1.038e-03 + Ionic strength = 1.043e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 2.166e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.670e+00 Temperature (deg C) = 25.00 Pressure (atm) = 350.78 - Electrical balance (eq) = -2.163e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 23 Total H = 1.108183e+02 - Total O = 5.874340e+01 + Total O = 5.874341e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.038e-03 1.003e-03 -2.984 -2.999 -0.015 0.00 - OH- 1.353e-11 1.305e-11 -10.869 -10.884 -0.016 -2.91 + H+ 1.043e-03 1.008e-03 -2.982 -2.997 -0.015 0.00 + OH- 1.360e-11 1.312e-11 -10.866 -10.882 -0.016 -2.93 H2O 5.551e+01 9.716e-01 1.744 -0.013 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.163 -126.163 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.395 -130.395 0.000 32.22 C(4) 1.670e+00 CO2 1.669e+00 1.669e+00 0.222 0.223 0.000 31.00 - HCO3- 1.038e-03 1.002e-03 -2.984 -2.999 -0.015 25.62 - CO3-2 7.961e-11 6.916e-11 -10.099 -10.160 -0.061 -1.63 + HCO3- 1.043e-03 1.007e-03 -2.982 -2.997 -0.015 24.93 + CO3-2 7.896e-11 6.857e-11 -10.103 -10.164 -0.061 -1.73 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.970 -40.970 0.000 28.46 -O(0) 3.289e-11 - O2 1.644e-11 1.645e-11 -10.784 -10.784 0.000 29.93 + H2 0.000e+00 0.000e+00 -42.028 -42.028 0.000 28.46 +O(0) 4.296e-09 + O2 2.148e-09 2.148e-09 -8.668 -8.668 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 351 atm) - CH4(g) -123.66 -126.16 -2.50 CH4 + CH4(g) -127.89 -130.39 -2.50 CH4 CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. - H2(g) -37.87 -40.97 -3.10 H2 + H2(g) -38.93 -42.03 -3.10 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. - O2(g) -7.67 -10.78 -3.11 O2 + O2(g) -5.55 -8.67 -3.11 O2 Reaction step 27. @@ -2497,52 +2497,52 @@ H2O(g) 0.27 1.854e+00 0.023 9.706e-02 1.023e-01 5.280e-03 ----------------------------Description of solution---------------------------- - pH = 2.973 Charge balance - pe = 15.847 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 425 + pH = 2.969 Charge balance + pe = 16.379 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 428 Density (g/cm3) = 1.03693 Volume (L) = 1.11786 Activity of water = 0.971 - Ionic strength = 1.103e-03 + Ionic strength = 1.111e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 2.165e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.734e+00 Temperature (deg C) = 25.00 Pressure (atm) = 441.56 - Electrical balance (eq) = -2.161e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.108078e+02 - Total O = 5.886539e+01 + Total O = 5.886540e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.103e-03 1.065e-03 -2.958 -2.973 -0.015 0.00 - OH- 1.367e-11 1.318e-11 -10.864 -10.880 -0.016 -2.64 + H+ 1.111e-03 1.073e-03 -2.954 -2.969 -0.015 0.00 + OH- 1.371e-11 1.321e-11 -10.863 -10.879 -0.016 -2.66 H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.187 -126.187 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.419 -130.419 0.000 32.22 C(4) 1.734e+00 CO2 1.733e+00 1.733e+00 0.239 0.239 0.000 31.16 - HCO3- 1.103e-03 1.064e-03 -2.958 -2.973 -0.016 25.86 - CO3-2 8.791e-11 7.610e-11 -10.056 -10.119 -0.063 -1.09 + HCO3- 1.111e-03 1.072e-03 -2.954 -2.970 -0.016 25.01 + CO3-2 8.667e-11 7.498e-11 -10.062 -10.125 -0.063 -1.13 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.012 -41.011 0.000 28.42 -O(0) 3.290e-11 - O2 1.645e-11 1.645e-11 -10.784 -10.784 0.000 29.83 + H2 0.000e+00 0.000e+00 -42.069 -42.069 0.000 28.42 +O(0) 4.296e-09 + O2 2.148e-09 2.149e-09 -8.668 -8.668 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 442 atm) - CH4(g) -123.77 -126.19 -2.42 CH4 + CH4(g) -128.00 -130.42 -2.42 CH4 CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. - H2(g) -37.91 -41.01 -3.10 H2 + H2(g) -38.97 -42.07 -3.10 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. - O2(g) -7.61 -10.78 -3.17 O2 + O2(g) -5.50 -8.67 -3.17 O2 Reaction step 28. @@ -2587,52 +2587,52 @@ H2O(g) 0.37 2.342e+00 0.019 1.023e-01 1.067e-01 4.352e-03 ----------------------------Description of solution---------------------------- - pH = 2.942 Charge balance - pe = 15.875 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 456 + pH = 2.937 Charge balance + pe = 16.409 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 462 Density (g/cm3) = 1.04192 Volume (L) = 1.11847 Activity of water = 0.969 - Ionic strength = 1.184e-03 + Ionic strength = 1.198e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 2.159e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.802e+00 Temperature (deg C) = 25.00 Pressure (atm) = 555.67 - Electrical balance (eq) = -2.155e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 29 Total H = 1.107991e+02 - Total O = 5.899625e+01 + Total O = 5.899627e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.184e-03 1.143e-03 -2.927 -2.942 -0.016 0.00 - OH- 1.389e-11 1.337e-11 -10.857 -10.874 -0.016 -2.33 + H+ 1.198e-03 1.156e-03 -2.921 -2.937 -0.016 0.00 + OH- 1.387e-11 1.335e-11 -10.858 -10.875 -0.017 -2.34 H2O 5.551e+01 9.693e-01 1.744 -0.014 0.000 17.65 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.220 -126.220 0.000 32.22 + CH4 0.000e+00 0.000e+00 -130.452 -130.452 0.000 32.22 C(4) 1.802e+00 CO2 1.801e+00 1.801e+00 0.255 0.256 0.000 31.35 - HCO3- 1.184e-03 1.141e-03 -2.927 -2.943 -0.016 26.15 - CO3-2 9.929e-11 8.559e-11 -10.003 -10.068 -0.064 -0.45 + HCO3- 1.198e-03 1.155e-03 -2.921 -2.938 -0.016 25.10 + CO3-2 9.696e-11 8.351e-11 -10.013 -10.078 -0.065 -0.41 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.064 -41.064 0.000 28.38 -O(0) 3.290e-11 - O2 1.645e-11 1.646e-11 -10.784 -10.784 0.000 29.70 + H2 0.000e+00 0.000e+00 -42.122 -42.122 0.000 28.38 +O(0) 4.297e-09 + O2 2.148e-09 2.149e-09 -8.668 -8.668 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 556 atm) - CH4(g) -123.90 -126.22 -2.32 CH4 + CH4(g) -128.13 -130.45 -2.32 CH4 CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. - H2(g) -37.96 -41.06 -3.10 H2 + H2(g) -39.02 -42.12 -3.10 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. - O2(g) -7.54 -10.78 -3.24 O2 + O2(g) -5.43 -8.67 -3.24 O2 ------------------ @@ -2700,22 +2700,22 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 ----------------------------Description of solution---------------------------- - pH = 6.631 Charge balance - pe = -0.943 Adjusted to redox equilibrium + pH = 6.632 Charge balance + pe = 9.262 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 0 Density (g/cm3) = 0.98799 Volume (L) = 1.01207 Activity of water = 1.000 Ionic strength = 2.341e-07 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 50.00 Pressure (atm) = 0.12 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 15 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 + Iterations = 17 Total H = 1.110033e+02 Total O = 5.550163e+01 @@ -2724,21 +2724,21 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.342e-07 2.341e-07 -6.630 -6.631 -0.000 -3.72 - H+ 2.340e-07 2.339e-07 -6.631 -6.631 -0.000 0.00 + OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 + H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 -H(0) 4.726e-15 - H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.683 -55.683 0.000 31.93 +H(0) 1.838e-35 + H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 +O(0) 2.744e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 0 atm) - H2(g) -11.49 -14.63 -3.14 H2 + H2(g) -31.90 -35.04 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. - O2(g) -52.65 -55.68 -3.03 O2 + O2(g) -11.83 -14.86 -3.03 O2 Reaction step 2. @@ -2785,18 +2785,18 @@ H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03 ----------------------------Description of solution---------------------------- pH = 3.395 Charge balance - pe = 2.290 Adjusted to redox equilibrium + pe = 12.489 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 260 Density (g/cm3) = 0.99447 Volume (L) = 1.03458 Activity of water = 0.995 - Ionic strength = 4.122e-04 + Ionic strength = 4.121e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.204e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 3.114e-01 Temperature (deg C) = 50.00 Pressure (atm) = 17.01 - Electrical balance (eq) = -2.204e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 34 Total H = 1.110010e+02 @@ -2807,29 +2807,29 @@ H2O(g) -0.85 1.398e-01 0.873 4.591e-03 5.709e-03 1.118e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.122e-04 4.026e-04 -3.385 -3.395 -0.010 0.00 - OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.64 + H+ 4.121e-04 4.025e-04 -3.385 -3.395 -0.010 0.00 + OH- 1.405e-10 1.371e-10 -9.852 -9.863 -0.011 -3.83 H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.22 -C(-4) 1.427e-25 - CH4 1.427e-25 1.427e-25 -24.845 -24.845 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.439 -106.439 0.000 32.22 C(4) 3.114e-01 CO2 3.110e-01 3.110e-01 -0.507 -0.507 0.000 25.53 - HCO3- 4.122e-04 4.024e-04 -3.385 -3.395 -0.010 25.24 - CO3-2 7.492e-11 6.804e-11 -10.125 -10.167 -0.042 -2.97 -H(0) 4.715e-15 - H2 2.358e-15 2.358e-15 -14.628 -14.627 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.700 -55.699 0.000 31.89 + HCO3- 4.121e-04 4.023e-04 -3.385 -3.395 -0.010 25.67 + CO3-2 7.496e-11 6.807e-11 -10.125 -10.167 -0.042 -3.34 +H(0) 1.884e-35 + H2 9.421e-36 9.422e-36 -35.026 -35.026 0.000 28.58 +O(0) 2.502e-15 + O2 1.251e-15 1.251e-15 -14.903 -14.903 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 17 atm) - CH4(g) -21.87 -24.85 -2.97 CH4 + CH4(g) -103.47 -106.44 -2.97 CH4 CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. - H2(g) -11.49 -14.63 -3.14 H2 + H2(g) -31.89 -35.03 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. - O2(g) -52.66 -55.70 -3.04 O2 + O2(g) -11.86 -14.90 -3.04 O2 Reaction step 3. @@ -2876,20 +2876,20 @@ H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03 ----------------------------Description of solution---------------------------- pH = 3.269 Charge balance - pe = 2.032 Adjusted to redox equilibrium + pe = 12.781 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 348 Density (g/cm3) = 0.99943 Volume (L) = 1.05177 Activity of water = 0.991 - Ionic strength = 5.526e-04 + Ionic strength = 5.525e-04 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 2.201e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 5.516e-01 Temperature (deg C) = 50.00 Pressure (atm) = 32.76 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 25 Total H = 1.109981e+02 Total O = 5.660216e+01 @@ -2898,29 +2898,29 @@ H2O(g) -0.79 1.613e-01 0.762 5.709e-03 7.169e-03 1.460e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.526e-04 5.379e-04 -3.258 -3.269 -0.012 0.00 - OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.58 + H+ 5.525e-04 5.377e-04 -3.258 -3.269 -0.012 0.00 + OH- 1.065e-10 1.035e-10 -9.973 -9.985 -0.012 -3.84 H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.21 -C(-4) 2.906e-22 - CH4 2.906e-22 2.906e-22 -21.537 -21.537 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.525 -107.525 0.000 32.22 C(4) 5.516e-01 CO2 5.511e-01 5.511e-01 -0.259 -0.259 0.000 25.68 - HCO3- 5.526e-04 5.375e-04 -3.258 -3.270 -0.012 25.29 - CO3-2 7.728e-11 6.917e-11 -10.112 -10.160 -0.048 -2.83 -H(0) 2.710e-14 - H2 1.355e-14 1.355e-14 -13.868 -13.868 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.236 -57.236 0.000 31.85 + HCO3- 5.525e-04 5.374e-04 -3.258 -3.270 -0.012 25.70 + CO3-2 7.735e-11 6.923e-11 -10.112 -10.160 -0.048 -3.20 +H(0) 8.631e-36 + H2 4.316e-36 4.316e-36 -35.365 -35.365 0.000 28.57 +O(0) 1.146e-14 + O2 5.730e-15 5.731e-15 -14.242 -14.242 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 33 atm) - CH4(g) -18.58 -21.54 -2.96 CH4 + CH4(g) -104.57 -107.52 -2.96 CH4 CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. - H2(g) -10.73 -13.87 -3.14 H2 + H2(g) -32.23 -35.36 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. - O2(g) -54.19 -57.24 -3.05 O2 + O2(g) -11.19 -14.24 -3.05 O2 Reaction step 4. @@ -2967,20 +2967,20 @@ H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03 ----------------------------Description of solution---------------------------- pH = 3.207 Charge balance - pe = 2.249 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 403 + pe = 12.894 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 402 Density (g/cm3) = 1.00312 Volume (L) = 1.06438 Activity of water = 0.988 - Ionic strength = 6.390e-04 + Ionic strength = 6.388e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 2.199e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 7.297e-01 Temperature (deg C) = 50.00 Pressure (atm) = 46.91 - Electrical balance (eq) = -2.199e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 20 Total H = 1.109944e+02 Total O = 5.695624e+01 @@ -2989,29 +2989,29 @@ H2O(g) -0.73 1.860e-01 0.665 7.169e-03 9.040e-03 1.871e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.390e-04 6.209e-04 -3.194 -3.207 -0.013 0.00 - OH- 9.320e-11 9.043e-11 -10.031 -10.044 -0.013 -3.53 + H+ 6.388e-04 6.207e-04 -3.195 -3.207 -0.013 0.00 + OH- 9.326e-11 9.049e-11 -10.030 -10.043 -0.013 -3.86 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.20 -C(-4) 2.196e-23 - CH4 2.196e-23 2.196e-23 -22.658 -22.658 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.821 -107.821 0.000 32.22 C(4) 7.297e-01 CO2 7.290e-01 7.291e-01 -0.137 -0.137 0.000 25.82 - HCO3- 6.390e-04 6.203e-04 -3.194 -3.207 -0.013 25.34 - CO3-2 7.905e-11 7.020e-11 -10.102 -10.154 -0.052 -2.71 -H(0) 1.310e-14 - H2 6.552e-15 6.553e-15 -14.184 -14.184 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.619 -56.619 0.000 31.82 + HCO3- 6.388e-04 6.201e-04 -3.195 -3.208 -0.013 25.72 + CO3-2 7.915e-11 7.029e-11 -10.102 -10.153 -0.052 -3.07 +H(0) 6.711e-36 + H2 3.355e-36 3.356e-36 -35.474 -35.474 0.000 28.57 +O(0) 1.832e-14 + O2 9.160e-15 9.161e-15 -14.038 -14.038 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 47 atm) - CH4(g) -19.71 -22.66 -2.94 CH4 + CH4(g) -104.88 -107.82 -2.94 CH4 CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. - H2(g) -11.05 -14.18 -3.14 H2 + H2(g) -32.34 -35.47 -3.14 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. - O2(g) -53.56 -56.62 -3.06 O2 + O2(g) -10.98 -14.04 -3.06 O2 Reaction step 5. @@ -3058,20 +3058,20 @@ H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03 ----------------------------Description of solution---------------------------- pH = 3.171 Charge balance - pe = 2.621 Adjusted to redox equilibrium + pe = 12.930 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 438 Density (g/cm3) = 1.00578 Volume (L) = 1.07329 Activity of water = 0.985 - Ionic strength = 6.957e-04 + Ionic strength = 6.954e-04 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 2.184e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 8.571e-01 Temperature (deg C) = 50.00 Pressure (atm) = 59.16 - Electrical balance (eq) = -2.184e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 21 Total H = 1.109897e+02 Total O = 5.720858e+01 @@ -3080,29 +3080,29 @@ H2O(g) -0.67 2.136e-01 0.583 9.040e-03 1.139e-02 2.350e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.957e-04 6.752e-04 -3.158 -3.171 -0.013 0.00 - OH- 8.648e-11 8.380e-11 -10.063 -10.077 -0.014 -3.48 + H+ 6.954e-04 6.749e-04 -3.158 -3.171 -0.013 0.00 + OH- 8.656e-11 8.388e-11 -10.063 -10.076 -0.014 -3.87 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.19 -C(-4) 5.270e-26 - CH4 5.270e-26 5.270e-26 -25.278 -25.278 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.752 -107.752 0.000 32.22 C(4) 8.571e-01 CO2 8.564e-01 8.565e-01 -0.067 -0.067 0.000 25.93 - HCO3- 6.957e-04 6.745e-04 -3.158 -3.171 -0.013 25.37 - CO3-2 8.045e-11 7.110e-11 -10.094 -10.148 -0.054 -2.61 -H(0) 2.760e-15 - H2 1.380e-15 1.380e-15 -14.860 -14.860 0.000 28.56 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.279 -55.279 0.000 31.79 + HCO3- 6.954e-04 6.743e-04 -3.158 -3.171 -0.013 25.74 + CO3-2 8.058e-11 7.121e-11 -10.094 -10.147 -0.054 -2.97 +H(0) 6.645e-36 + H2 3.323e-36 3.323e-36 -35.479 -35.478 0.000 28.56 +O(0) 1.816e-14 + O2 9.078e-15 9.079e-15 -14.042 -14.042 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 59 atm) - CH4(g) -22.34 -25.28 -2.93 CH4 + CH4(g) -104.82 -107.75 -2.93 CH4 CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. - H2(g) -11.72 -14.86 -3.14 H2 + H2(g) -32.34 -35.48 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. - O2(g) -52.21 -55.28 -3.06 O2 + O2(g) -10.98 -14.04 -3.06 O2 Reaction step 6. @@ -3149,18 +3149,18 @@ H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance - pe = 2.205 Adjusted to redox equilibrium + pe = 12.958 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 462 Density (g/cm3) = 1.00768 Volume (L) = 1.07942 Activity of water = 0.984 - Ionic strength = 7.336e-04 + Ionic strength = 7.333e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 2.188e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 9.459e-01 Temperature (deg C) = 50.00 Pressure (atm) = 69.46 - Electrical balance (eq) = -2.188e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.109839e+02 @@ -3171,29 +3171,29 @@ H2O(g) -0.61 2.438e-01 0.513 1.139e-02 1.428e-02 2.890e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.336e-04 7.114e-04 -3.135 -3.148 -0.013 0.00 - OH- 8.269e-11 8.007e-11 -10.083 -10.097 -0.014 -3.45 + H+ 7.333e-04 7.111e-04 -3.135 -3.148 -0.013 0.00 + OH- 8.280e-11 8.018e-11 -10.082 -10.096 -0.014 -3.88 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.18 -C(-4) 1.858e-22 - CH4 1.858e-22 1.858e-22 -21.731 -21.731 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.760 -107.760 0.000 32.22 C(4) 9.459e-01 CO2 9.452e-01 9.453e-01 -0.024 -0.024 0.000 26.03 - HCO3- 7.336e-04 7.107e-04 -3.135 -3.148 -0.014 25.41 - CO3-2 8.157e-11 7.186e-11 -10.088 -10.143 -0.055 -2.53 -H(0) 2.059e-14 - H2 1.029e-14 1.029e-14 -13.987 -13.987 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.034 -57.034 0.000 31.77 + HCO3- 7.333e-04 7.104e-04 -3.135 -3.148 -0.014 25.75 + CO3-2 8.172e-11 7.199e-11 -10.088 -10.143 -0.055 -2.89 +H(0) 6.402e-36 + H2 3.201e-36 3.202e-36 -35.495 -35.495 0.000 28.55 +O(0) 1.911e-14 + O2 9.553e-15 9.554e-15 -14.020 -14.020 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 69 atm) - CH4(g) -18.81 -21.73 -2.92 CH4 + CH4(g) -104.84 -107.76 -2.92 CH4 CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. - H2(g) -10.85 -13.99 -3.14 H2 + H2(g) -32.36 -35.49 -3.14 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. - O2(g) -53.96 -57.03 -3.07 O2 + O2(g) -10.95 -14.02 -3.07 O2 Reaction step 7. @@ -3240,20 +3240,20 @@ H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance - pe = 2.261 Adjusted to redox equilibrium + pe = 12.931 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 478 Density (g/cm3) = 1.00901 Volume (L) = 1.08355 Activity of water = 0.983 - Ionic strength = 7.592e-04 + Ionic strength = 7.588e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 2.189e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.007e+00 Temperature (deg C) = 50.00 Pressure (atm) = 77.92 - Electrical balance (eq) = -2.188e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 31 Total H = 1.109769e+02 Total O = 5.750161e+01 @@ -3262,29 +3262,29 @@ H2O(g) -0.56 2.762e-01 0.455 1.428e-02 1.776e-02 3.484e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.592e-04 7.359e-04 -3.120 -3.133 -0.014 0.00 - OH- 8.044e-11 7.785e-11 -10.095 -10.109 -0.014 -3.42 + H+ 7.588e-04 7.355e-04 -3.120 -3.133 -0.014 0.00 + OH- 8.057e-11 7.798e-11 -10.094 -10.108 -0.014 -3.89 H2O 5.551e+01 9.829e-01 1.744 -0.008 0.000 18.17 -C(-4) 9.181e-23 - CH4 9.181e-23 9.182e-23 -22.037 -22.037 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.399 -107.399 0.000 32.22 C(4) 1.007e+00 CO2 1.006e+00 1.006e+00 0.003 0.003 0.000 26.11 - HCO3- 7.592e-04 7.352e-04 -3.120 -3.134 -0.014 25.43 - CO3-2 8.246e-11 7.250e-11 -10.084 -10.140 -0.056 -2.47 -H(0) 1.689e-14 - H2 8.443e-15 8.445e-15 -14.073 -14.073 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.870 -56.870 0.000 31.75 + HCO3- 7.588e-04 7.348e-04 -3.120 -3.134 -0.014 25.77 + CO3-2 8.262e-11 7.264e-11 -10.083 -10.139 -0.056 -2.82 +H(0) 7.710e-36 + H2 3.855e-36 3.856e-36 -35.414 -35.414 0.000 28.55 +O(0) 1.293e-14 + O2 6.464e-15 6.465e-15 -14.189 -14.189 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 78 atm) - CH4(g) -19.12 -22.04 -2.92 CH4 + CH4(g) -104.48 -107.40 -2.92 CH4 CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. - H2(g) -10.94 -14.07 -3.14 H2 + H2(g) -32.28 -35.41 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. - O2(g) -53.79 -56.87 -3.08 O2 + O2(g) -11.11 -14.19 -3.08 O2 Reaction step 8. @@ -3330,21 +3330,21 @@ H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03 ----------------------------Description of solution---------------------------- - pH = 3.123 Charge balance - pe = 2.154 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 489 + pH = 3.124 Charge balance + pe = 12.893 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 488 Density (g/cm3) = 1.00995 Volume (L) = 1.08631 Activity of water = 0.982 - Ionic strength = 7.768e-04 + Ionic strength = 7.764e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 2.190e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.049e+00 Temperature (deg C) = 50.00 Pressure (atm) = 84.81 - Electrical balance (eq) = -2.189e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 35 Total H = 1.109687e+02 Total O = 5.758104e+01 @@ -3353,29 +3353,29 @@ H2O(g) -0.51 3.108e-01 0.406 1.776e-02 2.189e-02 4.125e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.768e-04 7.526e-04 -3.110 -3.123 -0.014 0.00 - OH- 7.906e-11 7.649e-11 -10.102 -10.116 -0.014 -3.39 + H+ 7.764e-04 7.523e-04 -3.110 -3.124 -0.014 0.00 + OH- 7.920e-11 7.662e-11 -10.101 -10.116 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.17 -C(-4) 8.080e-22 - CH4 8.080e-22 8.081e-22 -21.093 -21.093 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.006 -107.006 0.000 32.22 C(4) 1.049e+00 CO2 1.048e+00 1.048e+00 0.020 0.020 0.000 26.18 - HCO3- 7.768e-04 7.519e-04 -3.110 -3.124 -0.014 25.45 - CO3-2 8.316e-11 7.302e-11 -10.080 -10.137 -0.056 -2.41 -H(0) 2.864e-14 - H2 1.432e-14 1.432e-14 -13.844 -13.844 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.336 -57.336 0.000 31.74 + HCO3- 7.764e-04 7.515e-04 -3.110 -3.124 -0.014 25.78 + CO3-2 8.333e-11 7.317e-11 -10.079 -10.136 -0.056 -2.76 +H(0) 9.520e-36 + H2 4.760e-36 4.761e-36 -35.322 -35.322 0.000 28.55 +O(0) 8.352e-15 + O2 4.176e-15 4.177e-15 -14.379 -14.379 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 85 atm) - CH4(g) -18.18 -21.09 -2.91 CH4 + CH4(g) -104.10 -107.01 -2.91 CH4 CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. - H2(g) -10.71 -13.84 -3.14 H2 + H2(g) -32.19 -35.32 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. - O2(g) -54.26 -57.34 -3.08 O2 + O2(g) -11.30 -14.38 -3.08 O2 Reaction step 9. @@ -3422,20 +3422,20 @@ H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance - pe = 2.184 Adjusted to redox equilibrium + pe = 12.927 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 496 Density (g/cm3) = 1.01063 Volume (L) = 1.08818 Activity of water = 0.982 - Ionic strength = 7.891e-04 + Ionic strength = 7.887e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 2.194e-10 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.078e+00 Temperature (deg C) = 50.00 Pressure (atm) = 90.48 - Electrical balance (eq) = -2.193e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 31 Total H = 1.109590e+02 Total O = 5.763458e+01 @@ -3444,29 +3444,29 @@ H2O(g) -0.46 3.475e-01 0.365 2.189e-02 2.669e-02 4.804e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.891e-04 7.645e-04 -3.103 -3.117 -0.014 0.00 - OH- 7.817e-11 7.560e-11 -10.107 -10.121 -0.014 -3.37 + H+ 7.887e-04 7.641e-04 -3.103 -3.117 -0.014 0.00 + OH- 7.832e-11 7.576e-11 -10.106 -10.121 -0.014 -3.90 H2O 5.551e+01 9.817e-01 1.744 -0.008 0.000 18.16 -C(-4) 5.353e-22 - CH4 5.353e-22 5.354e-22 -21.271 -21.271 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.213 -107.213 0.000 32.22 C(4) 1.078e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 26.23 - HCO3- 7.891e-04 7.637e-04 -3.103 -3.117 -0.014 25.47 - CO3-2 8.373e-11 7.344e-11 -10.077 -10.134 -0.057 -2.37 -H(0) 2.556e-14 - H2 1.278e-14 1.278e-14 -13.893 -13.893 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.242 -57.242 0.000 31.72 + HCO3- 7.887e-04 7.633e-04 -3.103 -3.117 -0.014 25.78 + CO3-2 8.391e-11 7.361e-11 -10.076 -10.133 -0.057 -2.72 +H(0) 8.359e-36 + H2 4.179e-36 4.180e-36 -35.379 -35.379 0.000 28.54 +O(0) 1.070e-14 + O2 5.352e-15 5.353e-15 -14.271 -14.271 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 90 atm) - CH4(g) -18.37 -21.27 -2.90 CH4 - CO2(g) 1.70 0.03 -1.67 CO2 Pressure 90.1 atm, phi 0.648. - H2(g) -10.76 -13.89 -3.14 H2 + CH4(g) -104.31 -107.21 -2.90 CH4 + CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648. + H2(g) -32.24 -35.38 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. - O2(g) -54.16 -57.24 -3.08 O2 + O2(g) -11.19 -14.27 -3.08 O2 Reaction step 10. @@ -3513,20 +3513,20 @@ H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 2.133 Adjusted to redox equilibrium + pe = 12.999 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 502 Density (g/cm3) = 1.01115 Volume (L) = 1.08948 Activity of water = 0.981 - Ionic strength = 7.983e-04 + Ionic strength = 7.979e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 2.194e-10 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.100e+00 Temperature (deg C) = 50.00 Pressure (atm) = 95.31 - Electrical balance (eq) = -2.192e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 39 Total H = 1.109480e+02 Total O = 5.767171e+01 @@ -3535,29 +3535,29 @@ H2O(g) -0.41 3.869e-01 0.328 2.669e-02 3.221e-02 5.513e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.983e-04 7.733e-04 -3.098 -3.112 -0.014 0.00 - OH- 7.756e-11 7.501e-11 -10.110 -10.125 -0.015 -3.36 + H+ 7.979e-04 7.729e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.773e-11 7.517e-11 -10.109 -10.124 -0.015 -3.91 H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.16 -C(-4) 1.538e-21 - CH4 1.538e-21 1.538e-21 -20.813 -20.813 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.742 -107.742 0.000 32.22 C(4) 1.100e+00 CO2 1.099e+00 1.099e+00 0.041 0.041 0.000 26.27 - HCO3- 7.983e-04 7.725e-04 -3.098 -3.112 -0.014 25.49 - CO3-2 8.420e-11 7.381e-11 -10.075 -10.132 -0.057 -2.33 -H(0) 3.300e-14 - H2 1.650e-14 1.650e-14 -13.783 -13.782 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.469 -57.469 0.000 31.71 + HCO3- 7.979e-04 7.721e-04 -3.098 -3.112 -0.014 25.79 + CO3-2 8.440e-11 7.398e-11 -10.074 -10.131 -0.057 -2.68 +H(0) 6.114e-36 + H2 3.057e-36 3.057e-36 -35.515 -35.515 0.000 28.54 +O(0) 1.980e-14 + O2 9.902e-15 9.904e-15 -14.004 -14.004 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 95 atm) - CH4(g) -17.91 -20.81 -2.90 CH4 + CH4(g) -104.84 -107.74 -2.90 CH4 CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. - H2(g) -10.65 -13.78 -3.14 H2 + H2(g) -32.38 -35.51 -3.14 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. - O2(g) -54.38 -57.47 -3.09 O2 + O2(g) -10.92 -14.00 -3.09 O2 Reaction step 11. @@ -3604,51 +3604,51 @@ H2O(g) -0.37 4.297e-01 0.296 3.221e-02 3.845e-02 6.244e-03 ----------------------------Description of solution---------------------------- pH = 3.108 Charge balance - pe = 2.072 Adjusted to redox equilibrium + pe = 12.970 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 507 Density (g/cm3) = 1.01158 Volume (L) = 1.09046 Activity of water = 0.981 - Ionic strength = 8.058e-04 + Ionic strength = 8.053e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 2.194e-10 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.117e+00 Temperature (deg C) = 50.00 Pressure (atm) = 99.73 - Electrical balance (eq) = -2.193e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 39 Total H = 1.109355e+02 - Total O = 5.769921e+01 + Total O = 5.769920e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.058e-04 7.804e-04 -3.094 -3.108 -0.014 0.00 - OH- 7.711e-11 7.456e-11 -10.113 -10.127 -0.015 -3.34 + H+ 8.053e-04 7.800e-04 -3.094 -3.108 -0.014 0.00 + OH- 7.730e-11 7.474e-11 -10.112 -10.126 -0.015 -3.91 H2O 5.551e+01 9.810e-01 1.744 -0.008 0.000 18.16 -C(-4) 5.123e-21 - CH4 5.123e-21 5.124e-21 -20.290 -20.290 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.477 -107.477 0.000 32.22 C(4) 1.117e+00 CO2 1.116e+00 1.116e+00 0.048 0.048 0.000 26.31 - HCO3- 8.058e-04 7.796e-04 -3.094 -3.108 -0.014 25.50 - CO3-2 8.463e-11 7.415e-11 -10.072 -10.130 -0.057 -2.30 -H(0) 4.427e-14 - H2 2.213e-14 2.214e-14 -13.655 -13.655 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.728 -57.728 0.000 31.70 + HCO3- 8.053e-04 7.792e-04 -3.094 -3.108 -0.014 25.80 + CO3-2 8.483e-11 7.433e-11 -10.071 -10.129 -0.057 -2.65 +H(0) 7.071e-36 + H2 3.535e-36 3.536e-36 -35.452 -35.451 0.000 28.54 +O(0) 1.467e-14 + O2 7.333e-15 7.335e-15 -14.135 -14.135 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 100 atm) - CH4(g) -17.39 -20.29 -2.90 CH4 + CH4(g) -104.58 -107.48 -2.90 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. - H2(g) -10.52 -13.65 -3.14 H2 + H2(g) -32.32 -35.45 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. - O2(g) -54.64 -57.73 -3.09 O2 + O2(g) -11.05 -14.13 -3.09 O2 Reaction step 12. @@ -3695,20 +3695,20 @@ H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 2.246 Adjusted to redox equilibrium + pe = 12.985 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 511 Density (g/cm3) = 1.01198 Volume (L) = 1.09127 Activity of water = 0.981 - Ionic strength = 8.125e-04 + Ionic strength = 8.120e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 2.205e-10 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.131e+00 Temperature (deg C) = 50.00 Pressure (atm) = 104.19 - Electrical balance (eq) = -2.203e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 35 Total H = 1.109216e+02 Total O = 5.772189e+01 @@ -3717,29 +3717,29 @@ H2O(g) -0.32 4.774e-01 0.268 3.845e-02 4.543e-02 6.985e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.125e-04 7.868e-04 -3.090 -3.104 -0.014 0.00 - OH- 7.674e-11 7.420e-11 -10.115 -10.130 -0.015 -3.32 + H+ 8.120e-04 7.864e-04 -3.090 -3.104 -0.014 0.00 + OH- 7.694e-11 7.439e-11 -10.114 -10.128 -0.015 -3.92 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.15 -C(-4) 2.216e-22 - CH4 2.216e-22 2.216e-22 -21.654 -21.654 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.566 -107.566 0.000 32.22 C(4) 1.131e+00 CO2 1.131e+00 1.131e+00 0.053 0.053 0.000 26.35 - HCO3- 8.125e-04 7.860e-04 -3.090 -3.105 -0.014 25.51 - CO3-2 8.507e-11 7.449e-11 -10.070 -10.128 -0.058 -2.27 -H(0) 2.006e-14 - H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.044 -57.044 0.000 31.69 + HCO3- 8.120e-04 7.855e-04 -3.090 -3.105 -0.014 25.80 + CO3-2 8.527e-11 7.467e-11 -10.069 -10.127 -0.058 -2.61 +H(0) 6.672e-36 + H2 3.336e-36 3.337e-36 -35.477 -35.477 0.000 28.54 +O(0) 1.632e-14 + O2 8.160e-15 8.161e-15 -14.088 -14.088 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 104 atm) - CH4(g) -18.76 -21.65 -2.89 CH4 + CH4(g) -104.67 -107.57 -2.89 CH4 CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. - H2(g) -10.86 -14.00 -3.14 H2 + H2(g) -32.34 -35.48 -3.14 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. - O2(g) -53.95 -57.04 -3.09 O2 + O2(g) -11.00 -14.09 -3.09 O2 Reaction step 13. @@ -3786,20 +3786,20 @@ H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance - pe = 2.161 Adjusted to redox equilibrium + pe = 12.853 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 515 Density (g/cm3) = 1.01238 Volume (L) = 1.09203 Activity of water = 0.981 - Ionic strength = 8.193e-04 + Ionic strength = 8.188e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 2.211e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.146e+00 Temperature (deg C) = 50.00 Pressure (atm) = 109.15 - Electrical balance (eq) = -2.209e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 35 Total H = 1.109061e+02 Total O = 5.774322e+01 @@ -3808,29 +3808,29 @@ H2O(g) -0.27 5.319e-01 0.241 4.543e-02 5.316e-02 7.726e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.193e-04 7.933e-04 -3.087 -3.101 -0.014 0.00 - OH- 7.641e-11 7.386e-11 -10.117 -10.132 -0.015 -3.31 + H+ 8.188e-04 7.928e-04 -3.087 -3.101 -0.014 0.00 + OH- 7.662e-11 7.407e-11 -10.116 -10.130 -0.015 -3.92 H2O 5.551e+01 9.805e-01 1.744 -0.009 0.000 18.15 -C(-4) 1.153e-21 - CH4 1.153e-21 1.153e-21 -20.938 -20.938 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.477 -106.477 0.000 32.22 C(4) 1.146e+00 CO2 1.145e+00 1.146e+00 0.059 0.059 0.000 26.40 - HCO3- 8.193e-04 7.924e-04 -3.087 -3.101 -0.014 25.53 - CO3-2 8.554e-11 7.487e-11 -10.068 -10.126 -0.058 -2.23 -H(0) 3.008e-14 - H2 1.504e-14 1.504e-14 -13.823 -13.823 0.000 28.54 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.401 -57.401 0.000 31.68 + HCO3- 8.188e-04 7.920e-04 -3.087 -3.101 -0.014 25.81 + CO3-2 8.576e-11 7.506e-11 -10.067 -10.125 -0.058 -2.57 +H(0) 1.240e-35 + H2 6.202e-36 6.203e-36 -35.207 -35.207 0.000 28.54 +O(0) 4.674e-15 + O2 2.337e-15 2.337e-15 -14.631 -14.631 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 109 atm) - CH4(g) -18.05 -20.94 -2.89 CH4 + CH4(g) -103.59 -106.48 -2.89 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. - H2(g) -10.69 -13.82 -3.14 H2 + H2(g) -32.07 -35.21 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. - O2(g) -54.31 -57.40 -3.09 O2 + O2(g) -11.54 -14.63 -3.09 O2 Reaction step 14. @@ -3877,20 +3877,20 @@ H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 2.178 Adjusted to redox equilibrium + pe = 2.580 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 520 Density (g/cm3) = 1.01284 Volume (L) = 1.09282 Activity of water = 0.980 - Ionic strength = 8.267e-04 + Ionic strength = 8.262e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 2.187e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.162e+00 Temperature (deg C) = 50.00 Pressure (atm) = 115.11 - Electrical balance (eq) = -2.185e-10 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 81 Total H = 1.108892e+02 Total O = 5.776576e+01 @@ -3899,29 +3899,29 @@ H2O(g) -0.22 5.959e-01 0.216 5.316e-02 6.161e-02 8.453e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.267e-04 8.003e-04 -3.083 -3.097 -0.014 0.00 - OH- 7.608e-11 7.354e-11 -10.119 -10.133 -0.015 -3.29 + H+ 8.262e-04 7.999e-04 -3.083 -3.097 -0.014 0.00 + OH- 7.632e-11 7.376e-11 -10.117 -10.132 -0.015 -3.93 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 18.14 -C(-4) 8.955e-22 - CH4 8.955e-22 8.957e-22 -21.048 -21.048 0.000 32.22 +C(-4) 5.432e-25 + CH4 5.432e-25 5.433e-25 -24.265 -24.265 0.000 32.22 C(4) 1.162e+00 CO2 1.161e+00 1.161e+00 0.065 0.065 0.000 26.45 - HCO3- 8.267e-04 7.995e-04 -3.083 -3.097 -0.015 25.55 - CO3-2 8.611e-11 7.533e-11 -10.065 -10.123 -0.058 -2.19 -H(0) 2.803e-14 - H2 1.401e-14 1.402e-14 -13.853 -13.853 0.000 28.53 + HCO3- 8.262e-04 7.990e-04 -3.083 -3.097 -0.015 25.82 + CO3-2 8.634e-11 7.553e-11 -10.064 -10.122 -0.058 -2.53 +H(0) 4.399e-15 + H2 2.199e-15 2.200e-15 -14.658 -14.658 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.345 -57.345 0.000 31.67 + O2 0.000e+00 0.000e+00 -55.736 -55.736 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 115 atm) - CH4(g) -18.17 -21.05 -2.88 CH4 + CH4(g) -21.38 -24.26 -2.88 CH4 CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. - H2(g) -10.72 -13.85 -3.14 H2 + H2(g) -11.52 -14.66 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. - O2(g) -54.25 -57.34 -3.10 O2 + O2(g) -52.64 -55.74 -3.10 O2 Reaction step 15. @@ -3967,21 +3967,21 @@ H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03 ----------------------------Description of solution---------------------------- - pH = 3.092 Charge balance - pe = 2.184 Adjusted to redox equilibrium + pH = 3.093 Charge balance + pe = 12.857 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 525 Density (g/cm3) = 1.01337 Volume (L) = 1.09368 Activity of water = 0.980 - Ionic strength = 8.352e-04 + Ionic strength = 8.347e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.180e+00 Temperature (deg C) = 50.00 Pressure (atm) = 122.59 - Electrical balance (eq) = -2.180e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 34 Total H = 1.108709e+02 Total O = 5.779145e+01 @@ -3990,29 +3990,29 @@ H2O(g) -0.17 6.729e-01 0.192 6.161e-02 7.076e-02 9.149e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.352e-04 8.085e-04 -3.078 -3.092 -0.014 0.00 - OH- 7.575e-11 7.320e-11 -10.121 -10.135 -0.015 -3.26 + H+ 8.347e-04 8.080e-04 -3.078 -3.093 -0.014 0.00 + OH- 7.601e-11 7.345e-11 -10.119 -10.134 -0.015 -3.93 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.14 -C(-4) 8.797e-22 - CH4 8.797e-22 8.799e-22 -21.056 -21.056 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.440 -106.440 0.000 32.22 C(4) 1.180e+00 CO2 1.179e+00 1.179e+00 0.071 0.071 0.000 26.52 - HCO3- 8.352e-04 8.076e-04 -3.078 -3.093 -0.015 25.57 - CO3-2 8.683e-11 7.591e-11 -10.061 -10.120 -0.058 -2.13 -H(0) 2.765e-14 - H2 1.383e-14 1.383e-14 -13.859 -13.859 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.340 -57.340 0.000 31.65 + HCO3- 8.347e-04 8.072e-04 -3.078 -3.093 -0.015 25.83 + CO3-2 8.706e-11 7.612e-11 -10.060 -10.119 -0.058 -2.47 +H(0) 1.246e-35 + H2 6.230e-36 6.231e-36 -35.205 -35.205 0.000 28.53 +O(0) 4.505e-15 + O2 2.252e-15 2.253e-15 -14.647 -14.647 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 123 atm) - CH4(g) -18.18 -21.06 -2.88 CH4 + CH4(g) -103.57 -106.44 -2.87 CH4 CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. - H2(g) -10.72 -13.86 -3.14 H2 + H2(g) -32.07 -35.21 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. - O2(g) -54.24 -57.34 -3.10 O2 + O2(g) -11.55 -14.65 -3.10 O2 Reaction step 16. @@ -4059,20 +4059,20 @@ H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance - pe = 2.322 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 532 + pe = 12.883 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 531 Density (g/cm3) = 1.01401 Volume (L) = 1.09466 Activity of water = 0.980 - Ionic strength = 8.454e-04 + Ionic strength = 8.449e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 2.185e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.200e+00 Temperature (deg C) = 50.00 Pressure (atm) = 132.19 - Electrical balance (eq) = -2.181e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 22 Total H = 1.108513e+02 Total O = 5.782185e+01 @@ -4081,29 +4081,29 @@ H2O(g) -0.12 7.671e-01 0.170 7.076e-02 8.056e-02 9.798e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.454e-04 8.182e-04 -3.073 -3.087 -0.014 0.00 - OH- 7.540e-11 7.286e-11 -10.123 -10.138 -0.015 -3.23 + H+ 8.449e-04 8.177e-04 -3.073 -3.087 -0.014 0.00 + OH- 7.569e-11 7.314e-11 -10.121 -10.136 -0.015 -3.94 H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.13 -C(-4) 7.661e-23 - CH4 7.661e-23 7.662e-23 -22.116 -22.116 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.605 -106.604 0.000 32.22 C(4) 1.200e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 26.61 - HCO3- 8.454e-04 8.173e-04 -3.073 -3.088 -0.015 25.60 - CO3-2 8.775e-11 7.666e-11 -10.057 -10.115 -0.059 -2.06 -H(0) 1.486e-14 - H2 7.428e-15 7.430e-15 -14.129 -14.129 0.000 28.53 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.809 -56.809 0.000 31.63 + HCO3- 8.449e-04 8.168e-04 -3.073 -3.088 -0.015 25.84 + CO3-2 8.799e-11 7.688e-11 -10.056 -10.114 -0.059 -2.40 +H(0) 1.121e-35 + H2 5.606e-36 5.607e-36 -35.251 -35.251 0.000 28.53 +O(0) 5.455e-15 + O2 2.728e-15 2.728e-15 -14.564 -14.564 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 132 atm) - CH4(g) -19.25 -22.12 -2.87 CH4 + CH4(g) -103.74 -106.60 -2.87 CH4 CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. - H2(g) -10.99 -14.13 -3.14 H2 + H2(g) -32.11 -35.25 -3.14 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. - O2(g) -53.70 -56.81 -3.11 O2 + O2(g) -11.46 -14.56 -3.11 O2 Reaction step 17. @@ -4150,18 +4150,18 @@ H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02 ----------------------------Description of solution---------------------------- pH = 3.081 Charge balance - pe = 2.246 Adjusted to redox equilibrium + pe = 13.007 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 539 Density (g/cm3) = 1.01478 Volume (L) = 1.09578 Activity of water = 0.979 - Ionic strength = 8.577e-04 + Ionic strength = 8.571e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.224e+00 Temperature (deg C) = 50.00 Pressure (atm) = 144.55 - Electrical balance (eq) = -2.179e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 Total H = 1.108306e+02 @@ -4172,29 +4172,29 @@ H2O(g) -0.05 8.840e-01 0.148 8.056e-02 9.094e-02 1.038e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.577e-04 8.299e-04 -3.067 -3.081 -0.014 0.00 - OH- 7.505e-11 7.250e-11 -10.125 -10.140 -0.015 -3.19 + H+ 8.571e-04 8.294e-04 -3.067 -3.081 -0.014 0.00 + OH- 7.538e-11 7.282e-11 -10.123 -10.138 -0.015 -3.96 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.12 -C(-4) 3.463e-22 - CH4 3.463e-22 3.463e-22 -21.461 -21.461 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.547 -107.547 0.000 32.22 C(4) 1.224e+00 CO2 1.223e+00 1.223e+00 0.087 0.087 0.000 26.72 - HCO3- 8.577e-04 8.290e-04 -3.067 -3.081 -0.015 25.63 - CO3-2 8.893e-11 7.763e-11 -10.051 -10.110 -0.059 -1.97 -H(0) 2.137e-14 - H2 1.068e-14 1.069e-14 -13.971 -13.971 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -57.135 -57.135 0.000 31.61 + HCO3- 8.571e-04 8.285e-04 -3.067 -3.082 -0.015 25.86 + CO3-2 8.920e-11 7.786e-11 -10.050 -10.109 -0.059 -2.30 +H(0) 6.429e-36 + H2 3.215e-36 3.215e-36 -35.493 -35.493 0.000 28.52 +O(0) 1.618e-14 + O2 8.090e-15 8.091e-15 -14.092 -14.092 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 145 atm) - CH4(g) -18.61 -21.46 -2.86 CH4 - CO2(g) 1.74 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. - H2(g) -10.83 -13.97 -3.14 H2 + CH4(g) -104.69 -107.55 -2.85 CH4 + CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. + H2(g) -32.36 -35.49 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. - O2(g) -54.02 -57.14 -3.12 O2 + O2(g) -10.98 -14.09 -3.12 O2 Reaction step 18. @@ -4241,20 +4241,20 @@ H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02 ----------------------------Description of solution---------------------------- pH = 3.074 Charge balance - pe = 12.981 Adjusted to redox equilibrium + pe = 13.247 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 548 Density (g/cm3) = 1.01572 Volume (L) = 1.09707 Activity of water = 0.979 - Ionic strength = 8.725e-04 + Ionic strength = 8.719e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 2.246e-10 + Total alkalinity (eq/kg) = 1.225e-09 Total CO2 (mol/kg) = 1.251e+00 Temperature (deg C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -2.242e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 + Iterations = 55 Total H = 1.108088e+02 Total O = 5.790177e+01 @@ -4263,29 +4263,29 @@ H2O(g) 0.01 1.030e+00 0.129 9.094e-02 1.018e-01 1.087e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.725e-04 8.440e-04 -3.059 -3.074 -0.014 0.00 - OH- 7.469e-11 7.213e-11 -10.127 -10.142 -0.015 -3.14 + H+ 8.719e-04 8.435e-04 -3.060 -3.074 -0.014 0.00 + OH- 7.509e-11 7.252e-11 -10.124 -10.140 -0.015 -3.97 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.11 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.281 -107.280 0.000 32.22 + CH4 0.000e+00 0.000e+00 -109.407 -109.407 0.000 32.22 C(4) 1.251e+00 CO2 1.250e+00 1.250e+00 0.097 0.097 0.000 26.86 - HCO3- 8.725e-04 8.431e-04 -3.059 -3.074 -0.015 25.68 - CO3-2 9.046e-11 7.888e-11 -10.044 -10.103 -0.059 -1.86 -H(0) 7.370e-36 - H2 3.685e-36 3.686e-36 -35.434 -35.433 0.000 28.51 -O(0) 1.192e-14 - O2 5.962e-15 5.963e-15 -14.225 -14.225 0.000 31.58 + HCO3- 8.719e-04 8.426e-04 -3.060 -3.074 -0.015 25.88 + CO3-2 9.074e-11 7.913e-11 -10.042 -10.102 -0.059 -2.18 +H(0) 2.167e-36 + H2 1.084e-36 1.084e-36 -35.965 -35.965 0.000 28.51 +O(0) 1.379e-13 + O2 6.893e-14 6.895e-14 -13.162 -13.161 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 160 atm) - CH4(g) -104.44 -107.28 -2.84 CH4 + CH4(g) -106.57 -109.41 -2.84 CH4 CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. - H2(g) -32.30 -35.43 -3.14 H2 + H2(g) -32.83 -35.97 -3.14 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. - O2(g) -11.10 -14.22 -3.12 O2 + O2(g) -10.04 -13.16 -3.12 O2 Reaction step 19. @@ -4332,20 +4332,20 @@ H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02 ----------------------------Description of solution---------------------------- pH = 3.065 Charge balance - pe = 13.017 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 560 + pe = 13.253 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 559 Density (g/cm3) = 1.01686 Volume (L) = 1.09852 Activity of water = 0.978 - Ionic strength = 8.903e-04 + Ionic strength = 8.898e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 2.243e-10 + Total alkalinity (eq/kg) = 1.226e-09 Total CO2 (mol/kg) = 1.283e+00 Temperature (deg C) = 50.00 Pressure (atm) = 180.54 - Electrical balance (eq) = -2.238e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 70 + Iterations = 71 Total H = 1.107863e+02 Total O = 5.795340e+01 @@ -4354,29 +4354,29 @@ H2O(g) 0.08 1.213e+00 0.111 1.018e-01 1.131e-01 1.125e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.903e-04 8.610e-04 -3.050 -3.065 -0.015 0.00 - OH- 7.435e-11 7.178e-11 -10.129 -10.144 -0.015 -3.07 + H+ 8.898e-04 8.606e-04 -3.051 -3.065 -0.014 0.00 + OH- 7.484e-11 7.225e-11 -10.126 -10.141 -0.015 -3.99 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.09 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.502 -107.502 0.000 32.22 + CH4 0.000e+00 0.000e+00 -109.387 -109.387 0.000 32.22 C(4) 1.283e+00 CO2 1.282e+00 1.282e+00 0.108 0.108 0.000 27.03 - HCO3- 8.903e-04 8.601e-04 -3.050 -3.065 -0.015 25.74 - CO3-2 9.243e-11 8.050e-11 -10.034 -10.094 -0.060 -1.71 -H(0) 6.356e-36 - H2 3.178e-36 3.179e-36 -35.498 -35.498 0.000 28.51 -O(0) 1.539e-14 - O2 7.695e-15 7.697e-15 -14.114 -14.114 0.000 31.53 + HCO3- 8.898e-04 8.596e-04 -3.051 -3.066 -0.015 25.90 + CO3-2 9.273e-11 8.077e-11 -10.033 -10.093 -0.060 -2.03 +H(0) 2.147e-36 + H2 1.074e-36 1.074e-36 -35.969 -35.969 0.000 28.51 +O(0) 1.348e-13 + O2 6.742e-14 6.743e-14 -13.171 -13.171 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 181 atm) - CH4(g) -104.68 -107.50 -2.82 CH4 + CH4(g) -106.56 -109.39 -2.82 CH4 CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. - H2(g) -32.36 -35.50 -3.14 H2 + H2(g) -32.83 -35.97 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. - O2(g) -10.98 -14.11 -3.14 O2 + O2(g) -10.03 -13.17 -3.14 O2 Reaction step 20. @@ -4423,20 +4423,20 @@ H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02 ----------------------------Description of solution---------------------------- pH = 3.055 Charge balance - pe = 12.900 Adjusted to redox equilibrium + pe = 13.270 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 573 Density (g/cm3) = 1.01821 Volume (L) = 1.10015 Activity of water = 0.978 - Ionic strength = 9.117e-04 + Ionic strength = 9.113e-04 Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 2.241e-10 + Total alkalinity (eq/kg) = 1.226e-09 Total CO2 (mol/kg) = 1.319e+00 Temperature (deg C) = 50.00 Pressure (atm) = 205.97 - Electrical balance (eq) = -2.236e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 79 + Iterations = 77 Total H = 1.107633e+02 Total O = 5.801399e+01 @@ -4445,29 +4445,29 @@ H2O(g) 0.16 1.441e+00 0.095 1.131e-01 1.246e-01 1.149e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.117e-04 8.815e-04 -3.040 -3.055 -0.015 0.00 - OH- 7.404e-11 7.145e-11 -10.131 -10.146 -0.015 -2.99 + H+ 9.113e-04 8.811e-04 -3.040 -3.055 -0.015 0.00 + OH- 7.464e-11 7.204e-11 -10.127 -10.142 -0.015 -4.01 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.485 -106.485 0.000 32.22 + CH4 0.000e+00 0.000e+00 -109.447 -109.447 0.000 32.22 C(4) 1.319e+00 CO2 1.318e+00 1.319e+00 0.120 0.120 0.000 27.25 - HCO3- 9.117e-04 8.805e-04 -3.040 -3.055 -0.015 25.81 - CO3-2 9.494e-11 8.258e-11 -10.023 -10.083 -0.061 -1.53 -H(0) 1.113e-35 - H2 5.565e-36 5.566e-36 -35.255 -35.254 0.000 28.49 -O(0) 4.770e-15 - O2 2.385e-15 2.385e-15 -14.623 -14.622 0.000 31.48 + HCO3- 9.113e-04 8.800e-04 -3.040 -3.055 -0.015 25.94 + CO3-2 9.526e-11 8.286e-11 -10.021 -10.082 -0.061 -1.85 +H(0) 2.023e-36 + H2 1.011e-36 1.011e-36 -35.995 -35.995 0.000 28.49 +O(0) 1.444e-13 + O2 7.221e-14 7.222e-14 -13.141 -13.141 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 206 atm) - CH4(g) -103.68 -106.49 -2.80 CH4 + CH4(g) -106.65 -109.45 -2.80 CH4 CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. - H2(g) -32.12 -35.25 -3.14 H2 + H2(g) -32.86 -36.00 -3.14 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. - O2(g) -11.47 -14.62 -3.15 O2 + O2(g) -9.99 -13.14 -3.15 O2 Reaction step 21. @@ -4514,20 +4514,20 @@ H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02 ----------------------------Description of solution---------------------------- pH = 3.043 Charge balance - pe = 12.957 Adjusted to redox equilibrium + pe = 13.274 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 589 Density (g/cm3) = 1.01982 Volume (L) = 1.10194 Activity of water = 0.977 - Ionic strength = 9.375e-04 + Ionic strength = 9.371e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 2.240e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.360e+00 Temperature (deg C) = 50.00 Pressure (atm) = 237.81 - Electrical balance (eq) = -2.234e-10 + Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 + Iterations = 89 Total H = 1.107402e+02 Total O = 5.808417e+01 @@ -4536,29 +4536,29 @@ H2O(g) 0.24 1.724e+00 0.081 1.246e-01 1.361e-01 1.157e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.375e-04 9.060e-04 -3.028 -3.043 -0.015 0.00 - OH- 7.377e-11 7.117e-11 -10.132 -10.148 -0.016 -2.89 + H+ 9.371e-04 9.057e-04 -3.028 -3.043 -0.015 0.00 + OH- 7.454e-11 7.191e-11 -10.128 -10.143 -0.016 -4.04 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.852 -106.852 0.000 32.22 + CH4 0.000e+00 0.000e+00 -109.393 -109.392 0.000 32.22 C(4) 1.360e+00 CO2 1.359e+00 1.360e+00 0.133 0.133 0.000 27.52 - HCO3- 9.375e-04 9.050e-04 -3.028 -3.043 -0.015 25.90 - CO3-2 9.815e-11 8.524e-11 -10.008 -10.069 -0.061 -1.31 -H(0) 8.739e-36 - H2 4.369e-36 4.370e-36 -35.360 -35.359 0.000 28.48 -O(0) 7.257e-15 - O2 3.628e-15 3.629e-15 -14.440 -14.440 0.000 31.42 + HCO3- 9.371e-04 9.046e-04 -3.028 -3.044 -0.015 25.98 + CO3-2 9.849e-11 8.553e-11 -10.007 -10.068 -0.061 -1.62 +H(0) 2.025e-36 + H2 1.012e-36 1.013e-36 -35.995 -35.995 0.000 28.48 +O(0) 1.352e-13 + O2 6.760e-14 6.761e-14 -13.170 -13.170 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 238 atm) - CH4(g) -104.08 -106.85 -2.77 CH4 + CH4(g) -106.62 -109.39 -2.77 CH4 CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. - H2(g) -32.22 -35.36 -3.14 H2 + H2(g) -32.86 -35.99 -3.14 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. - O2(g) -11.27 -14.44 -3.17 O2 + O2(g) -10.00 -13.17 -3.17 O2 Reaction step 22. @@ -4612,20 +4612,20 @@ H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02 ----------------------------Description of solution---------------------------- pH = 3.029 Charge balance - pe = 14.494 Adjusted to redox equilibrium + pe = 14.415 Adjusted to redox equilibrium Specific Conductance (uS/cm, 50 oC) = 608 Density (g/cm3) = 1.02170 Volume (L) = 1.10387 Activity of water = 0.976 - Ionic strength = 9.683e-04 + Ionic strength = 9.682e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 2.240e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.407e+00 Temperature (deg C) = 50.00 Pressure (atm) = 277.42 - Electrical balance (eq) = -2.234e-10 + Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 51 Total H = 1.107173e+02 Total O = 5.816425e+01 @@ -4634,29 +4634,29 @@ H2O(g) 0.32 2.074e+00 0.069 1.361e-01 1.476e-01 1.146e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.683e-04 9.355e-04 -3.014 -3.029 -0.015 0.00 - OH- 7.358e-11 7.095e-11 -10.133 -10.149 -0.016 -2.76 + H+ 9.682e-04 9.354e-04 -3.014 -3.029 -0.015 0.00 + OH- 7.458e-11 7.191e-11 -10.127 -10.143 -0.016 -4.08 H2O 5.551e+01 9.761e-01 1.744 -0.011 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.044 -119.044 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.415 -118.415 0.000 32.22 C(4) 1.407e+00 CO2 1.406e+00 1.406e+00 0.148 0.148 0.000 27.84 - HCO3- 9.683e-04 9.343e-04 -3.014 -3.029 -0.016 26.01 - CO3-2 1.022e-10 8.862e-11 -9.990 -10.052 -0.062 -1.05 -H(0) 7.539e-39 - H2 3.770e-39 3.771e-39 -38.424 -38.424 0.000 28.47 -O(0) 9.007e-09 - O2 4.503e-09 4.504e-09 -8.346 -8.346 0.000 31.34 + HCO3- 9.682e-04 9.342e-04 -3.014 -3.030 -0.016 26.03 + CO3-2 1.026e-10 8.891e-11 -9.989 -10.051 -0.062 -1.34 +H(0) 1.083e-38 + H2 5.416e-39 5.418e-39 -38.266 -38.266 0.000 28.47 +O(0) 4.362e-09 + O2 2.181e-09 2.182e-09 -8.661 -8.661 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 277 atm) - CH4(g) -116.31 -119.04 -2.74 CH4 + CH4(g) -115.68 -118.41 -2.74 CH4 CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. - H2(g) -35.29 -38.42 -3.14 H2 + H2(g) -35.13 -38.27 -3.14 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. - O2(g) -5.15 -8.35 -3.19 O2 + O2(g) -5.47 -8.66 -3.19 O2 Reaction step 23. @@ -4703,20 +4703,20 @@ H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02 ----------------------------Description of solution---------------------------- pH = 3.013 Charge balance - pe = 14.509 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 631 + pe = 14.430 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 632 Density (g/cm3) = 1.02390 Volume (L) = 1.10589 Activity of water = 0.975 - Ionic strength = 1.005e-03 + Ionic strength = 1.006e-03 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 2.237e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.457e+00 Temperature (deg C) = 50.00 Pressure (atm) = 326.43 - Electrical balance (eq) = -2.230e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 19 Total H = 1.106950e+02 Total O = 5.825401e+01 @@ -4725,29 +4725,29 @@ H2O(g) 0.40 2.502e+00 0.059 1.476e-01 1.587e-01 1.113e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.005e-03 9.708e-04 -2.998 -3.013 -0.015 0.00 - OH- 7.349e-11 7.082e-11 -10.134 -10.150 -0.016 -2.62 + H+ 1.006e-03 9.711e-04 -2.998 -3.013 -0.015 0.00 + OH- 7.481e-11 7.210e-11 -10.126 -10.142 -0.016 -4.12 H2O 5.551e+01 9.752e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.052 -119.052 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.423 -118.422 0.000 32.22 C(4) 1.457e+00 CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 28.23 - HCO3- 1.005e-03 9.696e-04 -2.998 -3.013 -0.016 26.14 - CO3-2 1.075e-10 9.294e-11 -9.969 -10.032 -0.063 -0.72 -H(0) 7.179e-39 - H2 3.590e-39 3.591e-39 -38.445 -38.445 0.000 28.45 -O(0) 9.008e-09 - O2 4.504e-09 4.505e-09 -8.346 -8.346 0.000 31.25 + HCO3- 1.006e-03 9.699e-04 -2.998 -3.013 -0.016 26.09 + CO3-2 1.078e-10 9.320e-11 -9.968 -10.031 -0.063 -1.00 +H(0) 1.032e-38 + H2 5.158e-39 5.159e-39 -38.288 -38.287 0.000 28.45 +O(0) 4.363e-09 + O2 2.182e-09 2.182e-09 -8.661 -8.661 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 326 atm) - CH4(g) -116.36 -119.05 -2.70 CH4 - CO2(g) 1.76 0.16 -1.60 CO2 Pressure 323.9 atm, phi 0.315. - H2(g) -35.31 -38.44 -3.14 H2 + CH4(g) -115.73 -118.42 -2.69 CH4 + CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315. + H2(g) -35.15 -38.29 -3.14 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. - O2(g) -5.12 -8.35 -3.22 O2 + O2(g) -5.44 -8.66 -3.22 O2 Reaction step 24. @@ -4794,20 +4794,20 @@ H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02 ----------------------------Description of solution---------------------------- pH = 2.994 Charge balance - pe = 14.526 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 659 + pe = 14.448 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 660 Density (g/cm3) = 1.02643 Volume (L) = 1.10792 Activity of water = 0.974 - Ionic strength = 1.050e-03 + Ionic strength = 1.051e-03 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 2.234e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.512e+00 Temperature (deg C) = 50.00 Pressure (atm) = 386.88 - Electrical balance (eq) = -2.227e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 21 Total H = 1.106739e+02 Total O = 5.835241e+01 @@ -4816,29 +4816,29 @@ H2O(g) 0.48 3.023e+00 0.051 1.587e-01 1.693e-01 1.055e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.050e-03 1.013e-03 -2.979 -2.994 -0.015 0.00 - OH- 7.353e-11 7.082e-11 -10.134 -10.150 -0.016 -2.44 + H+ 1.051e-03 1.014e-03 -2.978 -2.994 -0.015 0.00 + OH- 7.531e-11 7.253e-11 -10.123 -10.139 -0.016 -4.16 H2O 5.551e+01 9.743e-01 1.744 -0.011 0.000 17.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.064 -119.064 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.434 -118.434 0.000 32.22 C(4) 1.512e+00 CO2 1.511e+00 1.512e+00 0.179 0.179 0.000 28.69 - HCO3- 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 26.30 - CO3-2 1.142e-10 9.848e-11 -9.942 -10.007 -0.064 -0.34 -H(0) 6.761e-39 - H2 3.380e-39 3.381e-39 -38.471 -38.471 0.000 28.42 -O(0) 9.010e-09 - O2 4.505e-09 4.506e-09 -8.346 -8.346 0.000 31.14 + HCO3- 1.051e-03 1.013e-03 -2.978 -2.994 -0.016 26.16 + CO3-2 1.144e-10 9.866e-11 -9.942 -10.006 -0.064 -0.60 +H(0) 9.714e-39 + H2 4.857e-39 4.858e-39 -38.314 -38.314 0.000 28.42 +O(0) 4.364e-09 + O2 2.182e-09 2.183e-09 -8.661 -8.661 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 387 atm) - CH4(g) -116.42 -119.06 -2.65 CH4 + CH4(g) -115.79 -118.43 -2.64 CH4 CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. - H2(g) -35.33 -38.47 -3.14 H2 + H2(g) -35.18 -38.31 -3.14 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. - O2(g) -5.09 -8.35 -3.26 O2 + O2(g) -5.40 -8.66 -3.26 O2 Reaction step 25. @@ -4884,21 +4884,21 @@ H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03 ----------------------------Description of solution---------------------------- - pH = 2.973 Charge balance - pe = 14.547 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 693 + pH = 2.972 Charge balance + pe = 14.469 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 694 Density (g/cm3) = 1.02933 Volume (L) = 1.10979 Activity of water = 0.973 - Ionic strength = 1.104e-03 + Ionic strength = 1.106e-03 Mass of water (kg) = 9.968e-01 - Total alkalinity (eq/kg) = 2.231e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.570e+00 Temperature (deg C) = 50.00 Pressure (atm) = 461.38 - Electrical balance (eq) = -2.224e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 17 Total H = 1.106545e+02 Total O = 5.845704e+01 @@ -4907,29 +4907,29 @@ H2O(g) 0.56 3.651e+00 0.044 1.693e-01 1.789e-01 9.688e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.104e-03 1.065e-03 -2.957 -2.973 -0.016 0.00 - OH- 7.376e-11 7.097e-11 -10.132 -10.149 -0.017 -2.23 + H+ 1.106e-03 1.067e-03 -2.956 -2.972 -0.016 0.00 + OH- 7.618e-11 7.330e-11 -10.118 -10.135 -0.017 -4.22 H2O 5.551e+01 9.733e-01 1.744 -0.012 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.080 -119.080 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.450 -118.450 0.000 32.22 C(4) 1.570e+00 CO2 1.569e+00 1.569e+00 0.196 0.196 0.000 29.24 - HCO3- 1.104e-03 1.063e-03 -2.957 -2.973 -0.016 26.48 - CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.065 0.12 -H(0) 6.281e-39 - H2 3.140e-39 3.141e-39 -38.503 -38.503 0.000 28.40 -O(0) 9.012e-09 - O2 4.506e-09 4.507e-09 -8.346 -8.346 0.000 31.01 + HCO3- 1.106e-03 1.065e-03 -2.956 -2.973 -0.016 26.25 + CO3-2 1.228e-10 1.056e-10 -9.911 -9.976 -0.066 -0.12 +H(0) 9.025e-39 + H2 4.512e-39 4.513e-39 -38.346 -38.345 0.000 28.40 +O(0) 4.365e-09 + O2 2.182e-09 2.183e-09 -8.661 -8.661 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 461 atm) - CH4(g) -116.50 -119.08 -2.58 CH4 + CH4(g) -115.87 -118.45 -2.58 CH4 CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. - H2(g) -35.37 -38.50 -3.14 H2 + H2(g) -35.21 -38.35 -3.14 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. - O2(g) -5.05 -8.35 -3.30 O2 + O2(g) -5.36 -8.66 -3.30 O2 Reaction step 26. @@ -4975,21 +4975,21 @@ H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03 ----------------------------Description of solution---------------------------- - pH = 2.948 Charge balance - pe = 14.570 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 734 + pH = 2.946 Charge balance + pe = 14.493 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 736 Density (g/cm3) = 1.03265 Volume (L) = 1.11125 Activity of water = 0.972 - Ionic strength = 1.170e-03 + Ionic strength = 1.174e-03 Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 2.225e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.628e+00 Temperature (deg C) = 50.00 Pressure (atm) = 553.39 - Electrical balance (eq) = -2.217e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 25 Total H = 1.106375e+02 Total O = 5.856342e+01 @@ -4998,29 +4998,29 @@ H2O(g) 0.64 4.402e+00 0.039 1.789e-01 1.875e-01 8.515e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.170e-03 1.127e-03 -2.932 -2.948 -0.016 0.00 - OH- 7.420e-11 7.134e-11 -10.130 -10.147 -0.017 -1.98 + H+ 1.174e-03 1.131e-03 -2.930 -2.946 -0.016 0.00 + OH- 7.755e-11 7.455e-11 -10.110 -10.128 -0.017 -4.28 H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.102 -119.102 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.472 -118.472 0.000 32.22 C(4) 1.628e+00 CO2 1.627e+00 1.627e+00 0.211 0.211 0.000 29.87 - HCO3- 1.170e-03 1.126e-03 -2.932 -2.949 -0.017 26.70 - CO3-2 1.341e-10 1.150e-10 -9.872 -9.939 -0.067 0.66 -H(0) 5.737e-39 - H2 2.869e-39 2.869e-39 -38.542 -38.542 0.000 28.36 -O(0) 9.013e-09 - O2 4.507e-09 4.508e-09 -8.346 -8.346 0.000 30.86 + HCO3- 1.174e-03 1.130e-03 -2.930 -2.947 -0.017 26.35 + CO3-2 1.338e-10 1.146e-10 -9.874 -9.941 -0.067 0.45 +H(0) 8.244e-39 + H2 4.122e-39 4.123e-39 -38.385 -38.385 0.000 28.36 +O(0) 4.366e-09 + O2 2.183e-09 2.183e-09 -8.661 -8.661 0.000 30.86 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 553 atm) - CH4(g) -116.59 -119.10 -2.51 CH4 + CH4(g) -115.96 -118.47 -2.51 CH4 CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. - H2(g) -35.41 -38.54 -3.14 H2 + H2(g) -35.25 -38.38 -3.14 H2 H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. - O2(g) -4.99 -8.35 -3.35 O2 + O2(g) -5.31 -8.66 -3.35 O2 Reaction step 27. @@ -5066,52 +5066,52 @@ H2O(g) 0.72 5.295e+00 0.035 1.875e-01 1.944e-01 6.976e-03 ----------------------------Description of solution---------------------------- - pH = 2.919 Charge balance - pe = 14.597 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 784 + pH = 2.917 Charge balance + pe = 14.521 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 789 Density (g/cm3) = 1.03642 Volume (L) = 1.11190 Activity of water = 0.971 - Ionic strength = 1.251e-03 + Ionic strength = 1.259e-03 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 2.221e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.682e+00 Temperature (deg C) = 50.00 Pressure (atm) = 667.73 - Electrical balance (eq) = -2.213e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 29 Total H = 1.106236e+02 - Total O = 5.866377e+01 + Total O = 5.866378e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.251e-03 1.204e-03 -2.903 -2.919 -0.017 0.00 - OH- 7.494e-11 7.198e-11 -10.125 -10.143 -0.018 -1.68 + H+ 1.259e-03 1.212e-03 -2.900 -2.917 -0.017 0.00 + OH- 7.963e-11 7.647e-11 -10.099 -10.117 -0.018 -4.35 H2O 5.551e+01 9.714e-01 1.744 -0.013 0.000 17.74 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.132 -119.131 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.502 -118.502 0.000 32.22 C(4) 1.682e+00 CO2 1.681e+00 1.681e+00 0.225 0.226 0.000 30.61 - HCO3- 1.251e-03 1.202e-03 -2.903 -2.920 -0.017 26.97 - CO3-2 1.493e-10 1.274e-10 -9.826 -9.895 -0.069 1.30 -H(0) 5.130e-39 - H2 2.565e-39 2.566e-39 -38.591 -38.591 0.000 28.33 -O(0) 9.014e-09 - O2 4.507e-09 4.508e-09 -8.346 -8.346 0.000 30.68 + HCO3- 1.259e-03 1.210e-03 -2.900 -2.917 -0.017 26.48 + CO3-2 1.482e-10 1.264e-10 -9.829 -9.898 -0.069 1.12 +H(0) 7.371e-39 + H2 3.686e-39 3.687e-39 -38.433 -38.433 0.000 28.33 +O(0) 4.366e-09 + O2 2.183e-09 2.184e-09 -8.661 -8.661 0.000 30.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 668 atm) - CH4(g) -116.71 -119.13 -2.42 CH4 - CO2(g) 1.74 0.23 -1.52 CO2 Pressure 662.4 atm, phi 0.272. - H2(g) -35.45 -38.59 -3.14 H2 + CH4(g) -116.08 -118.50 -2.42 CH4 + CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272. + H2(g) -35.30 -38.43 -3.14 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. - O2(g) -4.93 -8.35 -3.42 O2 + O2(g) -5.24 -8.66 -3.42 O2 Reaction step 28. @@ -5157,52 +5157,52 @@ H2O(g) 0.80 6.351e+00 0.032 1.944e-01 1.994e-01 4.991e-03 ----------------------------Description of solution---------------------------- - pH = 2.886 Charge balance - pe = 14.627 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 848 + pH = 2.881 Charge balance + pe = 14.553 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 856 Density (g/cm3) = 1.04075 Volume (L) = 1.11105 Activity of water = 0.971 - Ionic strength = 1.353e-03 + Ionic strength = 1.367e-03 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 2.217e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.725e+00 Temperature (deg C) = 50.00 Pressure (atm) = 811.50 - Electrical balance (eq) = -2.209e-10 + Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 33 Total H = 1.106136e+02 - Total O = 5.874502e+01 + Total O = 5.874504e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.353e-03 1.301e-03 -2.869 -2.886 -0.017 0.00 - OH- 7.608e-11 7.297e-11 -10.119 -10.137 -0.018 -1.34 + H+ 1.367e-03 1.314e-03 -2.864 -2.881 -0.017 0.00 + OH- 8.276e-11 7.937e-11 -10.082 -10.100 -0.018 -4.42 H2O 5.551e+01 9.706e-01 1.744 -0.013 0.000 17.65 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.172 -119.171 0.000 32.22 + CH4 0.000e+00 0.000e+00 -118.542 -118.542 0.000 32.22 C(4) 1.725e+00 CO2 1.724e+00 1.725e+00 0.237 0.237 0.000 31.47 - HCO3- 1.353e-03 1.299e-03 -2.869 -2.886 -0.018 27.27 - CO3-2 1.701e-10 1.445e-10 -9.769 -9.840 -0.071 2.04 -H(0) 4.460e-39 - H2 2.230e-39 2.231e-39 -38.652 -38.652 0.000 28.29 -O(0) 9.015e-09 - O2 4.508e-09 4.509e-09 -8.346 -8.346 0.000 30.48 + HCO3- 1.367e-03 1.312e-03 -2.864 -2.882 -0.018 26.62 + CO3-2 1.676e-10 1.422e-10 -9.776 -9.847 -0.071 1.90 +H(0) 6.409e-39 + H2 3.205e-39 3.206e-39 -38.494 -38.494 0.000 28.29 +O(0) 4.367e-09 + O2 2.183e-09 2.184e-09 -8.661 -8.661 0.000 30.48 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(323 K, 811 atm) - CH4(g) -116.86 -119.17 -2.31 CH4 + CH4(g) -116.23 -118.54 -2.31 CH4 CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. - H2(g) -35.52 -38.65 -3.14 H2 + H2(g) -35.36 -38.49 -3.14 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. - O2(g) -4.85 -8.35 -3.50 O2 + O2(g) -5.16 -8.66 -3.50 O2 ------------------ @@ -5271,21 +5271,21 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 ----------------------------Description of solution---------------------------- pH = 6.344 Charge balance - pe = -0.699 Adjusted to redox equilibrium + pe = 7.913 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 0 Density (g/cm3) = 0.97481 Volume (L) = 1.02560 Activity of water = 1.000 - Ionic strength = 4.532e-07 + Ionic strength = 4.534e-07 Mass of water (kg) = 9.998e-01 - Total alkalinity (eq/kg) = 2.209e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 75.00 Pressure (atm) = 0.38 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 18 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 + Iterations = 19 Total H = 1.109858e+02 Total O = 5.549289e+01 @@ -5294,21 +5294,21 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.533e-07 4.529e-07 -6.344 -6.344 -0.000 -4.48 - H+ 4.531e-07 4.527e-07 -6.344 -6.344 -0.000 0.00 + OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 + H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 -H(0) 4.726e-15 - H2 2.363e-15 2.363e-15 -14.627 -14.627 0.000 28.58 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.308 -49.308 0.000 32.99 +H(0) 2.829e-32 + H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 +O(0) 2.745e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 0 atm) - H2(g) -11.49 -14.63 -3.13 H2 + H2(g) -28.72 -31.85 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. - O2(g) -46.21 -49.31 -3.10 O2 + O2(g) -11.76 -14.86 -3.10 O2 Reaction step 2. @@ -5355,18 +5355,18 @@ H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03 ----------------------------Description of solution---------------------------- pH = 3.457 Charge balance - pe = 2.151 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 327 + pe = 10.803 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 326 Density (g/cm3) = 0.98108 Volume (L) = 1.04310 Activity of water = 0.996 - Ionic strength = 3.574e-04 + Ionic strength = 3.573e-04 Mass of water (kg) = 9.997e-01 - Total alkalinity (eq/kg) = 2.203e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 2.544e-01 Temperature (deg C) = 75.00 Pressure (atm) = 20.22 - Electrical balance (eq) = -2.203e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.109796e+02 @@ -5377,29 +5377,29 @@ H2O(g) -0.36 4.352e-01 0.875 1.332e-02 1.640e-02 3.078e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 3.574e-04 3.492e-04 -3.447 -3.457 -0.010 0.00 - OH- 6.080e-10 5.936e-10 -9.216 -9.227 -0.010 -4.37 + H+ 3.573e-04 3.491e-04 -3.447 -3.457 -0.010 0.00 + OH- 6.089e-10 5.945e-10 -9.215 -9.226 -0.010 -4.52 H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.46 -C(-4) 5.394e-28 - CH4 5.394e-28 5.395e-28 -27.268 -27.268 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.490 -96.490 0.000 32.22 C(4) 2.544e-01 CO2 2.541e-01 2.541e-01 -0.595 -0.595 0.000 22.79 - HCO3- 3.574e-04 3.490e-04 -3.447 -3.457 -0.010 24.57 - CO3-2 8.398e-11 7.637e-11 -10.076 -10.117 -0.041 -4.25 -H(0) 5.522e-15 - H2 2.761e-15 2.761e-15 -14.559 -14.559 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -49.463 -49.463 0.000 32.93 + HCO3- 3.573e-04 3.489e-04 -3.447 -3.457 -0.010 25.59 + CO3-2 8.408e-11 7.646e-11 -10.075 -10.117 -0.041 -4.97 +H(0) 2.732e-32 + H2 1.366e-32 1.366e-32 -31.865 -31.864 0.000 28.57 +O(0) 2.815e-15 + O2 1.407e-15 1.408e-15 -14.852 -14.852 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 20 atm) - CH4(g) -24.23 -27.27 -3.04 CH4 + CH4(g) -93.45 -96.49 -3.04 CH4 CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. - H2(g) -11.43 -14.56 -3.13 H2 + H2(g) -28.73 -31.86 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. - O2(g) -46.35 -49.46 -3.11 O2 + O2(g) -11.74 -14.85 -3.11 O2 Reaction step 3. @@ -5446,20 +5446,20 @@ H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03 ----------------------------Description of solution---------------------------- pH = 3.330 Charge balance - pe = 1.999 Adjusted to redox equilibrium + pe = 2.294 Adjusted to redox equilibrium Specific Conductance (uS/cm, 75 oC) = 438 Density (g/cm3) = 0.98595 Volume (L) = 1.05660 Activity of water = 0.992 - Ionic strength = 4.805e-04 + Ionic strength = 4.802e-04 Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 2.201e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.529e-01 Temperature (deg C) = 75.00 Pressure (atm) = 38.63 - Electrical balance (eq) = -2.200e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 36 Total H = 1.109719e+02 Total O = 5.639151e+01 @@ -5468,29 +5468,29 @@ H2O(g) -0.30 4.989e-01 0.770 1.640e-02 2.024e-02 3.840e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.805e-04 4.678e-04 -3.318 -3.330 -0.012 0.00 - OH- 4.607e-10 4.481e-10 -9.337 -9.349 -0.012 -4.29 + H+ 4.802e-04 4.675e-04 -3.319 -3.330 -0.012 0.00 + OH- 4.616e-10 4.490e-10 -9.336 -9.348 -0.012 -4.58 H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.45 -C(-4) 1.593e-25 - CH4 1.593e-25 1.594e-25 -24.798 -24.798 0.000 32.22 +C(-4) 6.954e-28 + CH4 6.954e-28 6.955e-28 -27.158 -27.158 0.000 32.22 C(4) 4.529e-01 CO2 4.525e-01 4.525e-01 -0.344 -0.344 0.000 23.05 - HCO3- 4.805e-04 4.675e-04 -3.318 -3.330 -0.012 24.65 - CO3-2 8.677e-11 7.778e-11 -10.062 -10.109 -0.047 -4.07 -H(0) 1.957e-14 - H2 9.783e-15 9.784e-15 -14.010 -14.009 0.000 28.56 + HCO3- 4.802e-04 4.672e-04 -3.319 -3.330 -0.012 25.63 + CO3-2 8.696e-11 7.796e-11 -10.061 -10.108 -0.047 -4.79 +H(0) 5.029e-15 + H2 2.515e-15 2.515e-15 -14.600 -14.600 0.000 28.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.579 -50.579 0.000 32.88 + O2 0.000e+00 0.000e+00 -49.399 -49.399 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 39 atm) - CH4(g) -21.78 -24.80 -3.02 CH4 + CH4(g) -24.14 -27.16 -3.02 CH4 CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. - H2(g) -10.88 -14.01 -3.13 H2 + H2(g) -11.47 -14.60 -3.13 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. - O2(g) -47.46 -50.58 -3.12 O2 + O2(g) -46.28 -49.40 -3.12 O2 Reaction step 4. @@ -5536,21 +5536,21 @@ H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03 ----------------------------Description of solution---------------------------- - pH = 3.265 Charge balance - pe = 1.898 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 509 + pH = 3.266 Charge balance + pe = 2.267 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 508 Density (g/cm3) = 0.98968 Volume (L) = 1.06680 Activity of water = 0.990 - Ionic strength = 5.585e-04 + Ionic strength = 5.580e-04 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 2.200e-10 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 6.049e-01 Temperature (deg C) = 75.00 Pressure (atm) = 55.37 - Electrical balance (eq) = -2.198e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 21 Total H = 1.109626e+02 Total O = 5.669061e+01 @@ -5559,29 +5559,29 @@ H2O(g) -0.24 5.705e-01 0.679 2.024e-02 2.494e-02 4.695e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.585e-04 5.428e-04 -3.253 -3.265 -0.012 0.00 - OH- 4.021e-10 3.903e-10 -9.396 -9.409 -0.013 -4.23 + H+ 5.580e-04 5.423e-04 -3.253 -3.266 -0.012 0.00 + OH- 4.032e-10 3.914e-10 -9.394 -9.407 -0.013 -4.64 H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.43 -C(-4) 4.407e-24 - CH4 4.407e-24 4.408e-24 -23.356 -23.356 0.000 32.22 +C(-4) 4.925e-27 + CH4 4.925e-27 4.925e-27 -26.308 -26.308 0.000 32.22 C(4) 6.049e-01 CO2 6.044e-01 6.045e-01 -0.219 -0.219 0.000 23.28 - HCO3- 5.585e-04 5.424e-04 -3.253 -3.266 -0.013 24.71 - CO3-2 8.893e-11 7.908e-11 -10.051 -10.102 -0.051 -3.91 -H(0) 4.126e-14 - H2 2.063e-14 2.063e-14 -13.685 -13.685 0.000 28.55 + HCO3- 5.580e-04 5.419e-04 -3.253 -3.266 -0.013 25.67 + CO3-2 8.921e-11 7.933e-11 -10.050 -10.101 -0.051 -4.62 +H(0) 7.544e-15 + H2 3.772e-15 3.773e-15 -14.423 -14.423 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.243 -51.243 0.000 32.83 + O2 0.000e+00 0.000e+00 -49.767 -49.767 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 55 atm) - CH4(g) -20.35 -23.36 -3.01 CH4 + CH4(g) -23.30 -26.31 -3.00 CH4 CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. - H2(g) -10.55 -13.69 -3.13 H2 + H2(g) -11.29 -14.42 -3.13 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. - O2(g) -48.11 -51.24 -3.13 O2 + O2(g) -46.64 -49.77 -3.13 O2 Reaction step 5. @@ -5628,20 +5628,20 @@ H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance - pe = 1.907 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 558 + pe = 2.110 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 557 Density (g/cm3) = 0.99253 Volume (L) = 1.07443 Activity of water = 0.988 - Ionic strength = 6.124e-04 + Ionic strength = 6.117e-04 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 2.198e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 7.202e-01 Temperature (deg C) = 75.00 Pressure (atm) = 70.36 - Electrical balance (eq) = -2.196e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 19 Total H = 1.109513e+02 Total O = 5.691516e+01 @@ -5650,29 +5650,29 @@ H2O(g) -0.19 6.498e-01 0.600 2.494e-02 3.057e-02 5.638e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.124e-04 5.944e-04 -3.213 -3.226 -0.013 0.00 - OH- 3.712e-10 3.599e-10 -9.430 -9.444 -0.014 -4.16 + H+ 6.117e-04 5.938e-04 -3.213 -3.226 -0.013 0.00 + OH- 3.725e-10 3.611e-10 -9.429 -9.442 -0.014 -4.69 H2O 5.551e+01 9.877e-01 1.744 -0.005 0.000 18.42 -C(-4) 9.003e-24 - CH4 9.003e-24 9.004e-24 -23.046 -23.046 0.000 32.22 +C(-4) 2.133e-25 + CH4 2.133e-25 2.133e-25 -24.671 -24.671 0.000 32.22 C(4) 7.202e-01 CO2 7.196e-01 7.197e-01 -0.143 -0.143 0.000 23.48 - HCO3- 6.124e-04 5.939e-04 -3.213 -3.226 -0.013 24.76 - CO3-2 9.072e-11 8.025e-11 -10.042 -10.096 -0.053 -3.78 -H(0) 4.675e-14 - H2 2.338e-14 2.338e-14 -13.631 -13.631 0.000 28.54 + HCO3- 6.117e-04 5.933e-04 -3.213 -3.227 -0.013 25.70 + CO3-2 9.108e-11 8.058e-11 -10.041 -10.094 -0.053 -4.48 +H(0) 1.834e-14 + H2 9.171e-15 9.173e-15 -14.038 -14.038 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.366 -51.365 0.000 32.79 + O2 0.000e+00 0.000e+00 -50.553 -50.553 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 70 atm) - CH4(g) -20.05 -23.05 -2.99 CH4 + CH4(g) -21.68 -24.67 -2.99 CH4 CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. - H2(g) -10.50 -13.63 -3.13 H2 + H2(g) -10.90 -14.04 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. - O2(g) -48.23 -51.37 -3.14 O2 + O2(g) -47.42 -50.55 -3.14 O2 Reaction step 6. @@ -5719,20 +5719,20 @@ H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03 ----------------------------Description of solution---------------------------- pH = 3.200 Charge balance - pe = 1.879 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 593 + pe = 1.965 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 592 Density (g/cm3) = 0.99472 Volume (L) = 1.08010 Activity of water = 0.986 - Ionic strength = 6.513e-04 + Ionic strength = 6.504e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 8.075e-01 Temperature (deg C) = 75.00 Pressure (atm) = 83.71 - Electrical balance (eq) = -2.182e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 19 Total H = 1.109380e+02 Total O = 5.708286e+01 @@ -5741,29 +5741,29 @@ H2O(g) -0.13 7.367e-01 0.533 3.057e-02 3.723e-02 6.652e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.513e-04 6.317e-04 -3.186 -3.200 -0.013 0.00 - OH- 3.528e-10 3.417e-10 -9.452 -9.466 -0.014 -4.11 + H+ 6.504e-04 6.308e-04 -3.187 -3.200 -0.013 0.00 + OH- 3.543e-10 3.431e-10 -9.451 -9.465 -0.014 -4.73 H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.41 -C(-4) 2.720e-23 - CH4 2.720e-23 2.721e-23 -22.565 -22.565 0.000 32.22 +C(-4) 5.517e-24 + CH4 5.517e-24 5.518e-24 -23.258 -23.258 0.000 32.22 C(4) 8.075e-01 CO2 8.068e-01 8.070e-01 -0.093 -0.093 0.000 23.66 - HCO3- 6.513e-04 6.311e-04 -3.186 -3.200 -0.014 24.81 - CO3-2 9.224e-11 8.131e-11 -10.035 -10.090 -0.055 -3.66 -H(0) 5.937e-14 - H2 2.969e-14 2.969e-14 -13.527 -13.527 0.000 28.54 + HCO3- 6.504e-04 6.302e-04 -3.187 -3.200 -0.014 25.72 + CO3-2 9.267e-11 8.169e-11 -10.033 -10.088 -0.055 -4.36 +H(0) 3.984e-14 + H2 1.992e-14 1.992e-14 -13.701 -13.701 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.585 -51.585 0.000 32.75 + O2 0.000e+00 0.000e+00 -51.239 -51.239 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 84 atm) - CH4(g) -19.58 -22.57 -2.98 CH4 + CH4(g) -20.28 -23.26 -2.98 CH4 CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. - H2(g) -10.39 -13.53 -3.13 H2 + H2(g) -10.57 -13.70 -3.13 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. - O2(g) -48.44 -51.59 -3.14 O2 + O2(g) -48.09 -51.24 -3.14 O2 Reaction step 7. @@ -5810,20 +5810,20 @@ H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03 ----------------------------Description of solution---------------------------- pH = 3.181 Charge balance - pe = 1.951 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 619 + pe = 1.995 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 618 Density (g/cm3) = 0.99642 Volume (L) = 1.08434 Activity of water = 0.985 - Ionic strength = 6.804e-04 + Ionic strength = 6.793e-04 Mass of water (kg) = 9.992e-01 - Total alkalinity (eq/kg) = 2.184e-10 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 8.744e-01 Temperature (deg C) = 75.00 Pressure (atm) = 95.64 - Electrical balance (eq) = -2.183e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 23 Total H = 1.109225e+02 Total O = 5.720860e+01 @@ -5832,29 +5832,29 @@ H2O(g) -0.08 8.313e-01 0.476 3.723e-02 4.495e-02 7.722e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.804e-04 6.594e-04 -3.167 -3.181 -0.014 0.00 - OH- 3.409e-10 3.299e-10 -9.467 -9.482 -0.014 -4.06 + H+ 6.793e-04 6.585e-04 -3.168 -3.181 -0.014 0.00 + OH- 3.426e-10 3.316e-10 -9.465 -9.479 -0.014 -4.77 H2O 5.551e+01 9.851e-01 1.744 -0.007 0.000 18.40 -C(-4) 1.085e-23 - CH4 1.085e-23 1.085e-23 -22.965 -22.964 0.000 32.22 +C(-4) 4.741e-24 + CH4 4.741e-24 4.742e-24 -23.324 -23.324 0.000 32.22 C(4) 8.744e-01 CO2 8.737e-01 8.738e-01 -0.059 -0.059 0.000 23.82 - HCO3- 6.804e-04 6.588e-04 -3.167 -3.181 -0.014 24.85 - CO3-2 9.356e-11 8.226e-11 -10.029 -10.085 -0.056 -3.55 -H(0) 4.589e-14 - H2 2.294e-14 2.295e-14 -13.639 -13.639 0.000 28.53 + HCO3- 6.793e-04 6.578e-04 -3.168 -3.182 -0.014 25.75 + CO3-2 9.405e-11 8.270e-11 -10.027 -10.082 -0.056 -4.25 +H(0) 3.731e-14 + H2 1.865e-14 1.866e-14 -13.729 -13.729 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.372 -51.372 0.000 32.72 + O2 0.000e+00 0.000e+00 -51.192 -51.192 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 96 atm) - CH4(g) -19.99 -22.96 -2.97 CH4 + CH4(g) -20.36 -23.32 -2.97 CH4 CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. - H2(g) -10.51 -13.64 -3.13 H2 + H2(g) -10.60 -13.73 -3.13 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. - O2(g) -48.22 -51.37 -3.15 O2 + O2(g) -48.04 -51.19 -3.15 O2 Reaction step 8. @@ -5900,21 +5900,21 @@ H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03 ----------------------------Description of solution---------------------------- - pH = 3.167 Charge balance - pe = 1.967 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 639 + pH = 3.168 Charge balance + pe = 1.994 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 638 Density (g/cm3) = 0.99779 Volume (L) = 1.08756 Activity of water = 0.984 - Ionic strength = 7.029e-04 + Ionic strength = 7.017e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 9.268e-01 Temperature (deg C) = 75.00 Pressure (atm) = 106.45 - Electrical balance (eq) = -2.181e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.109049e+02 Total O = 5.730418e+01 @@ -5923,29 +5923,29 @@ H2O(g) -0.03 9.343e-01 0.426 4.495e-02 5.378e-02 8.833e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.029e-04 6.810e-04 -3.153 -3.167 -0.014 0.00 - OH- 3.328e-10 3.219e-10 -9.478 -9.492 -0.014 -4.02 + H+ 7.017e-04 6.799e-04 -3.154 -3.168 -0.014 0.00 + OH- 3.346e-10 3.237e-10 -9.475 -9.490 -0.014 -4.81 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.39 -C(-4) 1.086e-23 - CH4 1.086e-23 1.086e-23 -22.964 -22.964 0.000 32.22 +C(-4) 6.456e-24 + CH4 6.456e-24 6.457e-24 -23.190 -23.190 0.000 32.22 C(4) 9.268e-01 CO2 9.261e-01 9.262e-01 -0.033 -0.033 0.000 23.97 - HCO3- 7.029e-04 6.803e-04 -3.153 -3.167 -0.014 24.89 - CO3-2 9.473e-11 8.313e-11 -10.023 -10.080 -0.057 -3.46 -H(0) 4.492e-14 - H2 2.246e-14 2.246e-14 -13.649 -13.649 0.000 28.53 + HCO3- 7.017e-04 6.792e-04 -3.154 -3.168 -0.014 25.77 + CO3-2 9.528e-11 8.362e-11 -10.021 -10.078 -0.057 -4.16 +H(0) 3.944e-14 + H2 1.972e-14 1.972e-14 -13.705 -13.705 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.363 -51.363 0.000 32.69 + O2 0.000e+00 0.000e+00 -51.250 -51.250 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 106 atm) - CH4(g) -20.00 -22.96 -2.96 CH4 + CH4(g) -20.23 -23.19 -2.96 CH4 CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. - H2(g) -10.52 -13.65 -3.13 H2 + H2(g) -10.57 -13.71 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. - O2(g) -48.21 -51.36 -3.16 O2 + O2(g) -48.09 -51.25 -3.16 O2 Reaction step 9. @@ -5991,21 +5991,21 @@ H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03 ----------------------------Description of solution---------------------------- - pH = 3.156 Charge balance - pe = 1.936 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 656 + pH = 3.157 Charge balance + pe = 2.048 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 655 Density (g/cm3) = 0.99892 Volume (L) = 1.09008 Activity of water = 0.984 - Ionic strength = 7.212e-04 + Ionic strength = 7.199e-04 Mass of water (kg) = 9.988e-01 - Total alkalinity (eq/kg) = 2.183e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 9.692e-01 Temperature (deg C) = 75.00 Pressure (atm) = 116.50 - Electrical balance (eq) = -2.181e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 30 Total H = 1.108849e+02 Total O = 5.737868e+01 @@ -6014,29 +6014,29 @@ H2O(g) 0.02 1.047e+00 0.382 5.378e-02 6.375e-02 9.970e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.212e-04 6.984e-04 -3.142 -3.156 -0.014 0.00 - OH- 3.268e-10 3.160e-10 -9.486 -9.500 -0.015 -3.98 + H+ 7.199e-04 6.972e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.289e-10 3.180e-10 -9.483 -9.498 -0.015 -4.84 H2O 5.551e+01 9.835e-01 1.744 -0.007 0.000 18.38 -C(-4) 2.431e-23 - CH4 2.431e-23 2.432e-23 -22.614 -22.614 0.000 32.22 +C(-4) 3.065e-24 + CH4 3.065e-24 3.065e-24 -23.514 -23.514 0.000 32.22 C(4) 9.692e-01 CO2 9.685e-01 9.687e-01 -0.014 -0.014 0.000 24.10 - HCO3- 7.212e-04 6.977e-04 -3.142 -3.156 -0.014 24.92 - CO3-2 9.581e-11 8.394e-11 -10.019 -10.076 -0.057 -3.37 -H(0) 5.397e-14 - H2 2.699e-14 2.699e-14 -13.569 -13.569 0.000 28.52 + HCO3- 7.199e-04 6.965e-04 -3.143 -3.157 -0.014 25.79 + CO3-2 9.641e-11 8.448e-11 -10.016 -10.073 -0.057 -4.07 +H(0) 3.216e-14 + H2 1.608e-14 1.608e-14 -13.794 -13.794 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.531 -51.531 0.000 32.67 + O2 0.000e+00 0.000e+00 -51.081 -51.081 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 117 atm) - CH4(g) -19.66 -22.61 -2.95 CH4 + CH4(g) -20.56 -23.51 -2.95 CH4 CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. - H2(g) -10.44 -13.57 -3.13 H2 + H2(g) -10.66 -13.79 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. - O2(g) -48.37 -51.53 -3.16 O2 + O2(g) -47.92 -51.08 -3.16 O2 Reaction step 10. @@ -6082,21 +6082,21 @@ H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02 ----------------------------Description of solution---------------------------- - pH = 3.147 Charge balance - pe = 1.961 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 670 + pH = 3.148 Charge balance + pe = 11.115 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 669 Density (g/cm3) = 0.99991 - Volume (L) = 1.09212 + Volume (L) = 1.09213 Activity of water = 0.983 - Ionic strength = 7.367e-04 + Ionic strength = 7.353e-04 Mass of water (kg) = 9.986e-01 - Total alkalinity (eq/kg) = 2.181e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.005e+00 Temperature (deg C) = 75.00 Pressure (atm) = 126.18 - Electrical balance (eq) = -2.178e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 39 Total H = 1.108627e+02 Total O = 5.743891e+01 @@ -6105,29 +6105,29 @@ H2O(g) 0.07 1.170e+00 0.344 6.375e-02 7.487e-02 1.112e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.367e-04 7.133e-04 -3.133 -3.147 -0.014 0.00 - OH- 3.223e-10 3.116e-10 -9.492 -9.506 -0.015 -3.95 + H+ 7.353e-04 7.120e-04 -3.134 -3.148 -0.014 0.00 + OH- 3.246e-10 3.137e-10 -9.489 -9.503 -0.015 -4.87 H2O 5.551e+01 9.829e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.848e-23 - CH4 1.848e-23 1.848e-23 -22.733 -22.733 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -95.969 -95.969 0.000 32.22 C(4) 1.005e+00 CO2 1.004e+00 1.005e+00 0.002 0.002 0.000 24.22 - HCO3- 7.367e-04 7.126e-04 -3.133 -3.147 -0.014 24.96 - CO3-2 9.683e-11 8.473e-11 -10.014 -10.072 -0.058 -3.29 -H(0) 4.962e-14 - H2 2.481e-14 2.481e-14 -13.605 -13.605 0.000 28.52 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.466 -51.466 0.000 32.64 + HCO3- 7.353e-04 7.112e-04 -3.134 -3.148 -0.014 25.81 + CO3-2 9.748e-11 8.531e-11 -10.011 -10.069 -0.058 -3.98 +H(0) 2.436e-32 + H2 1.218e-32 1.218e-32 -31.914 -31.914 0.000 28.52 +O(0) 2.834e-15 + O2 1.417e-15 1.417e-15 -14.849 -14.849 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 126 atm) - CH4(g) -19.79 -22.73 -2.94 CH4 - CO2(g) 1.82 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. - H2(g) -10.47 -13.61 -3.13 H2 + CH4(g) -93.03 -95.97 -2.94 CH4 + CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. + H2(g) -28.78 -31.91 -3.13 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. - O2(g) -48.30 -51.47 -3.17 O2 + O2(g) -11.68 -14.85 -3.17 O2 Reaction step 11. @@ -6173,21 +6173,21 @@ H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02 ----------------------------Description of solution---------------------------- - pH = 3.139 Charge balance - pe = 2.013 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 683 + pH = 3.140 Charge balance + pe = 2.267 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 681 Density (g/cm3) = 1.00081 Volume (L) = 1.09386 Activity of water = 0.982 - Ionic strength = 7.508e-04 + Ionic strength = 7.492e-04 Mass of water (kg) = 9.984e-01 - Total alkalinity (eq/kg) = 2.180e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.037e+00 Temperature (deg C) = 75.00 Pressure (atm) = 135.92 - Electrical balance (eq) = -2.177e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 36 Total H = 1.108382e+02 Total O = 5.749000e+01 @@ -6196,29 +6196,29 @@ H2O(g) 0.12 1.308e+00 0.309 7.487e-02 8.712e-02 1.226e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.508e-04 7.267e-04 -3.125 -3.139 -0.014 0.00 - OH- 3.186e-10 3.079e-10 -9.497 -9.512 -0.015 -3.91 + H+ 7.492e-04 7.252e-04 -3.125 -3.140 -0.014 0.00 + OH- 3.211e-10 3.103e-10 -9.493 -9.508 -0.015 -4.90 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.37 -C(-4) 8.367e-24 - CH4 8.367e-24 8.369e-24 -23.077 -23.077 0.000 32.22 +C(-4) 7.715e-26 + CH4 7.715e-26 7.716e-26 -25.113 -25.113 0.000 32.22 C(4) 1.037e+00 CO2 1.036e+00 1.037e+00 0.016 0.016 0.000 24.35 - HCO3- 7.508e-04 7.259e-04 -3.125 -3.139 -0.015 24.99 - CO3-2 9.785e-11 8.553e-11 -10.009 -10.068 -0.058 -3.20 -H(0) 4.013e-14 - H2 2.007e-14 2.007e-14 -13.698 -13.697 0.000 28.51 + HCO3- 7.492e-04 7.245e-04 -3.125 -3.140 -0.015 25.83 + CO3-2 9.855e-11 8.615e-11 -10.006 -10.065 -0.058 -3.90 +H(0) 1.244e-14 + H2 6.218e-15 6.219e-15 -14.206 -14.206 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.290 -51.290 0.000 32.62 + O2 0.000e+00 0.000e+00 -50.273 -50.273 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 136 atm) - CH4(g) -20.14 -23.08 -2.93 CH4 - CO2(g) 1.83 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. - H2(g) -10.56 -13.70 -3.13 H2 + CH4(g) -22.18 -25.11 -2.93 CH4 + CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. + H2(g) -11.07 -14.21 -3.13 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. - O2(g) -48.12 -51.29 -3.17 O2 + O2(g) -47.10 -50.27 -3.17 O2 Reaction step 12. @@ -6264,21 +6264,21 @@ H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02 ----------------------------Description of solution---------------------------- - pH = 3.131 Charge balance - pe = 1.978 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 695 + pH = 3.132 Charge balance + pe = 2.090 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 693 Density (g/cm3) = 1.00168 Volume (L) = 1.09542 Activity of water = 0.982 - Ionic strength = 7.641e-04 + Ionic strength = 7.625e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 2.191e-10 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.067e+00 Temperature (deg C) = 75.00 Pressure (atm) = 146.14 - Electrical balance (eq) = -2.187e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 26 Total H = 1.108114e+02 Total O = 5.753585e+01 @@ -6287,29 +6287,29 @@ H2O(g) 0.17 1.463e+00 0.278 8.712e-02 1.005e-01 1.337e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.641e-04 7.394e-04 -3.117 -3.131 -0.014 0.00 - OH- 3.155e-10 3.048e-10 -9.501 -9.516 -0.015 -3.87 + H+ 7.625e-04 7.379e-04 -3.118 -3.132 -0.014 0.00 + OH- 3.182e-10 3.074e-10 -9.497 -9.512 -0.015 -4.94 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.36 -C(-4) 1.879e-23 - CH4 1.879e-23 1.879e-23 -22.726 -22.726 0.000 32.22 +C(-4) 2.324e-24 + CH4 2.324e-24 2.324e-24 -23.634 -23.634 0.000 32.22 C(4) 1.067e+00 CO2 1.066e+00 1.066e+00 0.028 0.028 0.000 24.48 - HCO3- 7.641e-04 7.386e-04 -3.117 -3.132 -0.015 25.03 - CO3-2 9.892e-11 8.637e-11 -10.005 -10.064 -0.059 -3.12 -H(0) 4.846e-14 - H2 2.423e-14 2.423e-14 -13.616 -13.616 0.000 28.51 + HCO3- 7.625e-04 7.371e-04 -3.118 -3.132 -0.015 25.85 + CO3-2 9.967e-11 8.704e-11 -10.001 -10.060 -0.059 -3.81 +H(0) 2.874e-14 + H2 1.437e-14 1.437e-14 -13.843 -13.843 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.463 -51.463 0.000 32.59 + O2 0.000e+00 0.000e+00 -51.009 -51.009 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 146 atm) - CH4(g) -19.80 -22.73 -2.93 CH4 - CO2(g) 1.84 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. - H2(g) -10.48 -13.62 -3.13 H2 + CH4(g) -20.71 -23.63 -2.92 CH4 + CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. + H2(g) -10.71 -13.84 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. - O2(g) -48.28 -51.46 -3.18 O2 + O2(g) -47.83 -51.01 -3.18 O2 Reaction step 13. @@ -6355,19 +6355,19 @@ H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02 ----------------------------Description of solution---------------------------- - pH = 3.124 Charge balance - pe = 1.976 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 707 + pH = 3.125 Charge balance + pe = 2.209 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 705 Density (g/cm3) = 1.00256 Volume (L) = 1.09689 Activity of water = 0.981 - Ionic strength = 7.774e-04 + Ionic strength = 7.757e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 2.196e-10 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.096e+00 Temperature (deg C) = 75.00 Pressure (atm) = 157.33 - Electrical balance (eq) = -2.191e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.107826e+02 @@ -6378,29 +6378,29 @@ H2O(g) 0.22 1.641e+00 0.250 1.005e-01 1.149e-01 1.443e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.774e-04 7.521e-04 -3.109 -3.124 -0.014 0.00 - OH- 3.127e-10 3.020e-10 -9.505 -9.520 -0.015 -3.83 + H+ 7.757e-04 7.505e-04 -3.110 -3.125 -0.014 0.00 + OH- 3.157e-10 3.049e-10 -9.501 -9.516 -0.015 -4.97 H2O 5.551e+01 9.813e-01 1.744 -0.008 0.000 18.35 -C(-4) 2.264e-23 - CH4 2.264e-23 2.264e-23 -22.645 -22.645 0.000 32.22 +C(-4) 3.025e-25 + CH4 3.025e-25 3.025e-25 -24.519 -24.519 0.000 32.22 C(4) 1.096e+00 CO2 1.096e+00 1.096e+00 0.040 0.040 0.000 24.62 - HCO3- 7.774e-04 7.513e-04 -3.109 -3.124 -0.015 25.06 - CO3-2 1.001e-10 8.730e-11 -10.000 -10.059 -0.059 -3.02 -H(0) 5.006e-14 - H2 2.503e-14 2.504e-14 -13.602 -13.601 0.000 28.50 + HCO3- 7.757e-04 7.497e-04 -3.110 -3.125 -0.015 25.87 + CO3-2 1.009e-10 8.802e-11 -9.996 -10.055 -0.059 -3.72 +H(0) 1.702e-14 + H2 8.510e-15 8.512e-15 -14.070 -14.070 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.500 -51.500 0.000 32.56 + O2 0.000e+00 0.000e+00 -50.563 -50.563 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 157 atm) - CH4(g) -19.73 -22.65 -2.92 CH4 + CH4(g) -21.60 -24.52 -2.91 CH4 CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. - H2(g) -10.47 -13.60 -3.13 H2 + H2(g) -10.94 -14.07 -3.13 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. - O2(g) -48.31 -51.50 -3.19 O2 + O2(g) -47.38 -50.56 -3.19 O2 Reaction step 14. @@ -6446,52 +6446,52 @@ H2O(g) 0.27 1.846e+00 0.224 1.149e-01 1.304e-01 1.543e-02 ----------------------------Description of solution---------------------------- - pH = 3.116 Charge balance - pe = 2.004 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 719 + pH = 3.117 Charge balance + pe = 2.331 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 718 Density (g/cm3) = 1.00348 Volume (L) = 1.09835 Activity of water = 0.981 - Ionic strength = 7.914e-04 + Ionic strength = 7.895e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 2.194e-10 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.126e+00 Temperature (deg C) = 75.00 Pressure (atm) = 169.99 - Electrical balance (eq) = -2.189e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 25 Total H = 1.107517e+02 - Total O = 5.762312e+01 + Total O = 5.762311e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.914e-04 7.654e-04 -3.102 -3.116 -0.014 0.00 - OH- 3.101e-10 2.995e-10 -9.508 -9.524 -0.015 -3.78 + H+ 7.895e-04 7.636e-04 -3.103 -3.117 -0.014 0.00 + OH- 3.134e-10 3.027e-10 -9.504 -9.519 -0.015 -5.01 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.34 -C(-4) 1.570e-23 - CH4 1.570e-23 1.570e-23 -22.804 -22.804 0.000 32.22 +C(-4) 3.692e-26 + CH4 3.692e-26 3.692e-26 -25.433 -25.433 0.000 32.22 C(4) 1.126e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 24.78 - HCO3- 7.914e-04 7.646e-04 -3.102 -3.117 -0.015 25.11 - CO3-2 1.014e-10 8.836e-11 -9.994 -10.054 -0.060 -2.92 -H(0) 4.501e-14 - H2 2.250e-14 2.251e-14 -13.648 -13.648 0.000 28.50 + HCO3- 7.895e-04 7.628e-04 -3.103 -3.118 -0.015 25.89 + CO3-2 1.023e-10 8.914e-11 -9.990 -10.050 -0.060 -3.61 +H(0) 9.911e-15 + H2 4.955e-15 4.956e-15 -14.305 -14.305 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.418 -51.418 0.000 32.53 + O2 0.000e+00 0.000e+00 -50.104 -50.104 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 170 atm) - CH4(g) -19.90 -22.80 -2.91 CH4 + CH4(g) -22.53 -25.43 -2.90 CH4 CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. - H2(g) -10.51 -13.65 -3.13 H2 + H2(g) -11.17 -14.30 -3.13 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. - O2(g) -48.23 -51.42 -3.19 O2 + O2(g) -46.91 -50.10 -3.19 O2 Reaction step 15. @@ -6537,21 +6537,21 @@ H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02 ----------------------------Description of solution---------------------------- - pH = 3.108 Charge balance - pe = 1.943 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 733 + pH = 3.109 Charge balance + pe = 2.317 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 731 Density (g/cm3) = 1.00448 Volume (L) = 1.09983 Activity of water = 0.980 - Ionic strength = 8.064e-04 + Ionic strength = 8.044e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 2.190e-10 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (deg C) = 75.00 Pressure (atm) = 184.67 - Electrical balance (eq) = -2.184e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 29 Total H = 1.107191e+02 Total O = 5.766882e+01 @@ -6560,29 +6560,29 @@ H2O(g) 0.32 2.085e+00 0.200 1.304e-01 1.467e-01 1.633e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.064e-04 7.797e-04 -3.093 -3.108 -0.015 0.00 - OH- 3.077e-10 2.970e-10 -9.512 -9.527 -0.015 -3.73 + H+ 8.044e-04 7.778e-04 -3.095 -3.109 -0.015 0.00 + OH- 3.114e-10 3.006e-10 -9.507 -9.522 -0.015 -5.05 H2O 5.551e+01 9.803e-01 1.744 -0.009 0.000 18.33 -C(-4) 5.635e-23 - CH4 5.635e-23 5.636e-23 -22.249 -22.249 0.000 32.22 +C(-4) 5.562e-26 + CH4 5.562e-26 5.563e-26 -25.255 -25.255 0.000 32.22 C(4) 1.158e+00 CO2 1.157e+00 1.157e+00 0.063 0.063 0.000 24.97 - HCO3- 8.064e-04 7.789e-04 -3.093 -3.109 -0.015 25.15 - CO3-2 1.029e-10 8.960e-11 -9.987 -10.048 -0.060 -2.80 -H(0) 6.094e-14 - H2 3.047e-14 3.047e-14 -13.516 -13.516 0.000 28.49 + HCO3- 8.044e-04 7.770e-04 -3.095 -3.110 -0.015 25.92 + CO3-2 1.039e-10 9.044e-11 -9.983 -10.044 -0.060 -3.48 +H(0) 1.080e-14 + H2 5.401e-15 5.402e-15 -14.268 -14.267 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.694 -51.694 0.000 32.49 + O2 0.000e+00 0.000e+00 -50.191 -50.191 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 185 atm) - CH4(g) -19.36 -22.25 -2.89 CH4 - CO2(g) 1.86 0.06 -1.80 CO2 Pressure 182.6 atm, phi 0.532. - H2(g) -10.38 -13.52 -3.13 H2 + CH4(g) -22.36 -25.25 -2.89 CH4 + CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532. + H2(g) -11.13 -14.27 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. - O2(g) -48.49 -51.69 -3.20 O2 + O2(g) -46.99 -50.19 -3.20 O2 Reaction step 16. @@ -6628,21 +6628,21 @@ H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02 ----------------------------Description of solution---------------------------- - pH = 3.099 Charge balance - pe = 1.915 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 748 + pH = 3.100 Charge balance + pe = 2.159 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 746 Density (g/cm3) = 1.00558 Volume (L) = 1.10140 Activity of water = 0.980 - Ionic strength = 8.229e-04 + Ionic strength = 8.208e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 2.154e-10 + Total alkalinity (eq/kg) = 1.226e-09 Total CO2 (mol/kg) = 1.191e+00 Temperature (deg C) = 75.00 Pressure (atm) = 201.97 - Electrical balance (eq) = -2.147e-10 + Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 31 Total H = 1.106849e+02 Total O = 5.771813e+01 @@ -6651,29 +6651,29 @@ H2O(g) 0.37 2.367e+00 0.178 1.467e-01 1.638e-01 1.710e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.229e-04 7.955e-04 -3.085 -3.099 -0.015 0.00 - OH- 3.054e-10 2.947e-10 -9.515 -9.531 -0.015 -3.67 + H+ 8.208e-04 7.935e-04 -3.086 -3.100 -0.015 0.00 + OH- 3.097e-10 2.988e-10 -9.509 -9.525 -0.015 -5.11 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.32 -C(-4) 1.112e-22 - CH4 1.112e-22 1.112e-22 -21.954 -21.954 0.000 32.22 +C(-4) 1.203e-24 + CH4 1.203e-24 1.203e-24 -23.920 -23.920 0.000 32.22 C(4) 1.191e+00 CO2 1.191e+00 1.191e+00 0.076 0.076 0.000 25.18 - HCO3- 8.229e-04 7.946e-04 -3.085 -3.100 -0.015 25.21 - CO3-2 1.048e-10 9.108e-11 -9.980 -10.041 -0.061 -2.66 -H(0) 7.090e-14 - H2 3.545e-14 3.546e-14 -13.450 -13.450 0.000 28.49 + HCO3- 8.208e-04 7.926e-04 -3.086 -3.101 -0.015 25.95 + CO3-2 1.058e-10 9.199e-11 -9.976 -10.036 -0.061 -3.34 +H(0) 2.287e-14 + H2 1.143e-14 1.144e-14 -13.942 -13.942 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.840 -51.840 0.000 32.45 + O2 0.000e+00 0.000e+00 -50.857 -50.857 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 202 atm) - CH4(g) -19.08 -21.95 -2.88 CH4 - CO2(g) 1.87 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. - H2(g) -10.32 -13.45 -3.13 H2 + CH4(g) -21.04 -23.92 -2.88 CH4 + CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. + H2(g) -10.81 -13.94 -3.13 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. - O2(g) -48.63 -51.84 -3.21 O2 + O2(g) -47.65 -50.86 -3.21 O2 Reaction step 17. @@ -6719,52 +6719,52 @@ H2O(g) 0.43 2.701e+00 0.158 1.638e-01 1.815e-01 1.771e-02 ----------------------------Description of solution---------------------------- - pH = 3.090 Charge balance - pe = 1.899 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 764 + pH = 3.091 Charge balance + pe = 2.156 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 762 Density (g/cm3) = 1.00681 Volume (L) = 1.10306 Activity of water = 0.979 - Ionic strength = 8.415e-04 + Ionic strength = 8.392e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 2.147e-10 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 1.228e+00 Temperature (deg C) = 75.00 Pressure (atm) = 222.59 - Electrical balance (eq) = -2.140e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 65 + Iterations = 66 Total H = 1.106495e+02 - Total O = 5.777240e+01 + Total O = 5.777239e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.415e-04 8.132e-04 -3.075 -3.090 -0.015 0.00 - OH- 3.032e-10 2.925e-10 -9.518 -9.534 -0.016 -3.59 + H+ 8.392e-04 8.110e-04 -3.076 -3.091 -0.015 0.00 + OH- 3.081e-10 2.973e-10 -9.511 -9.527 -0.016 -5.17 H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.783e-22 - CH4 1.783e-22 1.784e-22 -21.749 -21.749 0.000 32.22 +C(-4) 1.517e-24 + CH4 1.517e-24 1.517e-24 -23.819 -23.819 0.000 32.22 C(4) 1.228e+00 CO2 1.227e+00 1.227e+00 0.089 0.089 0.000 25.43 - HCO3- 8.415e-04 8.123e-04 -3.075 -3.090 -0.015 25.28 - CO3-2 1.070e-10 9.285e-11 -9.971 -10.032 -0.061 -2.49 -H(0) 7.813e-14 - H2 3.907e-14 3.907e-14 -13.408 -13.408 0.000 28.48 + HCO3- 8.392e-04 8.101e-04 -3.076 -3.091 -0.015 25.99 + CO3-2 1.081e-10 9.386e-11 -9.966 -10.028 -0.061 -3.17 +H(0) 2.373e-14 + H2 1.186e-14 1.187e-14 -13.926 -13.926 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.941 -51.941 0.000 32.40 + O2 0.000e+00 0.000e+00 -50.906 -50.906 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 223 atm) - CH4(g) -18.89 -21.75 -2.86 CH4 + CH4(g) -20.96 -23.82 -2.86 CH4 CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. - H2(g) -10.28 -13.41 -3.13 H2 + H2(g) -10.79 -13.93 -3.13 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. - O2(g) -48.72 -51.94 -3.22 O2 + O2(g) -47.68 -50.91 -3.22 O2 Reaction step 18. @@ -6810,52 +6810,52 @@ H2O(g) 0.49 3.098e+00 0.140 1.815e-01 1.996e-01 1.814e-02 ----------------------------Description of solution---------------------------- - pH = 3.079 Charge balance - pe = 1.887 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 784 + pH = 3.080 Charge balance + pe = 2.116 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 781 Density (g/cm3) = 1.00818 Volume (L) = 1.10485 Activity of water = 0.978 - Ionic strength = 8.627e-04 + Ionic strength = 8.601e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 2.145e-10 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 1.268e+00 Temperature (deg C) = 75.00 Pressure (atm) = 247.29 - Electrical balance (eq) = -2.137e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 74 + Iterations = 75 Total H = 1.106132e+02 - Total O = 5.783274e+01 + Total O = 5.783273e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.627e-04 8.334e-04 -3.064 -3.079 -0.015 0.00 - OH- 3.012e-10 2.904e-10 -9.521 -9.537 -0.016 -3.50 + H+ 8.601e-04 8.309e-04 -3.065 -3.080 -0.015 0.00 + OH- 3.069e-10 2.960e-10 -9.513 -9.529 -0.016 -5.24 H2O 5.551e+01 9.784e-01 1.744 -0.009 0.000 18.28 -C(-4) 2.685e-22 - CH4 2.685e-22 2.686e-22 -21.571 -21.571 0.000 32.22 +C(-4) 3.840e-24 + CH4 3.840e-24 3.841e-24 -23.416 -23.416 0.000 32.22 C(4) 1.268e+00 CO2 1.267e+00 1.267e+00 0.103 0.103 0.000 25.73 - HCO3- 8.627e-04 8.324e-04 -3.064 -3.080 -0.016 25.36 - CO3-2 1.096e-10 9.501e-11 -9.960 -10.022 -0.062 -2.30 -H(0) 8.448e-14 - H2 4.224e-14 4.225e-14 -13.374 -13.374 0.000 28.47 + HCO3- 8.601e-04 8.300e-04 -3.065 -3.081 -0.015 26.03 + CO3-2 1.109e-10 9.612e-11 -9.955 -10.017 -0.062 -2.97 +H(0) 2.921e-14 + H2 1.461e-14 1.461e-14 -13.835 -13.835 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.029 -52.029 0.000 32.34 + O2 0.000e+00 0.000e+00 -51.107 -51.107 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 247 atm) - CH4(g) -18.73 -21.57 -2.84 CH4 + CH4(g) -20.58 -23.42 -2.84 CH4 CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. - H2(g) -10.24 -13.37 -3.13 H2 + H2(g) -10.70 -13.84 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. - O2(g) -48.79 -52.03 -3.23 O2 + O2(g) -47.87 -51.11 -3.23 O2 Reaction step 19. @@ -6901,19 +6901,19 @@ H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02 ----------------------------Description of solution---------------------------- - pH = 3.067 Charge balance - pe = 1.917 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 805 + pH = 3.069 Charge balance + pe = 2.303 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 803 Density (g/cm3) = 1.00973 Volume (L) = 1.10678 Activity of water = 0.978 - Ionic strength = 8.869e-04 + Ionic strength = 8.841e-04 Mass of water (kg) = 9.961e-01 - Total alkalinity (eq/kg) = 2.144e-10 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 1.311e+00 Temperature (deg C) = 75.00 Pressure (atm) = 276.96 - Electrical balance (eq) = -2.135e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 82 Total H = 1.105765e+02 @@ -6924,33 +6924,40 @@ H2O(g) 0.55 3.570e+00 0.123 1.996e-01 2.180e-01 1.834e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.869e-04 8.564e-04 -3.052 -3.067 -0.015 0.00 - OH- 2.993e-10 2.885e-10 -9.524 -9.540 -0.016 -3.40 + H+ 8.841e-04 8.538e-04 -3.054 -3.069 -0.015 0.00 + OH- 3.062e-10 2.952e-10 -9.514 -9.530 -0.016 -5.33 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.26 -C(-4) 1.903e-22 - CH4 1.903e-22 1.904e-22 -21.721 -21.720 0.000 32.22 +C(-4) 1.533e-25 + CH4 1.533e-25 1.533e-25 -24.815 -24.814 0.000 32.22 C(4) 1.311e+00 CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 26.08 - HCO3- 8.869e-04 8.554e-04 -3.052 -3.068 -0.016 25.45 - CO3-2 1.128e-10 9.765e-11 -9.948 -10.010 -0.063 -2.06 -H(0) 7.537e-14 - H2 3.769e-14 3.769e-14 -13.424 -13.424 0.000 28.45 + HCO3- 8.841e-04 8.528e-04 -3.054 -3.069 -0.016 26.08 + CO3-2 1.142e-10 9.888e-11 -9.942 -10.005 -0.063 -2.73 +H(0) 1.270e-14 + H2 6.349e-15 6.350e-15 -14.197 -14.197 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.954 -51.954 0.000 32.27 + O2 0.000e+00 0.000e+00 -50.407 -50.407 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 277 atm) - CH4(g) -18.90 -21.72 -2.82 CH4 - CO2(g) 1.89 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. - H2(g) -10.29 -13.42 -3.13 H2 + CH4(g) -22.00 -24.81 -2.81 CH4 + CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. + H2(g) -11.06 -14.20 -3.13 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. - O2(g) -48.70 -51.95 -3.25 O2 + O2(g) -47.16 -50.41 -3.25 O2 Reaction step 20. +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. @@ -6992,21 +6999,21 @@ H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02 ----------------------------Description of solution---------------------------- - pH = 3.054 Charge balance - pe = 1.982 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 830 + pH = 3.055 Charge balance + pe = 2.529 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 828 Density (g/cm3) = 1.01146 Volume (L) = 1.10884 Activity of water = 0.977 - Ionic strength = 9.148e-04 + Ionic strength = 9.118e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 2.143e-10 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 1.358e+00 Temperature (deg C) = 75.00 Pressure (atm) = 312.64 - Electrical balance (eq) = -2.133e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 + Iterations = 24 Total H = 1.105399e+02 Total O = 5.797480e+01 @@ -7015,29 +7022,29 @@ H2O(g) 0.62 4.130e+00 0.109 2.180e-01 2.363e-01 1.829e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.148e-04 8.830e-04 -3.039 -3.054 -0.015 0.00 - OH- 2.977e-10 2.868e-10 -9.526 -9.542 -0.016 -3.28 + H+ 9.118e-04 8.802e-04 -3.040 -3.055 -0.015 0.00 + OH- 3.060e-10 2.949e-10 -9.514 -9.530 -0.016 -5.43 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.23 -C(-4) 7.281e-23 - CH4 7.281e-23 7.283e-23 -22.138 -22.138 0.000 32.22 +C(-4) 2.983e-27 + CH4 2.983e-27 2.984e-27 -26.525 -26.525 0.000 32.22 C(4) 1.358e+00 CO2 1.357e+00 1.358e+00 0.133 0.133 0.000 26.49 - HCO3- 9.148e-04 8.819e-04 -3.039 -3.055 -0.016 25.56 - CO3-2 1.168e-10 1.009e-10 -9.933 -9.996 -0.064 -1.79 -H(0) 5.738e-14 - H2 2.869e-14 2.869e-14 -13.542 -13.542 0.000 28.44 + HCO3- 9.118e-04 8.791e-04 -3.040 -3.056 -0.016 26.15 + CO3-2 1.183e-10 1.023e-10 -9.927 -9.990 -0.063 -2.46 +H(0) 4.591e-15 + H2 2.295e-15 2.296e-15 -14.639 -14.639 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.746 -51.746 0.000 32.18 + O2 0.000e+00 0.000e+00 -49.553 -49.553 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 313 atm) - CH4(g) -19.35 -22.14 -2.79 CH4 + CH4(g) -23.74 -26.53 -2.78 CH4 CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. - H2(g) -10.41 -13.54 -3.13 H2 + H2(g) -11.51 -14.64 -3.13 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. - O2(g) -48.48 -51.75 -3.27 O2 + O2(g) -46.28 -49.55 -3.27 O2 Reaction step 21. @@ -7083,21 +7090,21 @@ H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02 ----------------------------Description of solution---------------------------- - pH = 3.039 Charge balance - pe = 1.946 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 860 + pH = 3.041 Charge balance + pe = 12.718 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 857 Density (g/cm3) = 1.01340 Volume (L) = 1.11100 Activity of water = 0.976 - Ionic strength = 9.472e-04 + Ionic strength = 9.440e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 2.142e-10 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 1.409e+00 Temperature (deg C) = 75.00 Pressure (atm) = 355.56 - Electrical balance (eq) = -2.132e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 99 + Iterations = 31 Total H = 1.105040e+02 Total O = 5.805714e+01 @@ -7106,40 +7113,33 @@ H2O(g) 0.68 4.795e+00 0.096 2.363e-01 2.542e-01 1.795e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.472e-04 9.138e-04 -3.024 -3.039 -0.016 0.00 - OH- 2.963e-10 2.853e-10 -9.528 -9.545 -0.016 -3.13 + H+ 9.440e-04 9.108e-04 -3.025 -3.041 -0.016 0.00 + OH- 3.066e-10 2.953e-10 -9.513 -9.530 -0.016 -5.54 H2O 5.551e+01 9.760e-01 1.744 -0.011 0.000 18.20 -C(-4) 1.829e-22 - CH4 1.829e-22 1.830e-22 -21.738 -21.738 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.925 -107.925 0.000 32.22 C(4) 1.409e+00 CO2 1.408e+00 1.408e+00 0.149 0.149 0.000 26.97 - HCO3- 9.472e-04 9.127e-04 -3.024 -3.040 -0.016 25.69 - CO3-2 1.216e-10 1.049e-10 -9.915 -9.979 -0.064 -1.47 -H(0) 6.954e-14 - H2 3.477e-14 3.478e-14 -13.459 -13.459 0.000 28.42 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.948 -51.948 0.000 32.08 + HCO3- 9.440e-04 9.097e-04 -3.025 -3.041 -0.016 26.22 + CO3-2 1.234e-10 1.064e-10 -9.909 -9.973 -0.064 -2.13 +H(0) 1.974e-35 + H2 9.870e-36 9.872e-36 -35.006 -35.006 0.000 28.42 +O(0) 2.797e-09 + O2 1.398e-09 1.399e-09 -8.854 -8.854 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 356 atm) - CH4(g) -18.99 -21.74 -2.75 CH4 - CO2(g) 1.90 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. - H2(g) -10.33 -13.46 -3.13 H2 + CH4(g) -105.18 -107.93 -2.75 CH4 + CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. + H2(g) -31.87 -35.01 -3.13 H2 H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. - O2(g) -48.65 -51.95 -3.29 O2 + O2(g) -5.56 -8.85 -3.29 O2 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. @@ -7181,52 +7181,52 @@ H2O(g) 0.75 5.580e+00 0.085 2.542e-01 2.715e-01 1.729e-02 ----------------------------Description of solution---------------------------- - pH = 3.022 Charge balance - pe = 2.020 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 894 + pH = 3.024 Charge balance + pe = 12.734 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 891 Density (g/cm3) = 1.01555 Volume (L) = 1.11322 Activity of water = 0.975 - Ionic strength = 9.850e-04 + Ionic strength = 9.817e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 2.138e-10 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 1.463e+00 Temperature (deg C) = 75.00 Pressure (atm) = 407.24 - Electrical balance (eq) = -2.128e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 66 + Iterations = 19 Total H = 1.104694e+02 - Total O = 5.814643e+01 + Total O = 5.814642e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.850e-04 9.498e-04 -3.007 -3.022 -0.016 0.00 - OH- 2.954e-10 2.842e-10 -9.530 -9.546 -0.017 -2.96 + H+ 9.817e-04 9.466e-04 -3.008 -3.024 -0.016 0.00 + OH- 3.083e-10 2.967e-10 -9.511 -9.528 -0.017 -5.68 H2O 5.551e+01 9.751e-01 1.744 -0.011 0.000 18.16 -C(-4) 6.247e-23 - CH4 6.247e-23 6.249e-23 -22.204 -22.204 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.932 -107.932 0.000 32.22 C(4) 1.463e+00 CO2 1.462e+00 1.462e+00 0.165 0.165 0.000 27.53 - HCO3- 9.850e-04 9.485e-04 -3.007 -3.023 -0.016 25.84 - CO3-2 1.276e-10 1.098e-10 -9.894 -9.959 -0.065 -1.10 -H(0) 5.085e-14 - H2 2.543e-14 2.543e-14 -13.595 -13.595 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.718 -51.718 0.000 31.97 + HCO3- 9.817e-04 9.454e-04 -3.008 -3.024 -0.016 26.31 + CO3-2 1.296e-10 1.115e-10 -9.887 -9.953 -0.065 -1.74 +H(0) 1.881e-35 + H2 9.406e-36 9.408e-36 -35.027 -35.026 0.000 28.40 +O(0) 2.798e-09 + O2 1.399e-09 1.399e-09 -8.854 -8.854 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 407 atm) - CH4(g) -19.49 -22.20 -2.71 CH4 - CO2(g) 1.90 0.17 -1.74 CO2 Pressure 401.7 atm, phi 0.385. - H2(g) -10.46 -13.59 -3.13 H2 + CH4(g) -105.22 -107.93 -2.71 CH4 + CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385. + H2(g) -31.89 -35.03 -3.13 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. - O2(g) -48.40 -51.72 -3.32 O2 + O2(g) -5.53 -8.85 -3.32 O2 Reaction step 23. @@ -7272,21 +7272,21 @@ H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02 ----------------------------Description of solution---------------------------- - pH = 3.003 Charge balance - pe = 1.978 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 934 + pH = 3.005 Charge balance + pe = 12.752 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 931 Density (g/cm3) = 1.01793 Volume (L) = 1.11539 Activity of water = 0.974 - Ionic strength = 1.029e-03 + Ionic strength = 1.026e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 2.135e-10 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 1.519e+00 Temperature (deg C) = 75.00 Pressure (atm) = 469.52 - Electrical balance (eq) = -2.124e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 21 Total H = 1.104369e+02 Total O = 5.824097e+01 @@ -7295,29 +7295,29 @@ H2O(g) 0.81 6.503e+00 0.076 2.715e-01 2.878e-01 1.627e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.029e-03 9.920e-04 -2.987 -3.003 -0.016 0.00 - OH- 2.949e-10 2.835e-10 -9.530 -9.547 -0.017 -2.77 + H+ 1.026e-03 9.888e-04 -2.989 -3.005 -0.016 0.00 + OH- 3.113e-10 2.994e-10 -9.507 -9.524 -0.017 -5.83 H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.11 -C(-4) 1.833e-22 - CH4 1.833e-22 1.833e-22 -21.737 -21.737 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.941 -107.941 0.000 32.22 C(4) 1.519e+00 CO2 1.518e+00 1.519e+00 0.181 0.181 0.000 28.18 - HCO3- 1.029e-03 9.906e-04 -2.987 -3.004 -0.017 26.02 - CO3-2 1.351e-10 1.159e-10 -9.869 -9.936 -0.067 -0.66 -H(0) 6.317e-14 - H2 3.158e-14 3.159e-14 -13.501 -13.500 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.956 -51.956 0.000 31.84 + HCO3- 1.026e-03 9.875e-04 -2.989 -3.005 -0.017 26.41 + CO3-2 1.374e-10 1.179e-10 -9.862 -9.929 -0.067 -1.30 +H(0) 1.776e-35 + H2 8.879e-36 8.881e-36 -35.052 -35.052 0.000 28.38 +O(0) 2.799e-09 + O2 1.399e-09 1.400e-09 -8.854 -8.854 0.000 31.84 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 470 atm) - CH4(g) -19.07 -21.74 -2.66 CH4 + CH4(g) -105.28 -107.94 -2.66 CH4 CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. - H2(g) -10.37 -13.50 -3.13 H2 + H2(g) -31.92 -35.05 -3.13 H2 H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. - O2(g) -48.60 -51.96 -3.36 O2 + O2(g) -5.50 -8.85 -3.36 O2 Reaction step 24. @@ -7363,21 +7363,21 @@ H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02 ----------------------------Description of solution---------------------------- - pH = 2.982 Charge balance - pe = 2.047 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 981 + pH = 2.983 Charge balance + pe = 12.773 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 978 Density (g/cm3) = 1.02055 Volume (L) = 1.11734 Activity of water = 0.973 - Ionic strength = 1.082e-03 + Ionic strength = 1.079e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 2.136e-10 + Total alkalinity (eq/kg) = 1.230e-09 Total CO2 (mol/kg) = 1.576e+00 Temperature (deg C) = 75.00 Pressure (atm) = 544.80 - Electrical balance (eq) = -2.124e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 + Iterations = 23 Total H = 1.104072e+02 Total O = 5.833750e+01 @@ -7386,29 +7386,29 @@ H2O(g) 0.88 7.586e+00 0.068 2.878e-01 3.026e-01 1.485e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 0.00 - OH- 2.949e-10 2.834e-10 -9.530 -9.548 -0.017 -2.54 + H+ 1.079e-03 1.039e-03 -2.967 -2.983 -0.016 0.00 + OH- 3.163e-10 3.039e-10 -9.500 -9.517 -0.017 -6.01 H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.06 -C(-4) 7.254e-23 - CH4 7.254e-23 7.256e-23 -22.139 -22.139 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.955 -107.955 0.000 32.22 C(4) 1.576e+00 CO2 1.574e+00 1.575e+00 0.197 0.197 0.000 28.93 - HCO3- 1.082e-03 1.040e-03 -2.966 -2.983 -0.017 26.23 - CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -0.15 -H(0) 4.711e-14 - H2 2.356e-14 2.356e-14 -13.628 -13.628 0.000 28.36 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.762 -51.761 0.000 31.68 + HCO3- 1.079e-03 1.038e-03 -2.967 -2.984 -0.017 26.52 + CO3-2 1.471e-10 1.258e-10 -9.832 -9.900 -0.068 -0.77 +H(0) 1.657e-35 + H2 8.285e-36 8.287e-36 -35.082 -35.082 0.000 28.36 +O(0) 2.799e-09 + O2 1.400e-09 1.400e-09 -8.854 -8.854 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 545 atm) - CH4(g) -19.53 -22.14 -2.61 CH4 + CH4(g) -105.35 -107.95 -2.60 CH4 CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. - H2(g) -10.50 -13.63 -3.13 H2 + H2(g) -31.95 -35.08 -3.13 H2 H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. - O2(g) -48.36 -51.76 -3.40 O2 + O2(g) -5.46 -8.85 -3.40 O2 Reaction step 25. @@ -7454,21 +7454,21 @@ H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02 ----------------------------Description of solution---------------------------- - pH = 2.958 Charge balance - pe = 2.181 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1038 + pH = 2.959 Charge balance + pe = 12.796 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1035 Density (g/cm3) = 1.02342 Volume (L) = 1.11879 Activity of water = 0.972 - Ionic strength = 1.145e-03 + Ionic strength = 1.142e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 2.130e-10 + Total alkalinity (eq/kg) = 1.230e-09 Total CO2 (mol/kg) = 1.629e+00 Temperature (deg C) = 75.00 Pressure (atm) = 636.28 - Electrical balance (eq) = -2.118e-10 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 62 + Iterations = 25 Total H = 1.103812e+02 Total O = 5.843032e+01 @@ -7477,29 +7477,29 @@ H2O(g) 0.95 8.849e+00 0.062 3.026e-01 3.156e-01 1.300e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.145e-03 1.102e-03 -2.941 -2.958 -0.017 0.00 - OH- 2.958e-10 2.839e-10 -9.529 -9.547 -0.018 -2.27 + H+ 1.142e-03 1.099e-03 -2.942 -2.959 -0.017 0.00 + OH- 3.239e-10 3.109e-10 -9.490 -9.507 -0.018 -6.21 H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 17.99 -C(-4) 8.879e-24 - CH4 8.879e-24 8.881e-24 -23.052 -23.052 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.973 -107.973 0.000 32.22 C(4) 1.629e+00 CO2 1.628e+00 1.628e+00 0.212 0.212 0.000 29.79 - HCO3- 1.145e-03 1.100e-03 -2.941 -2.959 -0.017 26.47 - CO3-2 1.566e-10 1.335e-10 -9.805 -9.874 -0.069 0.44 -H(0) 2.591e-14 - H2 1.295e-14 1.296e-14 -13.888 -13.888 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.315 -51.314 0.000 31.51 + HCO3- 1.142e-03 1.098e-03 -2.942 -2.960 -0.017 26.66 + CO3-2 1.594e-10 1.359e-10 -9.797 -9.867 -0.069 -0.17 +H(0) 1.524e-35 + H2 7.621e-36 7.623e-36 -35.118 -35.118 0.000 28.33 +O(0) 2.800e-09 + O2 1.400e-09 1.400e-09 -8.854 -8.854 0.000 31.51 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 636 atm) - CH4(g) -20.51 -23.05 -2.54 CH4 - CO2(g) 1.90 0.21 -1.69 CO2 Pressure 627.4 atm, phi 0.360. - H2(g) -10.75 -13.89 -3.13 H2 + CH4(g) -105.44 -107.97 -2.53 CH4 + CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360. + H2(g) -31.99 -35.12 -3.13 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. - O2(g) -47.87 -51.31 -3.45 O2 + O2(g) -5.41 -8.85 -3.45 O2 Reaction step 26. @@ -7545,21 +7545,21 @@ H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02 ----------------------------Description of solution---------------------------- - pH = 2.930 Charge balance - pe = 1.961 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1106 + pH = 2.931 Charge balance + pe = 12.822 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1105 Density (g/cm3) = 1.02658 Volume (L) = 1.11926 Activity of water = 0.972 - Ionic strength = 1.221e-03 + Ionic strength = 1.220e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 2.123e-10 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 1.675e+00 Temperature (deg C) = 75.00 Pressure (atm) = 748.40 - Electrical balance (eq) = -2.110e-10 + Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 62 + Iterations = 27 Total H = 1.103599e+02 Total O = 5.851008e+01 @@ -7568,29 +7568,29 @@ H2O(g) 1.01 1.032e+01 0.057 3.156e-01 3.263e-01 1.063e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.221e-03 1.174e-03 -2.913 -2.930 -0.017 0.00 - OH- 2.975e-10 2.854e-10 -9.526 -9.545 -0.018 -1.96 + H+ 1.220e-03 1.173e-03 -2.914 -2.931 -0.017 0.00 + OH- 3.352e-10 3.215e-10 -9.475 -9.493 -0.018 -6.44 H2O 5.551e+01 9.715e-01 1.744 -0.013 0.000 17.91 -C(-4) 7.852e-22 - CH4 7.852e-22 7.855e-22 -21.105 -21.105 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.998 -107.998 0.000 32.22 C(4) 1.675e+00 CO2 1.674e+00 1.674e+00 0.224 0.224 0.000 30.79 - HCO3- 1.221e-03 1.172e-03 -2.913 -2.931 -0.018 26.75 - CO3-2 1.723e-10 1.463e-10 -9.764 -9.835 -0.071 1.12 -H(0) 7.279e-14 - H2 3.640e-14 3.641e-14 -13.439 -13.439 0.000 28.29 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.300 -52.300 0.000 31.30 + HCO3- 1.220e-03 1.171e-03 -2.914 -2.931 -0.018 26.82 + CO3-2 1.753e-10 1.488e-10 -9.756 -9.827 -0.071 0.53 +H(0) 1.377e-35 + H2 6.883e-36 6.885e-36 -35.162 -35.162 0.000 28.29 +O(0) 2.801e-09 + O2 1.400e-09 1.401e-09 -8.854 -8.854 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 748 atm) - CH4(g) -18.65 -21.10 -2.46 CH4 - CO2(g) 1.89 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. - H2(g) -10.31 -13.44 -3.13 H2 + CH4(g) -105.55 -108.00 -2.45 CH4 + CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. + H2(g) -32.03 -35.16 -3.13 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. - O2(g) -48.79 -52.30 -3.51 O2 + O2(g) -5.35 -8.85 -3.51 O2 Reaction step 27. @@ -7637,20 +7637,20 @@ H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03 ----------------------------Description of solution---------------------------- pH = 2.898 Charge balance - pe = 12.637 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1191 + pe = 12.852 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1192 Density (g/cm3) = 1.03007 Volume (L) = 1.11800 Activity of water = 0.971 - Ionic strength = 1.316e-03 + Ionic strength = 1.317e-03 Mass of water (kg) = 9.940e-01 - Total alkalinity (eq/kg) = 2.120e-10 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 1.705e+00 Temperature (deg C) = 75.00 Pressure (atm) = 887.80 - Electrical balance (eq) = -2.107e-10 + Electrical balance (eq) = -1.221e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 + Iterations = 31 Total H = 1.103446e+02 Total O = 5.856166e+01 @@ -7659,29 +7659,29 @@ H2O(g) 1.08 1.203e+01 0.053 3.263e-01 3.339e-01 7.633e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.316e-03 1.264e-03 -2.881 -2.898 -0.018 0.00 - OH- 3.006e-10 2.879e-10 -9.522 -9.541 -0.019 -1.60 + H+ 1.317e-03 1.265e-03 -2.880 -2.898 -0.018 0.00 + OH- 3.522e-10 3.373e-10 -9.453 -9.472 -0.019 -6.70 H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.315 -106.315 0.000 32.22 + CH4 0.000e+00 0.000e+00 -108.031 -108.031 0.000 32.22 C(4) 1.705e+00 CO2 1.704e+00 1.704e+00 0.231 0.232 0.000 31.94 - HCO3- 1.316e-03 1.261e-03 -2.881 -2.899 -0.018 27.08 - CO3-2 1.934e-10 1.634e-10 -9.714 -9.787 -0.073 1.91 -H(0) 3.261e-35 - H2 1.630e-35 1.631e-35 -34.788 -34.788 0.000 28.25 -O(0) 3.883e-10 - O2 1.942e-10 1.942e-10 -9.712 -9.712 0.000 31.07 + HCO3- 1.317e-03 1.263e-03 -2.880 -2.899 -0.018 27.01 + CO3-2 1.964e-10 1.659e-10 -9.707 -9.780 -0.073 1.35 +H(0) 1.214e-35 + H2 6.071e-36 6.073e-36 -35.217 -35.217 0.000 28.25 +O(0) 2.801e-09 + O2 1.401e-09 1.401e-09 -8.854 -8.854 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 888 atm) - CH4(g) -103.96 -106.31 -2.36 CH4 - CO2(g) 1.87 0.23 -1.64 CO2 Pressure 875.8 atm, phi 0.375. - H2(g) -31.65 -34.79 -3.13 H2 + CH4(g) -105.68 -108.03 -2.35 CH4 + CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375. + H2(g) -32.08 -35.22 -3.13 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. - O2(g) -6.13 -9.71 -3.58 O2 + O2(g) -5.27 -8.85 -3.58 O2 Reaction step 28. @@ -7727,52 +7727,52 @@ H2O(g) 1.15 1.403e+01 0.051 3.339e-01 3.377e-01 3.793e-03 ----------------------------Description of solution---------------------------- - pH = 2.861 Charge balance - pe = 12.672 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1299 + pH = 2.859 Charge balance + pe = 12.888 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1305 Density (g/cm3) = 1.03404 Volume (L) = 1.11377 Activity of water = 0.971 - Ionic strength = 1.436e-03 + Ionic strength = 1.443e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 2.113e-10 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 1.706e+00 Temperature (deg C) = 75.00 Pressure (atm) = 1064.99 - Electrical balance (eq) = -2.100e-10 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 37 Total H = 1.103371e+02 - Total O = 5.856062e+01 + Total O = 5.856063e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.436e-03 1.377e-03 -2.843 -2.861 -0.018 0.00 - OH- 3.053e-10 2.920e-10 -9.515 -9.535 -0.019 -1.18 + H+ 1.443e-03 1.383e-03 -2.841 -2.859 -0.018 0.00 + OH- 3.781e-10 3.616e-10 -9.422 -9.442 -0.019 -7.01 H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 17.71 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.360 -106.360 0.000 32.22 + CH4 0.000e+00 0.000e+00 -108.076 -108.076 0.000 32.22 C(4) 1.706e+00 CO2 1.705e+00 1.706e+00 0.232 0.232 0.000 33.27 - HCO3- 1.436e-03 1.375e-03 -2.843 -2.862 -0.019 27.46 - CO3-2 2.227e-10 1.871e-10 -9.652 -9.728 -0.076 2.85 -H(0) 2.783e-35 - H2 1.391e-35 1.392e-35 -34.857 -34.856 0.000 28.21 -O(0) 3.883e-10 - O2 1.942e-10 1.942e-10 -9.712 -9.712 0.000 30.79 + HCO3- 1.443e-03 1.381e-03 -2.841 -2.860 -0.019 27.23 + CO3-2 2.252e-10 1.892e-10 -9.647 -9.723 -0.076 2.32 +H(0) 1.036e-35 + H2 5.181e-36 5.183e-36 -35.286 -35.285 0.000 28.21 +O(0) 2.801e-09 + O2 1.401e-09 1.401e-09 -8.854 -8.854 0.000 30.79 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(348 K, 1065 atm) - CH4(g) -104.12 -106.36 -2.24 CH4 - CO2(g) 1.85 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. - H2(g) -31.72 -34.86 -3.13 H2 + CH4(g) -105.84 -108.08 -2.23 CH4 + CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. + H2(g) -32.15 -35.29 -3.13 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. - O2(g) -6.04 -9.71 -3.67 O2 + O2(g) -5.18 -8.85 -3.67 O2 ------------------ @@ -7841,21 +7841,21 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 ----------------------------Description of solution---------------------------- pH = 6.120 Charge balance - pe = -0.511 Adjusted to redox equilibrium + pe = 6.720 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 1 Density (g/cm3) = 0.95835 Volume (L) = 1.04285 Activity of water = 1.000 - Ionic strength = 7.596e-07 + Ionic strength = 7.610e-07 Mass of water (kg) = 9.994e-01 - Total alkalinity (eq/kg) = 2.209e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 100.00 Pressure (atm) = 1.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 21 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 + Iterations = 23 Total H = 1.109467e+02 Total O = 5.547337e+01 @@ -7864,21 +7864,21 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.597e-07 7.588e-07 -6.119 -6.120 -0.001 -6.23 - H+ 7.595e-07 7.586e-07 -6.119 -6.120 -0.001 0.00 + OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 + H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 -H(0) 4.728e-15 - H2 2.364e-15 2.364e-15 -14.626 -14.626 0.000 28.57 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.788 -43.788 0.000 33.90 +H(0) 1.629e-29 + H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 +O(0) 2.746e-15 + O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1 atm) - H2(g) -11.53 -14.63 -3.10 H2 + H2(g) -25.99 -29.09 -3.10 H2 H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. - O2(g) -40.67 -43.79 -3.11 O2 + O2(g) -11.75 -14.86 -3.11 O2 Reaction step 2. @@ -7924,19 +7924,19 @@ H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03 ----------------------------Description of solution---------------------------- - pH = 3.535 Charge balance - pe = 2.072 Adjusted to redox equilibrium + pH = 3.536 Charge balance + pe = 9.294 Adjusted to redox equilibrium Specific Conductance (uS/cm, 100 oC) = 365 Density (g/cm3) = 0.96456 Volume (L) = 1.05771 Activity of water = 0.996 - Ionic strength = 2.982e-04 + Ionic strength = 2.980e-04 Mass of water (kg) = 9.993e-01 - Total alkalinity (eq/kg) = 2.204e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 2.253e-01 Temperature (deg C) = 100.00 Pressure (atm) = 23.30 - Electrical balance (eq) = -2.203e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.109328e+02 @@ -7947,29 +7947,29 @@ H2O(g) 0.06 1.138e+00 0.877 3.285e-02 3.980e-02 6.953e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 2.982e-04 2.916e-04 -3.525 -3.535 -0.010 0.00 - OH- 2.050e-09 2.003e-09 -8.688 -8.698 -0.010 -6.08 + H+ 2.980e-04 2.914e-04 -3.526 -3.536 -0.010 0.00 + OH- 2.059e-09 2.011e-09 -8.686 -8.697 -0.010 -6.02 H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.78 -C(-4) 9.497e-31 - CH4 9.497e-31 9.498e-31 -30.022 -30.022 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.804 -87.804 0.000 32.22 C(4) 2.253e-01 CO2 2.250e-01 2.250e-01 -0.648 -0.648 0.000 21.03 - HCO3- 2.982e-04 2.914e-04 -3.525 -3.535 -0.010 22.85 - CO3-2 7.839e-11 7.147e-11 -10.106 -10.146 -0.040 -7.44 -H(0) 4.656e-15 - H2 2.328e-15 2.328e-15 -14.633 -14.633 0.000 28.56 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.795 -43.795 0.000 33.82 + HCO3- 2.980e-04 2.912e-04 -3.526 -3.536 -0.010 24.63 + CO3-2 7.857e-11 7.164e-11 -10.105 -10.145 -0.040 -8.82 +H(0) 1.670e-29 + H2 8.350e-30 8.351e-30 -29.078 -29.078 0.000 28.56 +O(0) 2.493e-15 + O2 1.247e-15 1.247e-15 -14.904 -14.904 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 23 atm) - CH4(g) -26.98 -30.02 -3.04 CH4 + CH4(g) -84.76 -87.80 -3.04 CH4 CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. - H2(g) -11.53 -14.63 -3.10 H2 + H2(g) -25.98 -29.08 -3.10 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. - O2(g) -40.67 -43.79 -3.13 O2 + O2(g) -11.78 -14.90 -3.13 O2 Reaction step 3. @@ -8016,20 +8016,20 @@ H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03 ----------------------------Description of solution---------------------------- pH = 3.406 Charge balance - pe = 9.245 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 493 + pe = 2.161 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 492 Density (g/cm3) = 0.96949 Volume (L) = 1.06944 Activity of water = 0.993 - Ionic strength = 4.034e-04 + Ionic strength = 4.029e-04 Mass of water (kg) = 9.991e-01 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 4.055e-01 Temperature (deg C) = 100.00 Pressure (atm) = 44.13 - Electrical balance (eq) = -2.206e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 + Iterations = 34 Total H = 1.109161e+02 Total O = 5.626837e+01 @@ -8038,29 +8038,29 @@ H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.344e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.034e-04 3.930e-04 -3.394 -3.406 -0.011 0.00 - OH- 1.547e-09 1.506e-09 -8.810 -8.822 -0.012 -5.97 + H+ 4.029e-04 3.925e-04 -3.395 -3.406 -0.011 0.00 + OH- 1.555e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11 H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -86.125 -86.125 0.000 32.22 +C(-4) 3.478e-30 + CH4 3.478e-30 3.478e-30 -29.459 -29.459 0.000 32.22 C(4) 4.055e-01 CO2 4.051e-01 4.051e-01 -0.392 -0.392 0.000 21.38 - HCO3- 4.034e-04 3.927e-04 -3.394 -3.406 -0.012 22.95 - CO3-2 8.115e-11 7.293e-11 -10.091 -10.137 -0.046 -7.19 -H(0) 3.742e-29 - H2 1.871e-29 1.871e-29 -28.728 -28.728 0.000 28.55 -O(0) 4.760e-16 - O2 2.380e-16 2.380e-16 -15.623 -15.623 0.000 33.76 + HCO3- 4.029e-04 3.923e-04 -3.395 -3.406 -0.012 24.70 + CO3-2 8.150e-11 7.325e-11 -10.089 -10.135 -0.046 -8.56 +H(0) 5.490e-15 + H2 2.745e-15 2.745e-15 -14.561 -14.561 0.000 28.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.956 -43.956 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 44 atm) - CH4(g) -83.10 -86.12 -3.03 CH4 + CH4(g) -26.43 -29.46 -3.02 CH4 CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. - H2(g) -25.63 -28.73 -3.10 H2 + H2(g) -11.46 -14.56 -3.10 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. - O2(g) -12.49 -15.62 -3.14 O2 + O2(g) -40.82 -43.96 -3.14 O2 Reaction step 4. @@ -8106,21 +8106,21 @@ H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03 ----------------------------Description of solution---------------------------- - pH = 3.338 Charge balance - pe = 2.072 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 577 + pH = 3.339 Charge balance + pe = 1.840 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 576 Density (g/cm3) = 0.97342 Volume (L) = 1.07863 Activity of water = 0.991 - Ionic strength = 4.723e-04 + Ionic strength = 4.715e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 2.210e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 5.489e-01 Temperature (deg C) = 100.00 Pressure (atm) = 63.41 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 24 Total H = 1.108964e+02 Total O = 5.654487e+01 @@ -8129,29 +8129,29 @@ H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.800e-02 9.850e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 4.723e-04 4.593e-04 -3.326 -3.338 -0.012 0.00 - OH- 1.344e-09 1.305e-09 -8.872 -8.884 -0.013 -5.87 + H+ 4.715e-04 4.585e-04 -3.327 -3.339 -0.012 0.00 + OH- 1.352e-09 1.313e-09 -8.869 -8.882 -0.013 -6.19 H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74 -C(-4) 8.330e-29 - CH4 8.330e-29 8.331e-29 -28.079 -28.079 0.000 32.22 +C(-4) 5.911e-27 + CH4 5.911e-27 5.911e-27 -26.228 -26.228 0.000 32.22 C(4) 5.489e-01 CO2 5.484e-01 5.485e-01 -0.261 -0.261 0.000 21.69 - HCO3- 4.723e-04 4.590e-04 -3.326 -3.338 -0.012 23.04 - CO3-2 8.336e-11 7.430e-11 -10.079 -10.129 -0.050 -6.96 -H(0) 1.113e-14 - H2 5.564e-15 5.564e-15 -14.255 -14.255 0.000 28.54 + HCO3- 4.715e-04 4.582e-04 -3.327 -3.339 -0.012 24.76 + CO3-2 8.387e-11 7.477e-11 -10.076 -10.126 -0.050 -8.33 +H(0) 3.229e-14 + H2 1.615e-14 1.615e-14 -13.792 -13.792 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.587 -44.587 0.000 33.69 + O2 0.000e+00 0.000e+00 -45.512 -45.512 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 63 atm) - CH4(g) -25.07 -28.08 -3.01 CH4 - CO2(g) 1.68 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. - H2(g) -11.15 -14.25 -3.10 H2 + CH4(g) -23.22 -26.23 -3.01 CH4 + CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. + H2(g) -10.69 -13.79 -3.10 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. - O2(g) -41.44 -44.59 -3.15 O2 + O2(g) -42.36 -45.51 -3.15 O2 Reaction step 5. @@ -8197,21 +8197,21 @@ H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02 ----------------------------Description of solution---------------------------- - pH = 3.295 Charge balance - pe = 2.212 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 637 + pH = 3.296 Charge balance + pe = 1.862 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 636 Density (g/cm3) = 0.97657 Volume (L) = 1.08581 Activity of water = 0.989 - Ionic strength = 5.222e-04 + Ionic strength = 5.210e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 2.209e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 6.632e-01 Temperature (deg C) = 100.00 Pressure (atm) = 81.19 - Electrical balance (eq) = -2.206e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 22 Total H = 1.108736e+02 Total O = 5.676155e+01 @@ -8220,29 +8220,29 @@ H2O(g) 0.22 1.655e+00 0.620 5.800e-02 6.944e-02 1.144e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.222e-04 5.071e-04 -3.282 -3.295 -0.013 0.00 - OH- 1.234e-09 1.197e-09 -8.909 -8.922 -0.013 -5.78 + H+ 5.210e-04 5.060e-04 -3.283 -3.296 -0.013 0.00 + OH- 1.243e-09 1.205e-09 -8.906 -8.919 -0.013 -6.27 H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72 -C(-4) 1.658e-29 - CH4 1.658e-29 1.658e-29 -28.781 -28.780 0.000 32.22 +C(-4) 1.033e-26 + CH4 1.033e-26 1.033e-26 -25.986 -25.986 0.000 32.22 C(4) 6.632e-01 CO2 6.627e-01 6.628e-01 -0.179 -0.179 0.000 21.98 - HCO3- 5.222e-04 5.067e-04 -3.282 -3.295 -0.013 23.13 - CO3-2 8.526e-11 7.558e-11 -10.069 -10.122 -0.052 -6.76 -H(0) 7.012e-15 - H2 3.506e-15 3.507e-15 -14.455 -14.455 0.000 28.53 + HCO3- 5.210e-04 5.056e-04 -3.283 -3.296 -0.013 24.81 + CO3-2 8.593e-11 7.619e-11 -10.066 -10.118 -0.052 -8.12 +H(0) 3.503e-14 + H2 1.752e-14 1.752e-14 -13.757 -13.756 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.201 -44.201 0.000 33.64 + O2 0.000e+00 0.000e+00 -45.598 -45.598 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 81 atm) - CH4(g) -25.79 -28.78 -2.99 CH4 + CH4(g) -22.99 -25.99 -2.99 CH4 CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. - H2(g) -11.35 -14.46 -3.10 H2 + H2(g) -10.66 -13.76 -3.10 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. - O2(g) -41.04 -44.20 -3.16 O2 + O2(g) -42.44 -45.60 -3.16 O2 Reaction step 6. @@ -8288,19 +8288,19 @@ H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02 ----------------------------Description of solution---------------------------- - pH = 3.265 Charge balance - pe = 2.015 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 683 + pH = 3.266 Charge balance + pe = 1.789 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 681 Density (g/cm3) = 0.97912 Volume (L) = 1.09145 Activity of water = 0.987 - Ionic strength = 5.601e-04 + Ionic strength = 5.587e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 2.207e-10 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 7.553e-01 Temperature (deg C) = 100.00 Pressure (atm) = 97.67 - Electrical balance (eq) = -2.204e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 23 Total H = 1.108474e+02 @@ -8311,29 +8311,29 @@ H2O(g) 0.27 1.862e+00 0.556 6.944e-02 8.254e-02 1.310e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.601e-04 5.434e-04 -3.252 -3.265 -0.013 0.00 - OH- 1.166e-09 1.129e-09 -8.933 -8.947 -0.014 -5.70 + H+ 5.587e-04 5.420e-04 -3.253 -3.266 -0.013 0.00 + OH- 1.175e-09 1.139e-09 -8.930 -8.944 -0.014 -6.33 H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71 -C(-4) 1.202e-27 - CH4 1.202e-27 1.202e-27 -26.920 -26.920 0.000 32.22 +C(-4) 7.603e-26 + CH4 7.603e-26 7.604e-26 -25.119 -25.119 0.000 32.22 C(4) 7.553e-01 CO2 7.547e-01 7.548e-01 -0.122 -0.122 0.000 22.25 - HCO3- 5.601e-04 5.430e-04 -3.252 -3.265 -0.014 23.20 - CO3-2 8.695e-11 7.678e-11 -10.061 -10.115 -0.054 -6.58 -H(0) 1.961e-14 - H2 9.806e-15 9.807e-15 -14.009 -14.008 0.000 28.52 + HCO3- 5.587e-04 5.416e-04 -3.253 -3.266 -0.013 24.86 + CO3-2 8.777e-11 7.751e-11 -10.057 -10.111 -0.054 -7.93 +H(0) 5.531e-14 + H2 2.765e-14 2.766e-14 -13.558 -13.558 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.108 -45.108 0.000 33.58 + O2 0.000e+00 0.000e+00 -46.008 -46.008 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 98 atm) - CH4(g) -23.94 -26.92 -2.98 CH4 + CH4(g) -22.14 -25.12 -2.98 CH4 CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. - H2(g) -10.91 -14.01 -3.10 H2 + H2(g) -10.46 -13.56 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. - O2(g) -41.94 -45.11 -3.17 O2 + O2(g) -42.84 -46.01 -3.17 O2 Reaction step 7. @@ -8379,21 +8379,21 @@ H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02 ----------------------------Description of solution---------------------------- - pH = 3.242 Charge balance - pe = 2.031 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 719 - Density (g/cm3) = 0.98124 + pH = 3.244 Charge balance + pe = 1.689 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 717 + Density (g/cm3) = 0.98123 Volume (L) = 1.09595 Activity of water = 0.986 - Ionic strength = 5.903e-04 + Ionic strength = 5.885e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 2.205e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 8.307e-01 Temperature (deg C) = 100.00 Pressure (atm) = 113.09 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 22 Total H = 1.108178e+02 Total O = 5.706733e+01 @@ -8402,29 +8402,29 @@ H2O(g) 0.32 2.089e+00 0.499 8.254e-02 9.733e-02 1.479e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.903e-04 5.723e-04 -3.229 -3.242 -0.013 0.00 - OH- 1.120e-09 1.084e-09 -8.951 -8.965 -0.014 -5.62 + H+ 5.885e-04 5.706e-04 -3.230 -3.244 -0.013 0.00 + OH- 1.130e-09 1.094e-09 -8.947 -8.961 -0.014 -6.40 H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70 -C(-4) 1.454e-27 - CH4 1.454e-27 1.454e-27 -26.837 -26.837 0.000 32.22 +C(-4) 7.747e-25 + CH4 7.747e-25 7.748e-25 -24.111 -24.111 0.000 32.22 C(4) 8.307e-01 CO2 8.301e-01 8.302e-01 -0.081 -0.081 0.000 22.49 - HCO3- 5.903e-04 5.718e-04 -3.229 -3.243 -0.014 23.27 - CO3-2 8.850e-11 7.791e-11 -10.053 -10.108 -0.055 -6.41 -H(0) 1.990e-14 - H2 9.949e-15 9.951e-15 -14.002 -14.002 0.000 28.52 + HCO3- 5.885e-04 5.701e-04 -3.230 -3.244 -0.014 24.90 + CO3-2 8.945e-11 7.876e-11 -10.048 -10.104 -0.055 -7.75 +H(0) 9.560e-14 + H2 4.780e-14 4.781e-14 -13.321 -13.321 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.133 -45.133 0.000 33.54 + O2 0.000e+00 0.000e+00 -46.496 -46.496 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 113 atm) - CH4(g) -23.87 -26.84 -2.96 CH4 + CH4(g) -21.15 -24.11 -2.96 CH4 CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. - H2(g) -10.90 -14.00 -3.10 H2 + H2(g) -10.22 -13.32 -3.10 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. - O2(g) -41.96 -45.13 -3.17 O2 + O2(g) -43.32 -46.50 -3.17 O2 Reaction step 8. @@ -8470,21 +8470,21 @@ H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02 ----------------------------Description of solution---------------------------- - pH = 3.225 Charge balance - pe = 2.004 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 750 + pH = 3.226 Charge balance + pe = 1.731 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 747 Density (g/cm3) = 0.98304 Volume (L) = 1.09959 Activity of water = 0.985 - Ionic strength = 6.153e-04 + Ionic strength = 6.132e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 2.204e-10 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 8.940e-01 Temperature (deg C) = 100.00 Pressure (atm) = 127.80 - Electrical balance (eq) = -2.200e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 21 Total H = 1.107848e+02 Total O = 5.717674e+01 @@ -8493,29 +8493,29 @@ H2O(g) 0.37 2.338e+00 0.450 9.733e-02 1.138e-01 1.649e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.153e-04 5.962e-04 -3.211 -3.225 -0.014 0.00 - OH- 1.086e-09 1.051e-09 -8.964 -8.978 -0.014 -5.55 + H+ 6.132e-04 5.942e-04 -3.212 -3.226 -0.014 0.00 + OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.46 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68 -C(-4) 3.535e-27 - CH4 3.535e-27 3.536e-27 -26.452 -26.451 0.000 32.22 +C(-4) 5.211e-25 + CH4 5.211e-25 5.212e-25 -24.283 -24.283 0.000 32.22 C(4) 8.940e-01 CO2 8.934e-01 8.935e-01 -0.049 -0.049 0.000 22.72 - HCO3- 6.153e-04 5.956e-04 -3.211 -3.225 -0.014 23.34 - CO3-2 8.995e-11 7.899e-11 -10.046 -10.102 -0.056 -6.25 -H(0) 2.418e-14 - H2 1.209e-14 1.209e-14 -13.918 -13.917 0.000 28.51 + HCO3- 6.132e-04 5.936e-04 -3.212 -3.226 -0.014 24.94 + CO3-2 9.104e-11 7.996e-11 -10.041 -10.097 -0.056 -7.59 +H(0) 8.426e-14 + H2 4.213e-14 4.213e-14 -13.375 -13.375 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.315 -45.314 0.000 33.49 + O2 0.000e+00 0.000e+00 -46.399 -46.399 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 128 atm) - CH4(g) -23.50 -26.45 -2.95 CH4 - CO2(g) 1.87 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. - H2(g) -10.82 -13.92 -3.10 H2 + CH4(g) -21.33 -24.28 -2.95 CH4 + CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. + H2(g) -10.27 -13.38 -3.10 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. - O2(g) -42.13 -45.31 -3.18 O2 + O2(g) -43.22 -46.40 -3.18 O2 Reaction step 9. @@ -8561,21 +8561,21 @@ H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 ----------------------------Description of solution---------------------------- - pH = 3.210 Charge balance - pe = 2.193 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 776 - Density (g/cm3) = 0.98463 + pH = 3.212 Charge balance + pe = 1.686 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 773 + Density (g/cm3) = 0.98462 Volume (L) = 1.10262 Activity of water = 0.984 - Ionic strength = 6.368e-04 + Ionic strength = 6.344e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 2.203e-10 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 9.488e-01 Temperature (deg C) = 100.00 Pressure (atm) = 142.14 - Electrical balance (eq) = -2.198e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 22 Total H = 1.107484e+02 Total O = 5.726730e+01 @@ -8584,29 +8584,29 @@ H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.368e-04 6.167e-04 -3.196 -3.210 -0.014 0.00 - OH- 1.061e-09 1.026e-09 -8.974 -8.989 -0.015 -5.48 + H+ 6.344e-04 6.144e-04 -3.198 -3.212 -0.014 0.00 + OH- 1.074e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67 -C(-4) 1.469e-28 - CH4 1.469e-28 1.469e-28 -27.833 -27.833 0.000 32.22 +C(-4) 1.627e-24 + CH4 1.627e-24 1.628e-24 -23.789 -23.788 0.000 32.22 C(4) 9.488e-01 CO2 9.482e-01 9.483e-01 -0.023 -0.023 0.000 22.94 - HCO3- 6.368e-04 6.161e-04 -3.196 -3.210 -0.014 23.40 - CO3-2 9.135e-11 8.006e-11 -10.039 -10.097 -0.057 -6.10 -H(0) 1.066e-14 - H2 5.332e-15 5.333e-15 -14.273 -14.273 0.000 28.50 + HCO3- 6.344e-04 6.139e-04 -3.198 -3.212 -0.014 24.99 + CO3-2 9.257e-11 8.114e-11 -10.034 -10.091 -0.057 -7.43 +H(0) 1.094e-13 + H2 5.470e-14 5.471e-14 -13.262 -13.262 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.615 -44.615 0.000 33.45 + O2 0.000e+00 0.000e+00 -46.637 -46.637 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 142 atm) - CH4(g) -24.89 -27.83 -2.94 CH4 - CO2(g) 1.89 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. - H2(g) -11.17 -14.27 -3.10 H2 + CH4(g) -20.85 -23.79 -2.94 CH4 + CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. + H2(g) -10.16 -13.26 -3.10 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. - O2(g) -41.43 -44.61 -3.19 O2 + O2(g) -43.45 -46.64 -3.19 O2 Reaction step 10. @@ -8652,21 +8652,21 @@ H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02 ----------------------------Description of solution---------------------------- - pH = 3.197 Charge balance - pe = 2.028 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 799 + pH = 3.199 Charge balance + pe = 1.706 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 796 Density (g/cm3) = 0.98607 Volume (L) = 1.10522 Activity of water = 0.983 - Ionic strength = 6.561e-04 + Ionic strength = 6.534e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 2.203e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 9.978e-01 Temperature (deg C) = 100.00 Pressure (atm) = 156.52 - Electrical balance (eq) = -2.197e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 23 Total H = 1.107088e+02 Total O = 5.734457e+01 @@ -8675,29 +8675,29 @@ H2O(g) 0.46 2.913e+00 0.367 1.320e-01 1.518e-01 1.983e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.561e-04 6.351e-04 -3.183 -3.197 -0.014 0.00 - OH- 1.042e-09 1.007e-09 -8.982 -8.997 -0.015 -5.41 + H+ 6.534e-04 6.326e-04 -3.185 -3.199 -0.014 0.00 + OH- 1.056e-09 1.020e-09 -8.977 -8.991 -0.015 -6.57 H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66 -C(-4) 4.064e-27 - CH4 4.064e-27 4.065e-27 -26.391 -26.391 0.000 32.22 +C(-4) 1.471e-24 + CH4 1.471e-24 1.471e-24 -23.832 -23.832 0.000 32.22 C(4) 9.978e-01 CO2 9.972e-01 9.973e-01 -0.001 -0.001 0.000 23.16 - HCO3- 6.561e-04 6.345e-04 -3.183 -3.198 -0.015 23.47 - CO3-2 9.274e-11 8.114e-11 -10.033 -10.091 -0.058 -5.95 -H(0) 2.394e-14 - H2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 28.50 + HCO3- 6.534e-04 6.320e-04 -3.185 -3.199 -0.014 25.03 + CO3-2 9.409e-11 8.234e-11 -10.026 -10.084 -0.058 -7.28 +H(0) 1.044e-13 + H2 5.222e-14 5.223e-14 -13.282 -13.282 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.329 -45.329 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 157 atm) - CH4(g) -23.46 -26.39 -2.93 CH4 - CO2(g) 1.90 -0.00 -1.91 CO2 Pressure 153.6 atm, phi 0.665. - H2(g) -10.82 -13.92 -3.10 H2 + CH4(g) -20.91 -23.83 -2.92 CH4 + CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665. + H2(g) -10.18 -13.28 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. - O2(g) -42.13 -45.33 -3.20 O2 + O2(g) -43.41 -46.61 -3.20 O2 Reaction step 11. @@ -8743,52 +8743,52 @@ H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.140e-02 ----------------------------Description of solution---------------------------- - pH = 3.186 Charge balance - pe = 2.263 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 821 + pH = 3.187 Charge balance + pe = 1.660 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 817 Density (g/cm3) = 0.98743 Volume (L) = 1.10753 Activity of water = 0.982 - Ionic strength = 6.741e-04 + Ionic strength = 6.712e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 2.202e-10 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.043e+00 Temperature (deg C) = 100.00 Pressure (atm) = 171.35 - Electrical balance (eq) = -2.195e-10 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 26 Total H = 1.106660e+02 - Total O = 5.741291e+01 + Total O = 5.741290e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.741e-04 6.523e-04 -3.171 -3.186 -0.014 0.00 - OH- 1.025e-09 9.905e-10 -8.989 -9.004 -0.015 -5.34 + H+ 6.712e-04 6.495e-04 -3.173 -3.187 -0.014 0.00 + OH- 1.041e-09 1.005e-09 -8.983 -8.998 -0.015 -6.63 H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64 -C(-4) 6.764e-29 - CH4 6.764e-29 6.765e-29 -28.170 -28.170 0.000 32.22 +C(-4) 4.380e-24 + CH4 4.380e-24 4.380e-24 -23.359 -23.358 0.000 32.22 C(4) 1.043e+00 CO2 1.043e+00 1.043e+00 0.018 0.018 0.000 23.39 - HCO3- 6.741e-04 6.517e-04 -3.171 -3.186 -0.015 23.53 - CO3-2 9.418e-11 8.226e-11 -10.026 -10.085 -0.059 -5.79 -H(0) 8.430e-15 - H2 4.215e-15 4.215e-15 -14.375 -14.375 0.000 28.49 + HCO3- 6.712e-04 6.489e-04 -3.173 -3.188 -0.015 25.07 + CO3-2 9.566e-11 8.358e-11 -10.019 -10.078 -0.059 -7.12 +H(0) 1.345e-13 + H2 6.723e-14 6.724e-14 -13.172 -13.172 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.434 -44.434 0.000 33.36 + O2 0.000e+00 0.000e+00 -46.840 -46.840 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 171 atm) - CH4(g) -25.25 -28.17 -2.92 CH4 + CH4(g) -20.45 -23.36 -2.91 CH4 CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. - H2(g) -11.27 -14.38 -3.10 H2 + H2(g) -10.07 -13.17 -3.10 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. - O2(g) -41.23 -44.43 -3.20 O2 + O2(g) -43.63 -46.84 -3.20 O2 Reaction step 12. @@ -8834,52 +8834,52 @@ H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02 ----------------------------Description of solution---------------------------- - pH = 3.175 Charge balance - pe = 2.240 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 842 + pH = 3.177 Charge balance + pe = 1.688 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 838 Density (g/cm3) = 0.98876 Volume (L) = 1.10966 Activity of water = 0.982 - Ionic strength = 6.916e-04 + Ionic strength = 6.884e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 2.200e-10 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.087e+00 Temperature (deg C) = 100.00 Pressure (atm) = 187.08 - Electrical balance (eq) = -2.192e-10 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 27 Total H = 1.106202e+02 - Total O = 5.747577e+01 + Total O = 5.747576e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.916e-04 6.690e-04 -3.160 -3.175 -0.014 0.00 - OH- 1.011e-09 9.765e-10 -8.995 -9.010 -0.015 -5.27 + H+ 6.884e-04 6.659e-04 -3.162 -3.177 -0.014 0.00 + OH- 1.028e-09 9.930e-10 -8.988 -9.003 -0.015 -6.69 H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63 -C(-4) 1.288e-28 - CH4 1.288e-28 1.288e-28 -27.890 -27.890 0.000 32.22 +C(-4) 3.249e-24 + CH4 3.249e-24 3.249e-24 -23.488 -23.488 0.000 32.22 C(4) 1.087e+00 CO2 1.086e+00 1.086e+00 0.036 0.036 0.000 23.63 - HCO3- 6.916e-04 6.683e-04 -3.160 -3.175 -0.015 23.60 - CO3-2 9.570e-11 8.346e-11 -10.019 -10.079 -0.059 -5.63 -H(0) 9.709e-15 - H2 4.855e-15 4.855e-15 -14.314 -14.314 0.000 28.48 + HCO3- 6.884e-04 6.653e-04 -3.162 -3.177 -0.015 25.11 + CO3-2 9.733e-11 8.491e-11 -10.012 -10.071 -0.059 -6.95 +H(0) 1.224e-13 + H2 6.118e-14 6.119e-14 -13.213 -13.213 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.569 -44.569 0.000 33.31 + O2 0.000e+00 0.000e+00 -46.770 -46.770 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 187 atm) - CH4(g) -24.99 -27.89 -2.90 CH4 - CO2(g) 1.93 0.04 -1.90 CO2 Pressure 183.5 atm, phi 0.623. - H2(g) -11.21 -14.31 -3.10 H2 + CH4(g) -20.59 -23.49 -2.90 CH4 + CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623. + H2(g) -10.11 -13.21 -3.10 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. - O2(g) -41.36 -44.57 -3.21 O2 + O2(g) -43.56 -46.77 -3.21 O2 Reaction step 13. @@ -8925,21 +8925,21 @@ H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02 ----------------------------Description of solution---------------------------- - pH = 3.164 Charge balance - pe = 9.741 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 863 + pH = 3.166 Charge balance + pe = 1.727 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 859 Density (g/cm3) = 0.99010 Volume (L) = 1.11168 Activity of water = 0.981 - Ionic strength = 7.091e-04 + Ionic strength = 7.056e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 2.205e-10 + Total alkalinity (eq/kg) = 1.224e-09 Total CO2 (mol/kg) = 1.130e+00 Temperature (deg C) = 100.00 Pressure (atm) = 204.19 - Electrical balance (eq) = -2.197e-10 + Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 + Iterations = 29 Total H = 1.105718e+02 Total O = 5.753594e+01 @@ -8948,29 +8948,29 @@ H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.422e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.091e-04 6.858e-04 -3.149 -3.164 -0.015 0.00 - OH- 9.987e-10 9.642e-10 -9.001 -9.016 -0.015 -5.19 + H+ 7.056e-04 6.824e-04 -3.151 -3.166 -0.015 0.00 + OH- 1.018e-09 9.825e-10 -8.992 -9.008 -0.015 -6.76 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.803 -87.803 0.000 32.22 +C(-4) 1.947e-24 + CH4 1.947e-24 1.947e-24 -23.711 -23.711 0.000 32.22 C(4) 1.130e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 23.88 - HCO3- 7.091e-04 6.850e-04 -3.149 -3.164 -0.015 23.67 - CO3-2 9.735e-11 8.477e-11 -10.012 -10.072 -0.060 -5.46 -H(0) 1.001e-29 - H2 5.005e-30 5.005e-30 -29.301 -29.301 0.000 28.48 -O(0) 4.920e-15 - O2 2.460e-15 2.461e-15 -14.609 -14.609 0.000 33.26 + HCO3- 7.056e-04 6.817e-04 -3.151 -3.166 -0.015 25.16 + CO3-2 9.914e-11 8.636e-11 -10.004 -10.064 -0.060 -6.77 +H(0) 1.055e-13 + H2 5.276e-14 5.277e-14 -13.278 -13.278 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.655 -46.655 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 204 atm) - CH4(g) -84.91 -87.80 -2.89 CH4 + CH4(g) -20.83 -23.71 -2.88 CH4 CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. - H2(g) -26.20 -29.30 -3.10 H2 + H2(g) -10.18 -13.28 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. - O2(g) -11.39 -14.61 -3.22 O2 + O2(g) -43.43 -46.65 -3.22 O2 Reaction step 14. @@ -9016,21 +9016,21 @@ H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02 ----------------------------Description of solution---------------------------- - pH = 3.153 Charge balance - pe = 9.648 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 885 + pH = 3.155 Charge balance + pe = 1.722 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 880 Density (g/cm3) = 0.99148 Volume (L) = 1.11367 Activity of water = 0.980 - Ionic strength = 7.273e-04 + Ionic strength = 7.234e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 2.165e-10 + Total alkalinity (eq/kg) = 1.231e-09 Total CO2 (mol/kg) = 1.173e+00 Temperature (deg C) = 100.00 Pressure (atm) = 223.21 - Electrical balance (eq) = -2.155e-10 + Electrical balance (eq) = -1.225e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 29 Total H = 1.105210e+02 Total O = 5.759571e+01 @@ -9039,29 +9039,29 @@ H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.540e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.273e-04 7.031e-04 -3.138 -3.153 -0.015 0.00 - OH- 9.875e-10 9.530e-10 -9.005 -9.021 -0.015 -5.11 + H+ 7.234e-04 6.994e-04 -3.141 -3.155 -0.015 0.00 + OH- 1.009e-09 9.735e-10 -8.996 -9.012 -0.015 -6.83 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.60 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -86.967 -86.967 0.000 32.22 +C(-4) 2.660e-24 + CH4 2.660e-24 2.661e-24 -23.575 -23.575 0.000 32.22 C(4) 1.173e+00 CO2 1.172e+00 1.172e+00 0.069 0.069 0.000 24.16 - HCO3- 7.273e-04 7.023e-04 -3.138 -3.153 -0.015 23.75 - CO3-2 9.919e-11 8.625e-11 -10.004 -10.064 -0.061 -5.27 -H(0) 1.586e-29 - H2 7.929e-30 7.930e-30 -29.101 -29.101 0.000 28.47 -O(0) 1.894e-15 - O2 9.472e-16 9.474e-16 -15.024 -15.023 0.000 33.21 + HCO3- 7.234e-04 6.986e-04 -3.141 -3.156 -0.015 25.21 + CO3-2 1.012e-10 8.800e-11 -9.995 -10.056 -0.061 -6.57 +H(0) 1.117e-13 + H2 5.587e-14 5.588e-14 -13.253 -13.253 0.000 28.47 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.719 -46.719 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 223 atm) - CH4(g) -84.09 -86.97 -2.87 CH4 + CH4(g) -20.71 -23.58 -2.87 CH4 CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. - H2(g) -26.00 -29.10 -3.10 H2 + H2(g) -10.15 -13.25 -3.10 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. - O2(g) -11.79 -15.02 -3.23 O2 + O2(g) -43.49 -46.72 -3.23 O2 Reaction step 15. @@ -9107,52 +9107,52 @@ H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.636e-02 ----------------------------Description of solution---------------------------- - pH = 3.142 Charge balance - pe = 9.733 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 908 + pH = 3.144 Charge balance + pe = 1.721 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 903 Density (g/cm3) = 0.99292 Volume (L) = 1.11568 Activity of water = 0.979 - Ionic strength = 7.466e-04 + Ionic strength = 7.423e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 2.160e-10 + Total alkalinity (eq/kg) = 1.232e-09 Total CO2 (mol/kg) = 1.217e+00 Temperature (deg C) = 100.00 Pressure (atm) = 244.71 - Electrical balance (eq) = -2.149e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 36 Total H = 1.104682e+02 - Total O = 5.765698e+01 + Total O = 5.765697e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.466e-04 7.214e-04 -3.127 -3.142 -0.015 0.00 - OH- 9.772e-10 9.427e-10 -9.010 -9.026 -0.016 -5.01 + H+ 7.423e-04 7.174e-04 -3.129 -3.144 -0.015 0.00 + OH- 1.001e-09 9.659e-10 -8.999 -9.015 -0.016 -6.91 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.556 -87.556 0.000 32.22 +C(-4) 3.323e-24 + CH4 3.323e-24 3.324e-24 -23.478 -23.478 0.000 32.22 C(4) 1.217e+00 CO2 1.217e+00 1.217e+00 0.085 0.085 0.000 24.47 - HCO3- 7.466e-04 7.206e-04 -3.127 -3.142 -0.015 23.84 - CO3-2 1.013e-10 8.794e-11 -9.994 -10.056 -0.061 -5.05 -H(0) 1.105e-29 - H2 5.523e-30 5.524e-30 -29.258 -29.258 0.000 28.46 -O(0) 3.757e-15 - O2 1.878e-15 1.879e-15 -14.726 -14.726 0.000 33.14 + HCO3- 7.423e-04 7.166e-04 -3.129 -3.145 -0.015 25.26 + CO3-2 1.035e-10 8.986e-11 -9.985 -10.046 -0.061 -6.36 +H(0) 1.155e-13 + H2 5.776e-14 5.777e-14 -13.238 -13.238 0.000 28.46 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.765 -46.765 0.000 33.14 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 245 atm) - CH4(g) -84.70 -87.56 -2.85 CH4 - CO2(g) 1.96 0.09 -1.88 CO2 Pressure 239.6 atm, phi 0.562. - H2(g) -26.16 -29.26 -3.10 H2 + CH4(g) -20.63 -23.48 -2.85 CH4 + CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562. + H2(g) -10.14 -13.24 -3.10 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. - O2(g) -11.48 -14.73 -3.24 O2 + O2(g) -43.52 -46.76 -3.24 O2 Reaction step 16. @@ -9198,21 +9198,21 @@ H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02 ----------------------------Description of solution---------------------------- - pH = 3.130 Charge balance - pe = 9.912 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 933 + pH = 3.133 Charge balance + pe = 1.740 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 928 Density (g/cm3) = 0.99446 Volume (L) = 1.11774 Activity of water = 0.978 - Ionic strength = 7.674e-04 + Ionic strength = 7.627e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 2.158e-10 + Total alkalinity (eq/kg) = 1.233e-09 Total CO2 (mol/kg) = 1.264e+00 Temperature (deg C) = 100.00 Pressure (atm) = 269.32 - Electrical balance (eq) = -2.146e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 41 + Iterations = 42 Total H = 1.104141e+02 Total O = 5.772131e+01 @@ -9221,29 +9221,29 @@ H2O(g) 0.76 5.738e+00 0.198 2.721e-01 2.992e-01 2.708e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.674e-04 7.412e-04 -3.115 -3.130 -0.015 0.00 - OH- 9.679e-10 9.333e-10 -9.014 -9.030 -0.016 -4.90 + H+ 7.627e-04 7.368e-04 -3.118 -3.133 -0.015 0.00 + OH- 9.952e-10 9.598e-10 -9.002 -9.018 -0.016 -7.00 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.892 -88.892 0.000 32.22 +C(-4) 2.943e-24 + CH4 2.943e-24 2.944e-24 -23.531 -23.531 0.000 32.22 C(4) 1.264e+00 CO2 1.263e+00 1.263e+00 0.101 0.102 0.000 24.82 - HCO3- 7.674e-04 7.404e-04 -3.115 -3.131 -0.016 23.94 - CO3-2 1.037e-10 8.989e-11 -9.984 -10.046 -0.062 -4.81 -H(0) 4.995e-30 - H2 2.498e-30 2.498e-30 -29.602 -29.602 0.000 28.45 -O(0) 1.759e-14 - O2 8.794e-15 8.795e-15 -14.056 -14.056 0.000 33.07 + HCO3- 7.627e-04 7.360e-04 -3.118 -3.133 -0.015 25.33 + CO3-2 1.061e-10 9.203e-11 -9.974 -10.036 -0.062 -6.11 +H(0) 1.094e-13 + H2 5.468e-14 5.469e-14 -13.262 -13.262 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.736 -46.736 0.000 33.07 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 269 atm) - CH4(g) -86.06 -88.89 -2.83 CH4 + CH4(g) -20.70 -23.53 -2.83 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. - H2(g) -26.50 -29.60 -3.10 H2 + H2(g) -10.16 -13.26 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. - O2(g) -10.80 -14.06 -3.26 O2 + O2(g) -43.48 -46.74 -3.26 O2 Reaction step 17. @@ -9289,52 +9289,52 @@ H2O(g) 0.81 6.476e+00 0.179 2.992e-01 3.267e-01 2.751e-02 ----------------------------Description of solution---------------------------- - pH = 3.117 Charge balance - pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 961 + pH = 3.120 Charge balance + pe = 1.739 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 955 Density (g/cm3) = 0.99611 Volume (L) = 1.11989 Activity of water = 0.978 - Ionic strength = 7.902e-04 + Ionic strength = 7.850e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 2.156e-10 + Total alkalinity (eq/kg) = 1.234e-09 Total CO2 (mol/kg) = 1.313e+00 Temperature (deg C) = 100.00 Pressure (atm) = 297.77 - Electrical balance (eq) = -2.144e-10 + Electrical balance (eq) = -1.227e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 + Iterations = 75 Total H = 1.103591e+02 - Total O = 5.779000e+01 + Total O = 5.778999e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 7.902e-04 7.630e-04 -3.102 -3.117 -0.015 0.00 - OH- 9.593e-10 9.246e-10 -9.018 -9.034 -0.016 -4.78 + H+ 7.850e-04 7.580e-04 -3.105 -3.120 -0.015 0.00 + OH- 9.909e-10 9.552e-10 -9.004 -9.020 -0.016 -7.10 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.535 -88.535 0.000 32.22 +C(-4) 3.780e-24 + CH4 3.780e-24 3.781e-24 -23.423 -23.422 0.000 32.22 C(4) 1.313e+00 CO2 1.312e+00 1.312e+00 0.118 0.118 0.000 25.21 - HCO3- 7.902e-04 7.621e-04 -3.102 -3.118 -0.016 24.06 - CO3-2 1.065e-10 9.218e-11 -9.972 -10.035 -0.063 -4.54 -H(0) 5.972e-30 - H2 2.986e-30 2.986e-30 -29.525 -29.525 0.000 28.44 -O(0) 1.170e-14 - O2 5.851e-15 5.852e-15 -14.233 -14.233 0.000 33.00 + HCO3- 7.850e-04 7.572e-04 -3.105 -3.121 -0.016 25.40 + CO3-2 1.092e-10 9.456e-11 -9.962 -10.024 -0.063 -5.83 +H(0) 1.133e-13 + H2 5.666e-14 5.667e-14 -13.247 -13.247 0.000 28.44 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.789 -46.789 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 298 atm) - CH4(g) -85.72 -88.54 -2.81 CH4 + CH4(g) -20.62 -23.42 -2.81 CH4 CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. - H2(g) -26.42 -29.52 -3.10 H2 + H2(g) -10.15 -13.25 -3.10 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. - O2(g) -10.96 -14.23 -3.27 O2 + O2(g) -43.52 -46.79 -3.27 O2 Reaction step 18. @@ -9380,52 +9380,52 @@ H2O(g) 0.86 7.327e+00 0.161 3.267e-01 3.543e-01 2.760e-02 ----------------------------Description of solution---------------------------- - pH = 3.104 Charge balance - pe = 1.878 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 991 + pH = 3.107 Charge balance + pe = 1.837 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 984 Density (g/cm3) = 0.99788 Volume (L) = 1.12213 Activity of water = 0.977 - Ionic strength = 8.155e-04 + Ionic strength = 8.098e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 2.157e-10 + Total alkalinity (eq/kg) = 1.235e-09 Total CO2 (mol/kg) = 1.365e+00 Temperature (deg C) = 100.00 Pressure (atm) = 330.87 - Electrical balance (eq) = -2.143e-10 + Electrical balance (eq) = -1.227e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 99 + Iterations = 82 Total H = 1.103039e+02 - Total O = 5.786399e+01 + Total O = 5.786398e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.155e-04 7.871e-04 -3.089 -3.104 -0.015 0.00 - OH- 9.515e-10 9.166e-10 -9.022 -9.038 -0.016 -4.64 + H+ 8.098e-04 7.816e-04 -3.092 -3.107 -0.015 0.00 + OH- 9.885e-10 9.524e-10 -9.005 -9.021 -0.016 -7.22 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51 -C(-4) 3.889e-25 - CH4 3.889e-25 3.890e-25 -24.410 -24.410 0.000 32.22 +C(-4) 7.845e-25 + CH4 7.845e-25 7.846e-25 -24.105 -24.105 0.000 32.22 C(4) 1.365e+00 CO2 1.364e+00 1.364e+00 0.135 0.135 0.000 25.66 - HCO3- 8.155e-04 7.862e-04 -3.089 -3.104 -0.016 24.19 - CO3-2 1.099e-10 9.489e-11 -9.959 -10.023 -0.064 -4.23 -H(0) 6.227e-14 - H2 3.113e-14 3.114e-14 -13.507 -13.507 0.000 28.43 + HCO3- 8.098e-04 7.807e-04 -3.092 -3.108 -0.016 25.48 + CO3-2 1.129e-10 9.755e-11 -9.947 -10.011 -0.063 -5.51 +H(0) 7.421e-14 + H2 3.710e-14 3.711e-14 -13.431 -13.430 0.000 28.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.294 -46.294 0.000 32.91 + O2 0.000e+00 0.000e+00 -46.447 -46.447 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 331 atm) - CH4(g) -21.63 -24.41 -2.78 CH4 - CO2(g) 1.99 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. - H2(g) -10.41 -13.51 -3.10 H2 + CH4(g) -21.33 -24.11 -2.78 CH4 + CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. + H2(g) -10.33 -13.43 -3.10 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. - O2(g) -43.01 -46.29 -3.29 O2 + O2(g) -43.16 -46.45 -3.29 O2 Reaction step 19. @@ -9471,21 +9471,21 @@ H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02 ----------------------------Description of solution---------------------------- - pH = 3.089 Charge balance - pe = 1.942 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1026 + pH = 3.093 Charge balance + pe = 1.818 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1018 Density (g/cm3) = 0.99979 Volume (L) = 1.12448 Activity of water = 0.976 - Ionic strength = 8.440e-04 + Ionic strength = 8.376e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 2.156e-10 + Total alkalinity (eq/kg) = 1.235e-09 Total CO2 (mol/kg) = 1.419e+00 Temperature (deg C) = 100.00 Pressure (atm) = 369.58 - Electrical balance (eq) = -2.141e-10 + Electrical balance (eq) = -1.227e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 91 + Iterations = 87 Total H = 1.102492e+02 Total O = 5.794382e+01 @@ -9494,29 +9494,29 @@ H2O(g) 0.92 8.310e+00 0.145 3.543e-01 3.816e-01 2.732e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.440e-04 8.142e-04 -3.074 -3.089 -0.016 0.00 - OH- 9.446e-10 9.095e-10 -9.025 -9.041 -0.016 -4.48 + H+ 8.376e-04 8.081e-04 -3.077 -3.093 -0.016 0.00 + OH- 9.885e-10 9.519e-10 -9.005 -9.021 -0.016 -7.35 H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48 -C(-4) 1.553e-25 - CH4 1.553e-25 1.553e-25 -24.809 -24.809 0.000 32.22 +C(-4) 1.443e-24 + CH4 1.443e-24 1.443e-24 -23.841 -23.841 0.000 32.22 C(4) 1.419e+00 CO2 1.419e+00 1.419e+00 0.152 0.152 0.000 26.18 - HCO3- 8.439e-04 8.132e-04 -3.074 -3.090 -0.016 24.34 - CO3-2 1.138e-10 9.812e-11 -9.944 -10.008 -0.065 -3.88 -H(0) 4.784e-14 - H2 2.392e-14 2.393e-14 -13.621 -13.621 0.000 28.41 + HCO3- 8.376e-04 8.071e-04 -3.077 -3.093 -0.016 25.58 + CO3-2 1.173e-10 1.011e-10 -9.931 -9.995 -0.064 -5.14 +H(0) 8.353e-14 + H2 4.176e-14 4.177e-14 -13.379 -13.379 0.000 28.41 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.095 -46.095 0.000 32.80 + O2 0.000e+00 0.000e+00 -46.579 -46.579 0.000 32.80 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 370 atm) - CH4(g) -22.05 -24.81 -2.75 CH4 + CH4(g) -21.09 -23.84 -2.75 CH4 CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. - H2(g) -10.52 -13.62 -3.10 H2 + H2(g) -10.28 -13.38 -3.10 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. - O2(g) -42.79 -46.09 -3.31 O2 + O2(g) -43.27 -46.58 -3.31 O2 Reaction step 20. @@ -9562,52 +9562,52 @@ H2O(g) 0.98 9.442e+00 0.131 3.816e-01 4.082e-01 2.662e-02 ----------------------------Description of solution---------------------------- - pH = 3.073 Charge balance - pe = 1.875 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1064 + pH = 3.077 Charge balance + pe = 1.772 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1056 Density (g/cm3) = 1.00185 Volume (L) = 1.12690 Activity of water = 0.975 - Ionic strength = 8.762e-04 + Ionic strength = 8.691e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 2.156e-10 + Total alkalinity (eq/kg) = 1.236e-09 Total CO2 (mol/kg) = 1.477e+00 Temperature (deg C) = 100.00 Pressure (atm) = 415.02 - Electrical balance (eq) = -2.140e-10 + Electrical balance (eq) = -1.227e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 99 + Iterations = 95 Total H = 1.101960e+02 - Total O = 5.802949e+01 + Total O = 5.802948e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 8.762e-04 8.448e-04 -3.057 -3.073 -0.016 0.00 - OH- 9.387e-10 9.033e-10 -9.027 -9.044 -0.017 -4.29 + H+ 8.691e-04 8.381e-04 -3.061 -3.077 -0.016 0.00 + OH- 9.914e-10 9.542e-10 -9.004 -9.020 -0.017 -7.50 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44 -C(-4) 7.185e-25 - CH4 7.185e-25 7.186e-25 -24.144 -24.144 0.000 32.22 +C(-4) 4.476e-24 + CH4 4.476e-24 4.477e-24 -23.349 -23.349 0.000 32.22 C(4) 1.477e+00 CO2 1.476e+00 1.476e+00 0.169 0.169 0.000 26.77 - HCO3- 8.762e-04 8.437e-04 -3.057 -3.074 -0.016 24.51 - CO3-2 1.186e-10 1.020e-10 -9.926 -9.991 -0.066 -3.47 -H(0) 6.751e-14 - H2 3.375e-14 3.376e-14 -13.472 -13.472 0.000 28.39 + HCO3- 8.691e-04 8.371e-04 -3.061 -3.077 -0.016 25.68 + CO3-2 1.225e-10 1.054e-10 -9.912 -9.977 -0.065 -4.72 +H(0) 1.067e-13 + H2 5.333e-14 5.334e-14 -13.273 -13.273 0.000 28.39 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.428 -46.428 0.000 32.69 + O2 0.000e+00 0.000e+00 -46.826 -46.826 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 415 atm) - CH4(g) -21.42 -24.14 -2.72 CH4 - CO2(g) 2.00 0.17 -1.83 CO2 Pressure 405.6 atm, phi 0.476. - H2(g) -10.37 -13.47 -3.10 H2 + CH4(g) -20.64 -23.35 -2.71 CH4 + CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476. + H2(g) -10.17 -13.27 -3.10 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. - O2(g) -43.10 -46.43 -3.33 O2 + O2(g) -43.49 -46.83 -3.33 O2 Reaction step 21. @@ -9660,19 +9660,19 @@ H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02 ----------------------------Description of solution---------------------------- - pH = 3.056 Charge balance - pe = 2.003 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1109 + pH = 3.059 Charge balance + pe = 1.625 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1099 Density (g/cm3) = 1.00407 Volume (L) = 1.12934 Activity of water = 0.974 - Ionic strength = 9.129e-04 + Ionic strength = 9.052e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 2.159e-10 + Total alkalinity (eq/kg) = 1.236e-09 Total CO2 (mol/kg) = 1.536e+00 Temperature (deg C) = 100.00 Pressure (atm) = 468.56 - Electrical balance (eq) = -2.142e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.101451e+02 @@ -9683,29 +9683,29 @@ H2O(g) 1.03 1.075e+01 0.119 4.082e-01 4.337e-01 2.547e-02 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.129e-04 8.797e-04 -3.040 -3.056 -0.016 0.00 - OH- 9.339e-10 8.982e-10 -9.030 -9.047 -0.017 -4.08 + H+ 9.052e-04 8.724e-04 -3.043 -3.059 -0.016 0.00 + OH- 9.982e-10 9.601e-10 -9.001 -9.018 -0.017 -7.67 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40 -C(-4) 9.116e-26 - CH4 9.116e-26 9.118e-26 -25.040 -25.040 0.000 32.22 +C(-4) 9.105e-23 + CH4 9.105e-23 9.107e-23 -22.041 -22.041 0.000 32.22 C(4) 1.536e+00 CO2 1.535e+00 1.535e+00 0.186 0.186 0.000 27.44 - HCO3- 9.129e-04 8.786e-04 -3.040 -3.056 -0.017 24.71 - CO3-2 1.243e-10 1.067e-10 -9.905 -9.972 -0.067 -3.01 -H(0) 3.855e-14 - H2 1.928e-14 1.928e-14 -13.715 -13.715 0.000 28.38 + HCO3- 9.052e-04 8.713e-04 -3.043 -3.060 -0.017 25.81 + CO3-2 1.288e-10 1.105e-10 -9.890 -9.957 -0.066 -4.24 +H(0) 2.167e-13 + H2 1.084e-13 1.084e-13 -12.965 -12.965 0.000 28.38 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.982 -45.982 0.000 32.55 + O2 0.000e+00 0.000e+00 -47.482 -47.482 0.000 32.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 469 atm) - CH4(g) -22.36 -25.04 -2.68 CH4 - CO2(g) 2.00 0.19 -1.82 CO2 Pressure 457.8 atm, phi 0.465. - H2(g) -10.61 -13.71 -3.10 H2 + CH4(g) -19.37 -22.04 -2.67 CH4 + CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465. + H2(g) -9.86 -12.97 -3.10 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. - O2(g) -42.62 -45.98 -3.36 O2 + O2(g) -44.12 -47.48 -3.36 O2 Reaction step 22. @@ -9751,52 +9751,52 @@ H2O(g) 1.09 1.224e+01 0.108 4.337e-01 4.575e-01 2.382e-02 ----------------------------Description of solution---------------------------- - pH = 3.036 Charge balance - pe = 2.016 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1160 + pH = 3.040 Charge balance + pe = 11.090 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1150 Density (g/cm3) = 1.00643 Volume (L) = 1.13169 Activity of water = 0.973 - Ionic strength = 9.553e-04 + Ionic strength = 9.468e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 2.164e-10 + Total alkalinity (eq/kg) = 1.237e-09 Total CO2 (mol/kg) = 1.596e+00 Temperature (deg C) = 100.00 Pressure (atm) = 531.88 - Electrical balance (eq) = -2.146e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 88 + Iterations = 23 Total H = 1.100974e+02 - Total O = 5.821395e+01 + Total O = 5.821394e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.553e-04 9.200e-04 -3.020 -3.036 -0.016 0.00 - OH- 9.306e-10 8.943e-10 -9.031 -9.049 -0.017 -3.84 + H+ 9.468e-04 9.119e-04 -3.024 -3.040 -0.016 0.00 + OH- 1.010e-09 9.708e-10 -8.996 -9.013 -0.017 -7.86 H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35 -C(-4) 1.007e-25 - CH4 1.007e-25 1.007e-25 -24.997 -24.997 0.000 32.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.627 -97.627 0.000 32.22 C(4) 1.596e+00 CO2 1.595e+00 1.595e+00 0.203 0.203 0.000 28.20 - HCO3- 9.553e-04 9.187e-04 -3.020 -3.037 -0.017 24.93 - CO3-2 1.313e-10 1.124e-10 -9.882 -9.949 -0.068 -2.48 -H(0) 3.757e-14 - H2 1.878e-14 1.879e-14 -13.726 -13.726 0.000 28.35 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.007 -46.007 0.000 32.40 + HCO3- 9.468e-04 9.107e-04 -3.024 -3.041 -0.017 25.95 + CO3-2 1.364e-10 1.168e-10 -9.865 -9.933 -0.067 -3.69 +H(0) 2.615e-32 + H2 1.307e-32 1.308e-32 -31.884 -31.884 0.000 28.35 +O(0) 4.063e-10 + O2 2.032e-10 2.032e-10 -9.692 -9.692 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 532 atm) - CH4(g) -22.37 -25.00 -2.63 CH4 - CO2(g) 2.01 0.20 -1.80 CO2 Pressure 519.6 atm, phi 0.456. - H2(g) -10.63 -13.73 -3.10 H2 + CH4(g) -95.00 -97.63 -2.62 CH4 + CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456. + H2(g) -28.78 -31.88 -3.10 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. - O2(g) -42.62 -46.01 -3.39 O2 + O2(g) -6.30 -9.69 -3.39 O2 Reaction step 23. @@ -9842,52 +9842,52 @@ H2O(g) 1.14 1.396e+01 0.099 4.575e-01 4.791e-01 2.163e-02 ----------------------------Description of solution---------------------------- - pH = 3.015 Charge balance - pe = 11.385 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1219 + pH = 3.019 Charge balance + pe = 11.111 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1208 Density (g/cm3) = 1.00895 Volume (L) = 1.13378 Activity of water = 0.972 - Ionic strength = 1.005e-03 - Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 2.165e-10 + Ionic strength = 9.952e-04 + Mass of water (kg) = 9.914e-01 + Total alkalinity (eq/kg) = 1.237e-09 Total CO2 (mol/kg) = 1.654e+00 Temperature (deg C) = 100.00 Pressure (atm) = 607.13 - Electrical balance (eq) = -2.146e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 23 Total H = 1.100542e+02 - Total O = 5.830724e+01 + Total O = 5.830723e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.005e-03 9.667e-04 -2.998 -3.015 -0.017 0.00 - OH- 9.289e-10 8.919e-10 -9.032 -9.050 -0.018 -3.57 + H+ 9.952e-04 9.579e-04 -3.002 -3.019 -0.017 0.00 + OH- 1.028e-09 9.878e-10 -8.988 -9.005 -0.018 -8.08 H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.802 -99.802 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.637 -97.637 0.000 32.22 C(4) 1.654e+00 CO2 1.653e+00 1.654e+00 0.218 0.218 0.000 29.06 - HCO3- 1.005e-03 9.654e-04 -2.998 -3.015 -0.017 25.19 - CO3-2 1.399e-10 1.194e-10 -9.854 -9.923 -0.069 -1.88 -H(0) 7.051e-33 - H2 3.525e-33 3.526e-33 -32.453 -32.453 0.000 28.33 -O(0) 4.913e-09 - O2 2.456e-09 2.457e-09 -8.610 -8.610 0.000 32.23 + HCO3- 9.952e-04 9.566e-04 -3.002 -3.019 -0.017 26.11 + CO3-2 1.458e-10 1.245e-10 -9.836 -9.905 -0.069 -3.07 +H(0) 2.451e-32 + H2 1.226e-32 1.226e-32 -31.912 -31.912 0.000 28.33 +O(0) 4.065e-10 + O2 2.032e-10 2.033e-10 -9.692 -9.692 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 607 atm) - CH4(g) -97.23 -99.80 -2.58 CH4 - CO2(g) 2.00 0.22 -1.79 CO2 Pressure 593.2 atm, phi 0.452. - H2(g) -29.35 -32.45 -3.10 H2 + CH4(g) -95.07 -97.64 -2.57 CH4 + CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452. + H2(g) -28.81 -31.91 -3.10 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. - O2(g) -5.18 -8.61 -3.43 O2 + O2(g) -6.26 -9.69 -3.43 O2 Reaction step 24. @@ -9933,52 +9933,52 @@ H2O(g) 1.20 1.592e+01 0.091 4.791e-01 4.980e-01 1.886e-02 ----------------------------Description of solution---------------------------- - pH = 2.991 Charge balance - pe = 11.408 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1289 + pH = 2.995 Charge balance + pe = 11.133 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1277 Density (g/cm3) = 1.01163 Volume (L) = 1.13530 Activity of water = 0.971 - Ionic strength = 1.062e-03 + Ionic strength = 1.052e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 2.161e-10 + Total alkalinity (eq/kg) = 1.237e-09 Total CO2 (mol/kg) = 1.708e+00 Temperature (deg C) = 100.00 Pressure (atm) = 697.15 - Electrical balance (eq) = -2.141e-10 + Electrical balance (eq) = -1.226e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 25 Total H = 1.100164e+02 - Total O = 5.839406e+01 + Total O = 5.839405e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.062e-03 1.022e-03 -2.974 -2.991 -0.017 0.00 - OH- 9.291e-10 8.914e-10 -9.032 -9.050 -0.018 -3.25 + H+ 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 0.00 + OH- 1.056e-09 1.013e-09 -8.976 -8.994 -0.018 -8.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.816 -99.816 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.652 -97.652 0.000 32.22 C(4) 1.708e+00 CO2 1.707e+00 1.708e+00 0.232 0.232 0.000 30.05 - HCO3- 1.062e-03 1.020e-03 -2.974 -2.991 -0.018 25.48 - CO3-2 1.507e-10 1.281e-10 -9.822 -9.893 -0.071 -1.19 -H(0) 6.530e-33 - H2 3.265e-33 3.266e-33 -32.486 -32.486 0.000 28.30 -O(0) 4.914e-09 - O2 2.457e-09 2.458e-09 -8.610 -8.609 0.000 32.03 + HCO3- 1.052e-03 1.011e-03 -2.978 -2.995 -0.018 26.30 + CO3-2 1.575e-10 1.340e-10 -9.803 -9.873 -0.070 -2.36 +H(0) 2.270e-32 + H2 1.135e-32 1.135e-32 -31.945 -31.945 0.000 28.30 +O(0) 4.066e-10 + O2 2.033e-10 2.034e-10 -9.692 -9.692 0.000 32.03 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 697 atm) - CH4(g) -97.30 -99.82 -2.51 CH4 - CO2(g) 2.00 0.23 -1.77 CO2 Pressure 681.2 atm, phi 0.452. - H2(g) -29.39 -32.49 -3.10 H2 + CH4(g) -95.15 -97.65 -2.50 CH4 + CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452. + H2(g) -28.84 -31.94 -3.10 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. - O2(g) -5.13 -8.61 -3.47 O2 + O2(g) -6.22 -9.69 -3.47 O2 Reaction step 25. @@ -10024,52 +10024,52 @@ H2O(g) 1.26 1.817e+01 0.085 4.980e-01 5.134e-01 1.541e-02 ----------------------------Description of solution---------------------------- - pH = 2.964 Charge balance - pe = 11.433 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1372 + pH = 2.968 Charge balance + pe = 11.159 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1359 Density (g/cm3) = 1.01447 Volume (L) = 1.13580 Activity of water = 0.970 - Ionic strength = 1.132e-03 + Ionic strength = 1.121e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 2.159e-10 + Total alkalinity (eq/kg) = 1.237e-09 Total CO2 (mol/kg) = 1.752e+00 Temperature (deg C) = 100.00 Pressure (atm) = 805.91 - Electrical balance (eq) = -2.139e-10 + Electrical balance (eq) = -1.225e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 27 Total H = 1.099856e+02 - Total O = 5.846488e+01 + Total O = 5.846487e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.132e-03 1.087e-03 -2.946 -2.964 -0.017 0.00 - OH- 9.319e-10 8.932e-10 -9.031 -9.049 -0.018 -2.90 + H+ 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 0.00 + OH- 1.096e-09 1.051e-09 -8.960 -8.978 -0.018 -8.61 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.836 -99.836 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.672 -97.671 0.000 32.22 C(4) 1.752e+00 CO2 1.751e+00 1.752e+00 0.243 0.243 0.000 31.16 - HCO3- 1.132e-03 1.085e-03 -2.946 -2.964 -0.018 25.81 - CO3-2 1.643e-10 1.391e-10 -9.784 -9.857 -0.072 -0.41 -H(0) 5.957e-33 - H2 2.978e-33 2.979e-33 -32.526 -32.526 0.000 28.27 -O(0) 4.916e-09 - O2 2.458e-09 2.458e-09 -8.609 -8.609 0.000 31.81 + HCO3- 1.121e-03 1.076e-03 -2.950 -2.968 -0.018 26.51 + CO3-2 1.723e-10 1.460e-10 -9.764 -9.836 -0.072 -1.55 +H(0) 2.071e-32 + H2 1.035e-32 1.036e-32 -31.985 -31.985 0.000 28.27 +O(0) 4.067e-10 + O2 2.034e-10 2.034e-10 -9.692 -9.692 0.000 31.81 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 806 atm) - CH4(g) -97.40 -99.84 -2.44 CH4 - CO2(g) 1.99 0.24 -1.75 CO2 Pressure 787.7 atm, phi 0.460. - H2(g) -29.43 -32.53 -3.10 H2 + CH4(g) -95.25 -97.67 -2.43 CH4 + CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460. + H2(g) -28.88 -31.98 -3.10 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. - O2(g) -5.08 -8.61 -3.53 O2 + O2(g) -6.16 -9.69 -3.53 O2 Reaction step 26. @@ -10115,52 +10115,52 @@ H2O(g) 1.32 2.073e+01 0.080 5.134e-01 5.245e-01 1.114e-02 ----------------------------Description of solution---------------------------- - pH = 2.933 Charge balance - pe = 11.462 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1473 + pH = 2.937 Charge balance + pe = 11.187 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1460 Density (g/cm3) = 1.01752 Volume (L) = 1.13453 Activity of water = 0.970 - Ionic strength = 1.215e-03 + Ionic strength = 1.205e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 2.151e-10 + Total alkalinity (eq/kg) = 1.236e-09 Total CO2 (mol/kg) = 1.778e+00 Temperature (deg C) = 100.00 Pressure (atm) = 939.21 - Electrical balance (eq) = -2.130e-10 + Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 31 Total H = 1.099633e+02 - Total O = 5.850479e+01 + Total O = 5.850478e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.215e-03 1.167e-03 -2.915 -2.933 -0.018 0.00 - OH- 9.378e-10 8.978e-10 -9.028 -9.047 -0.019 -2.49 + H+ 1.205e-03 1.157e-03 -2.919 -2.937 -0.018 0.00 + OH- 1.156e-09 1.107e-09 -8.937 -8.956 -0.019 -8.93 H2O 5.551e+01 9.697e-01 1.744 -0.013 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.863 -99.863 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.698 -97.698 0.000 32.22 C(4) 1.778e+00 CO2 1.777e+00 1.778e+00 0.250 0.250 0.000 32.44 - HCO3- 1.215e-03 1.165e-03 -2.915 -2.934 -0.019 26.20 - CO3-2 1.821e-10 1.535e-10 -9.740 -9.814 -0.074 0.49 -H(0) 5.327e-33 - H2 2.664e-33 2.664e-33 -32.575 -32.574 0.000 28.23 -O(0) 4.917e-09 - O2 2.458e-09 2.459e-09 -8.609 -8.609 0.000 31.55 + HCO3- 1.205e-03 1.155e-03 -2.919 -2.937 -0.018 26.75 + CO3-2 1.914e-10 1.615e-10 -9.718 -9.792 -0.074 -0.61 +H(0) 1.852e-32 + H2 9.260e-33 9.263e-33 -32.033 -32.033 0.000 28.23 +O(0) 4.068e-10 + O2 2.034e-10 2.035e-10 -9.692 -9.692 0.000 31.55 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 939 atm) - CH4(g) -97.51 -99.86 -2.35 CH4 - CO2(g) 1.98 0.25 -1.73 CO2 Pressure 918.5 atm, phi 0.476. - H2(g) -29.47 -32.57 -3.10 H2 + CH4(g) -95.36 -97.70 -2.34 CH4 + CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476. + H2(g) -28.93 -32.03 -3.10 H2 H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. - O2(g) -5.01 -8.61 -3.60 O2 + O2(g) -6.10 -9.69 -3.60 O2 Reaction step 27. @@ -10206,52 +10206,52 @@ H2O(g) 1.37 2.368e+01 0.077 5.245e-01 5.303e-01 5.798e-03 ----------------------------Description of solution---------------------------- - pH = 2.898 Charge balance - pe = 11.494 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1599 - Density (g/cm3) = 1.02086 + pH = 2.901 Charge balance + pe = 11.221 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1588 + Density (g/cm3) = 1.02085 Volume (L) = 1.13033 Activity of water = 0.970 - Ionic strength = 1.320e-03 + Ionic strength = 1.311e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 2.147e-10 + Total alkalinity (eq/kg) = 1.236e-09 Total CO2 (mol/kg) = 1.774e+00 Temperature (deg C) = 100.00 Pressure (atm) = 1106.10 - Electrical balance (eq) = -2.126e-10 + Electrical balance (eq) = -1.224e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 37 Total H = 1.099517e+02 - Total O = 5.849045e+01 + Total O = 5.849044e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.320e-03 1.266e-03 -2.879 -2.898 -0.018 0.00 - OH- 9.479e-10 9.062e-10 -9.023 -9.043 -0.020 -2.01 + H+ 1.311e-03 1.257e-03 -2.882 -2.901 -0.018 0.00 + OH- 1.245e-09 1.191e-09 -8.905 -8.924 -0.019 -9.29 H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 17.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.898 -99.898 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.734 -97.734 0.000 32.22 C(4) 1.774e+00 CO2 1.773e+00 1.774e+00 0.249 0.249 0.000 33.90 - HCO3- 1.320e-03 1.264e-03 -2.879 -2.898 -0.019 26.64 - CO3-2 2.061e-10 1.729e-10 -9.686 -9.762 -0.076 1.53 -H(0) 4.638e-33 - H2 2.319e-33 2.320e-33 -32.635 -32.635 0.000 28.19 -O(0) 4.917e-09 - O2 2.459e-09 2.459e-09 -8.609 -8.609 0.000 31.26 + HCO3- 1.311e-03 1.255e-03 -2.882 -2.901 -0.019 27.03 + CO3-2 2.170e-10 1.821e-10 -9.664 -9.740 -0.076 0.46 +H(0) 1.612e-32 + H2 8.061e-33 8.064e-33 -32.094 -32.093 0.000 28.19 +O(0) 4.069e-10 + O2 2.034e-10 2.035e-10 -9.692 -9.691 0.000 31.26 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1106 atm) - CH4(g) -97.65 -99.90 -2.24 CH4 - CO2(g) 1.95 0.25 -1.70 CO2 Pressure 1082.4 atm, phi 0.507. - H2(g) -29.53 -32.63 -3.10 H2 + CH4(g) -95.51 -97.73 -2.23 CH4 + CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507. + H2(g) -28.99 -32.09 -3.10 H2 H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. - O2(g) -4.93 -8.61 -3.68 O2 + O2(g) -6.01 -9.69 -3.68 O2 Reaction step 28. @@ -10277,7 +10277,7 @@ Reaction 1. -----------------------------------Gas phase----------------------------------- -Total pressure: 1321.81 atmospheres (Peng-Robinson calculation) +Total pressure: 1321.82 atmospheres (Peng-Robinson calculation) Gas volume: 1.00e+00 liters Molar volume: 3.87e-02 liters/mole P * Vm / RT: 1.67152 (Compressibility Factor Z) @@ -10297,52 +10297,52 @@ H2O(g) 1.43 2.709e+01 0.076 5.303e-01 5.292e-01 -1.129e-03 ----------------------------Description of solution---------------------------- - pH = 2.856 Charge balance - pe = 11.532 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1762 + pH = 2.858 Charge balance + pe = 11.260 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1755 Density (g/cm3) = 1.02462 Volume (L) = 1.12136 Activity of water = 0.971 - Ionic strength = 1.456e-03 + Ionic strength = 1.450e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 2.133e-10 + Total alkalinity (eq/kg) = 1.235e-09 Total CO2 (mol/kg) = 1.720e+00 Temperature (deg C) = 100.00 - Pressure (atm) = 1321.81 - Electrical balance (eq) = -2.112e-10 + Pressure (atm) = 1321.82 + Electrical balance (eq) = -1.223e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 + Iterations = 43 Total H = 1.099540e+02 - Total O = 5.838493e+01 + Total O = 5.838492e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.456e-03 1.394e-03 -2.837 -2.856 -0.019 0.00 - OH- 9.640e-10 9.201e-10 -9.016 -9.036 -0.020 -1.46 + H+ 1.450e-03 1.388e-03 -2.839 -2.858 -0.019 0.00 + OH- 1.387e-09 1.324e-09 -8.858 -8.878 -0.020 -9.71 H2O 5.551e+01 9.707e-01 1.744 -0.013 0.000 17.81 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.947 -99.947 0.000 32.22 + CH4 0.000e+00 0.000e+00 -97.783 -97.783 0.000 32.22 C(4) 1.720e+00 CO2 1.719e+00 1.720e+00 0.235 0.235 0.000 35.61 - HCO3- 1.456e-03 1.392e-03 -2.837 -2.856 -0.020 27.16 - CO3-2 2.402e-10 2.002e-10 -9.620 -9.699 -0.079 2.74 -H(0) 3.883e-33 - H2 1.942e-33 1.942e-33 -32.712 -32.712 0.000 28.14 -O(0) 4.917e-09 - O2 2.459e-09 2.459e-09 -8.609 -8.609 0.000 30.92 + HCO3- 1.450e-03 1.386e-03 -2.839 -2.858 -0.020 27.36 + CO3-2 2.529e-10 2.109e-10 -9.597 -9.676 -0.079 1.73 +H(0) 1.350e-32 + H2 6.750e-33 6.752e-33 -32.171 -32.171 0.000 28.14 +O(0) 4.068e-10 + O2 2.034e-10 2.035e-10 -9.692 -9.691 0.000 30.92 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(373 K, 1322 atm) - CH4(g) -97.83 -99.95 -2.11 CH4 - CO2(g) 1.91 0.24 -1.68 CO2 Pressure 1294.7 atm, phi 0.562. - H2(g) -29.61 -32.71 -3.10 H2 + CH4(g) -95.69 -97.78 -2.10 CH4 + CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562. + H2(g) -29.07 -32.17 -3.10 H2 H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. - O2(g) -4.83 -8.61 -3.78 O2 + O2(g) -5.91 -9.69 -3.78 O2 ------------------ @@ -10354,6 +10354,6 @@ Reading input data for simulation 5. ------------------------------------ ------------------------------ -End of Run after 0.22 Seconds. +End of Run after 0.21 Seconds. ------------------------------ diff --git a/ex3.out b/ex3.out index 8175f9af..43740d50 100644 --- a/ex3.out +++ b/ex3.out @@ -54,14 +54,14 @@ Initial solution 1. Pure water Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.002e-07 + Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -71,7 +71,7 @@ Initial solution 1. Pure water Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 @@ -103,7 +103,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -2.00 -3.46 -1.46 1.000e+01 9.998e+00 -1.993e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 -----------------------------Solution composition------------------------------ @@ -115,7 +115,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 ----------------------------Description of solution---------------------------- pH = 7.292 Charge balance - pe = -1.809 Adjusted to redox equilibrium + pe = -1.570 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 308 Density (g/cm3) = 0.99726 Volume (L) = 1.00318 @@ -125,9 +125,9 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 Total alkalinity (eq/kg) = 3.313e-03 Total CO2 (mol/kg) = 3.650e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.412e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.551517e+01 @@ -136,38 +136,38 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.116e-07 1.962e-07 -6.674 -6.707 -0.033 -4.04 + OH- 2.137e-07 1.981e-07 -6.670 -6.703 -0.033 -4.07 H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.165e-23 - CH4 1.165e-23 1.166e-23 -22.934 -22.933 0.000 32.22 +C(-4) 1.427e-25 + CH4 1.427e-25 1.428e-25 -24.846 -24.845 0.000 32.22 C(4) 3.650e-03 - HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.63 + HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.64 CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26 - CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.71 + CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -3.84 + CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -4.22 Ca 1.657e-03 - Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -17.33 - CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.71 + Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.02 + CaHCO3+ 4.947e-05 4.604e-05 -4.306 -4.337 -0.031 9.70 CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 4.175e-09 3.885e-09 -8.379 -8.411 -0.031 (0) -H(0) 1.530e-14 - H2 7.650e-15 7.659e-15 -14.116 -14.116 0.000 28.61 + CaOH+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0) +H(0) 5.090e-15 + H2 2.545e-15 2.548e-15 -14.594 -14.594 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.149 -64.148 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.193 -63.192 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -20.09 -22.93 -2.84 CH4 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -22.00 -24.85 -2.84 CH4 CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.01 -14.12 -3.10 H2 + H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -61.26 -64.15 -2.89 O2 + O2(g) -60.30 -63.19 -2.89 O2 ------------------ @@ -223,99 +223,101 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 52753 - Density (g/cm3) = 1.02324 - Volume (L) = 1.01474 + Specific Conductance (uS/cm, 25 oC) = 53257 + Density (g/cm3) = 1.02327 + Volume (L) = 1.01472 Activity of water = 0.981 - Ionic strength = 6.747e-01 + Ionic strength = 6.745e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.187e-03 - Total CO2 (mol/kg) = 2.187e-03 + Total carbon (mol/kg) = 2.257e-03 + Total CO2 (mol/kg) = 2.257e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 - Total H = 1.110147e+02 - Total O = 5.563011e+01 + Total H = 1.110148e+02 + Total O = 5.563032e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.25 - H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + 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) 2.187e-03 - HCO3- 1.405e-03 9.486e-04 -2.852 -3.023 -0.171 26.82 - NaHCO3 2.746e-04 3.207e-04 -3.561 -3.494 0.067 29.13 - MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 - MgCO3 8.275e-05 9.666e-05 -4.082 -4.015 0.067 -17.09 - NaCO3- 6.882e-05 4.648e-05 -4.162 -4.333 -0.171 1.31 - CaHCO3+ 4.214e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 - CO3-2 3.550e-05 7.383e-06 -4.450 -5.132 -0.682 -0.70 - CaCO3 2.558e-05 2.988e-05 -4.592 -4.525 0.067 -14.60 - CO2 1.122e-05 1.311e-05 -4.950 -4.883 0.067 30.26 +C(4) 2.257e-03 + HCO3- 1.238e-03 8.360e-04 -2.907 -3.078 -0.170 27.87 + NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 + MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 + CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 + CO3-2 3.128e-05 6.506e-06 -4.505 -5.187 -0.682 -0.33 + CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 + NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 + CO2 9.888e-06 1.155e-05 -5.005 -4.937 0.067 30.26 Ca 1.066e-02 - Ca+2 9.635e-03 2.409e-03 -2.016 -2.618 -0.602 -16.37 - CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 - CaHCO3+ 4.214e-05 2.915e-05 -4.375 -4.535 -0.160 10.42 - CaCO3 2.558e-05 2.988e-05 -4.592 -4.525 0.067 -14.60 - CaOH+ 9.403e-08 6.506e-08 -7.027 -7.187 -0.160 (0) - CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) + Ca+2 9.645e-03 2.412e-03 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 + CaHCO3+ 3.717e-05 2.572e-05 -4.430 -4.590 -0.160 9.96 + CaCO3 2.257e-05 2.636e-05 -4.647 -4.579 0.067 -14.60 + CaOH+ 8.721e-08 6.513e-08 -7.059 -7.186 -0.127 (0) + CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.78 + Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 H(0) 5.515e-37 H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 - K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.75 - KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) + K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) Mg 5.507e-02 - Mg+2 4.753e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 - MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 - MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22 - MgCO3 8.275e-05 9.666e-05 -4.082 -4.015 0.067 -17.09 - MgOH+ 1.151e-05 8.106e-06 -4.939 -5.091 -0.152 (0) + Mg+2 4.759e-02 1.374e-02 -1.322 -1.862 -0.540 -20.41 + MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.137e-04 1.344e-04 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-05 8.528e-05 -4.137 -4.069 0.067 -17.09 + MgOH+ 1.152e-05 8.116e-06 -4.939 -5.091 -0.152 (0) Na 4.854e-01 - Na+ 4.785e-01 3.381e-01 -0.320 -0.471 -0.151 -0.54 - NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 - NaHCO3 2.746e-04 3.207e-04 -3.561 -3.494 0.067 29.13 - NaCO3- 6.882e-05 4.648e-05 -4.162 -4.333 -0.171 1.31 + Na+ 4.781e-01 3.431e-01 -0.320 -0.465 -0.144 -0.58 + NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 + NaHCO3 6.169e-04 7.205e-04 -3.210 -3.142 0.067 19.41 + NaCO3- 1.477e-05 9.972e-06 -4.831 -5.001 -0.170 1.78 + NaOH 4.839e-17 5.652e-17 -16.315 -16.248 0.067 (0) O(0) 6.615e-20 - O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40 + O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 S(6) 2.926e-02 - SO4-2 1.437e-02 2.613e-03 -1.842 -2.583 -0.740 13.67 - MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84 - NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16 - CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50 - KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0) - HSO4- 2.367e-09 1.531e-09 -8.626 -8.815 -0.189 35.91 - CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0) + SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 16.99 + MgSO4 7.178e-03 8.384e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.631e-03 4.478e-03 -2.178 -2.349 -0.170 22.62 + CaSO4 9.560e-04 1.117e-03 -3.020 -2.952 0.067 7.50 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.170 (0) + HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 + CaHSO4+ 5.922e-11 4.422e-11 -10.228 -10.354 -0.127 (0) Si 7.382e-05 H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) + H2SiO4-2 1.095e-10 2.278e-11 -9.960 -10.642 -0.682 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.96 -5.20 -4.24 CaSO4 - Aragonite 0.59 -7.75 -8.34 CaCO3 - Calcite 0.73 -7.75 -8.48 CaCO3 + Anhydrite -0.92 -5.20 -4.28 CaSO4 + Aragonite 0.53 -7.80 -8.34 CaCO3 + Calcite 0.68 -7.80 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.42 -4.88 -1.46 CO2 - Dolomite 2.35 -14.74 -17.09 CaMg(CO3)2 + CO2(g) -3.48 -4.94 -1.46 CO2 + Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O H2(g) -33.39 -36.49 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.51 -0.92 1.58 NaCl + Halite -2.48 -0.91 1.57 NaCl O2(g) -16.52 -19.41 -2.89 O2 Quartz -0.09 -4.07 -3.98 SiO2 Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 @@ -356,7 +358,7 @@ Mixture 1. Elements Molality Moles - C 3.211e-03 3.211e-03 + C 3.232e-03 3.232e-03 Ca 4.358e-03 4.358e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 @@ -367,111 +369,113 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.329 Charge balance - pe = -1.681 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18673 - Density (g/cm3) = 1.00524 - Volume (L) = 1.00653 + pH = 7.263 Charge balance + pe = 10.533 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18711 + Density (g/cm3) = 1.00526 + Volume (L) = 1.00651 Activity of water = 0.994 - Ionic strength = 2.087e-01 + Ionic strength = 2.085e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.041e-03 - Total CO2 (mol/kg) = 3.211e-03 + Total CO2 (mol/kg) = 3.232e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 11 - Total H = 1.110131e+02 - Total O = 5.554965e+01 + Iterations = 15 + Total H = 1.110132e+02 + Total O = 5.554972e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.023e-07 2.127e-07 -6.520 -6.672 -0.153 -3.34 - H+ 5.886e-08 4.685e-08 -7.230 -7.329 -0.099 0.00 + OH- 2.622e-07 1.845e-07 -6.581 -6.734 -0.153 -3.48 + H+ 6.852e-08 5.454e-08 -7.164 -7.263 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 -C(-4) 3.138e-25 - CH4 3.138e-25 3.292e-25 -24.503 -24.483 0.021 32.22 -C(4) 3.211e-03 - HCO3- 2.597e-03 1.931e-03 -2.585 -2.714 -0.129 25.45 - NaHCO3 1.969e-04 2.066e-04 -3.706 -3.685 0.021 29.13 - CO2 1.950e-04 2.046e-04 -3.710 -3.689 0.021 30.26 - MgHCO3+ 1.567e-04 1.121e-04 -3.805 -3.951 -0.146 5.88 - CaHCO3+ 4.124e-05 3.110e-05 -4.385 -4.507 -0.123 10.07 - MgCO3 8.719e-06 9.148e-06 -5.060 -5.039 0.021 -17.09 - CO3-2 6.325e-06 1.933e-06 -5.199 -5.714 -0.515 -2.28 - NaCO3- 5.178e-06 3.850e-06 -5.286 -5.415 -0.129 -1.41 - CaCO3 3.907e-06 4.099e-06 -5.408 -5.387 0.021 -14.60 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.657 -121.636 0.021 32.22 +C(4) 3.232e-03 + HCO3- 2.374e-03 1.765e-03 -2.625 -2.753 -0.129 25.77 + NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 + CO2 2.075e-04 2.177e-04 -3.683 -3.662 0.021 30.26 + MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 + CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 + MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 + CO3-2 4.964e-06 1.518e-06 -5.304 -5.819 -0.515 -2.44 + CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 + NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 Ca 4.358e-03 - Ca+2 3.974e-03 1.262e-03 -2.401 -2.899 -0.498 -16.72 - CaSO4 3.391e-04 3.558e-04 -3.470 -3.449 0.021 7.50 - CaHCO3+ 4.124e-05 3.110e-05 -4.385 -4.507 -0.123 10.07 - CaCO3 3.907e-06 4.099e-06 -5.408 -5.387 0.021 -14.60 - CaOH+ 5.895e-09 4.445e-09 -8.230 -8.352 -0.123 (0) - CaHSO4+ 1.471e-10 1.096e-10 -9.832 -9.960 -0.128 (0) + Ca+2 3.978e-03 1.264e-03 -2.400 -2.898 -0.498 -17.20 + CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 + CaHCO3+ 3.774e-05 2.846e-05 -4.423 -4.546 -0.123 9.88 + CaCO3 3.071e-06 3.222e-06 -5.513 -5.492 0.021 -14.60 + CaOH+ 5.133e-09 3.823e-09 -8.290 -8.418 -0.128 (0) + CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.150 18.46 -H(0) 6.807e-15 - H2 3.403e-15 3.571e-15 -14.468 -14.447 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 3.451e-39 + H2 1.725e-39 1.810e-39 -38.763 -38.742 0.021 28.61 K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.36 - KSO4- 3.332e-05 2.478e-05 -4.477 -4.606 -0.129 (0) + K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0) Mg 1.652e-02 - Mg+2 1.460e-02 4.960e-03 -1.836 -2.305 -0.469 -20.79 - MgSO4 1.756e-03 1.843e-03 -2.755 -2.735 0.021 5.84 - MgHCO3+ 1.567e-04 1.121e-04 -3.805 -3.951 -0.146 5.88 - MgCO3 8.719e-06 9.148e-06 -5.060 -5.039 0.021 -17.09 - MgOH+ 5.013e-07 3.821e-07 -6.300 -6.418 -0.118 (0) + Mg+2 1.461e-02 4.966e-03 -1.835 -2.304 -0.469 -20.91 + MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 + MgHCO3+ 1.434e-04 1.025e-04 -3.844 -3.989 -0.146 5.72 + MgCO3 6.854e-06 7.191e-06 -5.164 -5.143 0.021 -17.09 + MgOH+ 4.311e-07 3.286e-07 -6.365 -6.483 -0.118 (0) Na 1.456e-01 - Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.84 - NaSO4- 1.143e-03 8.497e-04 -2.942 -3.071 -0.129 28.65 - NaHCO3 1.969e-04 2.066e-04 -3.706 -3.685 0.021 29.13 - NaCO3- 5.178e-06 3.850e-06 -5.286 -5.415 -0.129 -1.41 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.512 -63.491 0.021 30.40 -S(-2) 3.984e-22 - HS- 3.125e-22 2.199e-22 -21.505 -21.658 -0.153 21.00 - H2S 8.583e-23 9.006e-23 -22.066 -22.045 0.021 37.16 - S-2 1.932e-27 5.668e-28 -26.714 -27.247 -0.532 (0) + Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 + NaHCO3 4.539e-04 4.762e-04 -3.343 -3.322 0.021 19.41 + NaCO3- 9.793e-07 7.282e-07 -6.009 -6.138 -0.129 0.26 + NaOH 1.889e-18 1.982e-18 -17.724 -17.703 0.021 (0) +O(0) 2.396e-15 + O2 1.198e-15 1.257e-15 -14.921 -14.901 0.021 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.620 -118.772 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -119.115 -119.094 0.021 37.16 + S-2 0.000e+00 0.000e+00 -123.895 -124.427 -0.532 (0) S(6) 8.777e-03 - SO4-2 5.506e-03 1.585e-03 -2.259 -2.800 -0.541 13.64 - MgSO4 1.756e-03 1.843e-03 -2.755 -2.735 0.021 5.84 - NaSO4- 1.143e-03 8.497e-04 -2.942 -3.071 -0.129 28.65 - CaSO4 3.391e-04 3.558e-04 -3.470 -3.449 0.021 7.50 - KSO4- 3.332e-05 2.478e-05 -4.477 -4.606 -0.129 (0) - HSO4- 9.944e-09 7.219e-09 -8.002 -8.142 -0.139 35.57 - CaHSO4+ 1.471e-10 1.096e-10 -9.832 -9.960 -0.128 (0) + SO4-2 5.501e-03 1.584e-03 -2.260 -2.800 -0.541 15.62 + MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84 + NaSO4- 1.147e-03 8.527e-04 -2.941 -3.069 -0.129 20.22 + CaSO4 3.393e-04 3.560e-04 -3.469 -3.449 0.021 7.50 + KSO4- 3.330e-05 2.477e-05 -4.477 -4.606 -0.129 (0) + HSO4- 1.128e-08 8.399e-09 -7.948 -8.076 -0.128 40.66 + CaHSO4+ 1.714e-10 1.276e-10 -9.766 -9.894 -0.128 (0) Si 2.215e-05 - H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.018e-07 7.280e-08 -6.992 -7.138 -0.146 28.37 - H2SiO4-2 3.459e-13 1.057e-13 -12.461 -12.976 -0.515 (0) + H4SiO4 2.206e-05 2.314e-05 -4.656 -4.636 0.021 52.08 + H3SiO4- 8.749e-08 6.257e-08 -7.058 -7.204 -0.146 28.37 + H2SiO4-2 2.553e-13 7.804e-14 -12.593 -13.108 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -1.46 -5.70 -4.24 CaSO4 - Aragonite -0.28 -8.61 -8.34 CaCO3 - Calcite -0.13 -8.61 -8.48 CaCO3 - CH4(g) -21.64 -24.48 -2.84 CH4 + Anhydrite -1.42 -5.70 -4.28 CaSO4 + Aragonite -0.38 -8.72 -8.34 CaCO3 + Calcite -0.24 -8.72 -8.48 CaCO3 + CH4(g) -118.79 -121.64 -2.84 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.23 -3.69 -1.46 CO2 - Dolomite 0.46 -16.63 -17.09 CaMg(CO3)2 + Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.20 -3.66 -1.46 CO2 + Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -11.35 -14.45 -3.10 H2 + H2(g) -35.64 -38.74 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -20.99 -28.99 -7.99 H2S - Halite -3.47 -1.89 1.58 NaCl - O2(g) -60.60 -63.49 -2.89 O2 + H2S(g) -118.04 -126.04 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -12.01 -14.90 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.96 10.80 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.86 10.80 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -15.63 -10.75 4.88 S - Talc -2.87 18.53 21.40 Mg3Si4O10(OH)2 + Sulfur -88.38 -83.50 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2 ------------------ @@ -508,129 +512,131 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.560e-02 -Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.875e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02 +Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.853e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.065e-03 3.065e-03 - Ca 1.209e-02 1.209e-02 + C 3.139e-03 3.139e-03 + Ca 1.212e-02 1.212e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 - Mg 8.645e-03 8.645e-03 + Mg 8.667e-03 8.667e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.060 Charge balance - pe = 10.778 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18726 - Density (g/cm3) = 1.00531 - Volume (L) = 1.00655 + pH = 7.083 Charge balance + pe = 10.912 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18770 + Density (g/cm3) = 1.00534 + Volume (L) = 1.00654 Activity of water = 0.994 Ionic strength = 2.090e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.749e-03 - Total CO2 (mol/kg) = 3.065e-03 + Total alkalinity (eq/kg) = 2.855e-03 + Total CO2 (mol/kg) = 3.139e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 13 - Total H = 1.110131e+02 - Total O = 5.554921e+01 + Iterations = 5 + Total H = 1.110132e+02 + Total O = 5.554944e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.628e-07 1.145e-07 -6.788 -6.941 -0.153 -3.34 - H+ 1.093e-07 8.701e-08 -6.961 -7.060 -0.099 0.00 + OH- 1.733e-07 1.219e-07 -6.761 -6.914 -0.153 -3.48 + H+ 1.037e-07 8.253e-08 -6.984 -7.083 -0.099 0.00 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 -121.791 -121.771 0.021 32.22 -C(4) 3.065e-03 - HCO3- 2.364e-03 1.758e-03 -2.626 -2.755 -0.129 25.45 - CO2 3.297e-04 3.459e-04 -3.482 -3.461 0.021 30.26 - NaHCO3 1.792e-04 1.880e-04 -3.747 -3.726 0.021 29.13 - CaHCO3+ 1.040e-04 7.842e-05 -3.983 -4.106 -0.123 10.08 - MgHCO3+ 7.450e-05 5.327e-05 -4.128 -4.274 -0.146 5.88 + CH4 0.000e+00 0.000e+00 -123.099 -123.078 0.021 32.22 +C(4) 3.139e-03 + HCO3- 2.235e-03 1.662e-03 -2.651 -2.779 -0.129 25.77 + NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 + CO2 2.956e-04 3.102e-04 -3.529 -3.508 0.021 30.26 + CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88 + MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CO3-2 3.102e-06 9.474e-07 -5.508 -6.023 -0.515 -2.28 - NaCO3- 2.538e-06 1.887e-06 -5.596 -5.724 -0.129 -1.41 + CO3-2 3.091e-06 9.443e-07 -5.510 -6.025 -0.515 -2.44 MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 -Ca 1.209e-02 - Ca+2 1.101e-02 3.497e-03 -1.958 -2.456 -0.498 -16.72 - CaSO4 9.651e-04 1.013e-03 -3.015 -2.995 0.021 7.50 - CaHCO3+ 1.040e-04 7.842e-05 -3.983 -4.106 -0.123 10.08 + NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 +Ca 1.212e-02 + Ca+2 1.105e-02 3.508e-03 -1.957 -2.455 -0.498 -17.20 + CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 + CaHCO3+ 9.865e-05 7.438e-05 -4.006 -4.129 -0.123 9.88 CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 8.793e-09 6.630e-09 -8.056 -8.179 -0.123 (0) - CaHSO4+ 7.778e-10 5.792e-10 -9.109 -9.237 -0.128 (0) + CaOH+ 9.416e-09 7.012e-09 -8.026 -8.154 -0.128 (0) + CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.46 -H(0) 2.844e-39 - H2 1.422e-39 1.492e-39 -38.847 -38.826 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 1.377e-39 + H2 6.884e-40 7.223e-40 -39.162 -39.141 0.021 28.61 K 3.173e-03 - K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.36 - KSO4- 3.423e-05 2.545e-05 -4.466 -4.594 -0.129 (0) -Mg 8.645e-03 - Mg+2 7.626e-03 2.590e-03 -2.118 -2.587 -0.469 -20.79 - MgSO4 9.424e-04 9.889e-04 -3.026 -3.005 0.021 5.84 - MgHCO3+ 7.450e-05 5.327e-05 -4.128 -4.274 -0.146 5.88 + K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0) +Mg 8.667e-03 + Mg+2 7.650e-03 2.598e-03 -2.116 -2.585 -0.469 -20.91 + MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 + MgHCO3+ 7.066e-05 5.053e-05 -4.151 -4.296 -0.146 5.72 MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 - MgOH+ 1.410e-07 1.074e-07 -6.851 -6.969 -0.118 (0) + MgOH+ 1.491e-07 1.136e-07 -6.827 -6.944 -0.118 (0) Na 1.456e-01 - Na+ 1.443e-01 1.069e-01 -0.841 -0.971 -0.130 -0.84 - NaSO4- 1.174e-03 8.730e-04 -2.930 -3.059 -0.129 28.65 - NaHCO3 1.792e-04 1.880e-04 -3.747 -3.726 0.021 29.13 - NaCO3- 2.538e-06 1.887e-06 -5.596 -5.724 -0.129 -1.41 -O(0) 3.527e-15 - O2 1.764e-15 1.851e-15 -14.754 -14.733 0.021 30.40 + Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 + NaHCO3 4.273e-04 4.483e-04 -3.369 -3.348 0.021 19.41 + NaCO3- 6.093e-07 4.530e-07 -6.215 -6.344 -0.129 0.26 + NaOH 1.248e-18 1.309e-18 -17.904 -17.883 0.021 (0) +O(0) 1.505e-14 + O2 7.525e-15 7.896e-15 -14.124 -14.103 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.740 -118.893 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -119.033 -119.012 0.021 37.16 - S-2 0.000e+00 0.000e+00 -124.218 -124.751 -0.533 (0) + HS- 0.000e+00 0.000e+00 -120.024 -120.177 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -120.339 -120.319 0.021 37.16 + S-2 0.000e+00 0.000e+00 -125.479 -126.011 -0.533 (0) S(6) 8.777e-03 - SO4-2 5.661e-03 1.629e-03 -2.247 -2.788 -0.541 13.64 - NaSO4- 1.174e-03 8.730e-04 -2.930 -3.059 -0.129 28.65 - CaSO4 9.651e-04 1.013e-03 -3.015 -2.995 0.021 7.50 - MgSO4 9.424e-04 9.889e-04 -3.026 -3.005 0.021 5.84 - KSO4- 3.423e-05 2.545e-05 -4.466 -4.594 -0.129 (0) - HSO4- 1.898e-08 1.378e-08 -7.722 -7.861 -0.139 35.57 - CaHSO4+ 7.778e-10 5.792e-10 -9.109 -9.237 -0.128 (0) + SO4-2 5.654e-03 1.627e-03 -2.248 -2.789 -0.541 15.62 + NaSO4- 1.178e-03 8.756e-04 -2.929 -3.058 -0.129 20.22 + CaSO4 9.671e-04 1.015e-03 -3.015 -2.994 0.021 7.50 + MgSO4 9.444e-04 9.909e-04 -3.025 -3.004 0.021 5.84 + KSO4- 3.419e-05 2.542e-05 -4.466 -4.595 -0.129 (0) + HSO4- 1.753e-08 1.305e-08 -7.756 -7.884 -0.128 40.66 + CaHSO4+ 7.393e-10 5.505e-10 -9.131 -9.259 -0.128 (0) Si 2.215e-05 H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.494e-08 3.928e-08 -7.260 -7.406 -0.146 28.38 - H2SiO4-2 1.005e-13 3.071e-14 -12.998 -13.513 -0.515 (0) + H3SiO4- 5.791e-08 4.141e-08 -7.237 -7.383 -0.146 28.38 + H2SiO4-2 1.117e-13 3.413e-14 -12.952 -13.467 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -1.00 -5.24 -4.24 CaSO4 + Anhydrite -0.97 -5.24 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -118.93 -121.77 -2.84 CH4 + CH4(g) -120.24 -123.08 -2.84 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.87 25.33 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.00 -3.46 -1.46 CO2 + Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.05 -3.51 -1.46 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O - H2(g) -35.73 -38.83 -3.10 H2 + H2(g) -36.04 -39.14 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -117.96 -125.95 -7.99 H2S - Halite -3.47 -1.89 1.58 NaCl - O2(g) -11.84 -14.73 -2.89 O2 + H2S(g) -119.27 -127.26 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -11.21 -14.10 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -6.59 9.17 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.49 9.17 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.22 -83.34 4.88 S - Talc -5.33 16.07 21.40 Mg3Si4O10(OH)2 + Sulfur -89.21 -84.33 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2 ------------------ @@ -666,14 +672,14 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -5.027e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -8.465e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.261e-03 3.261e-03 - Ca 4.408e-03 4.408e-03 + C 3.317e-03 3.317e-03 + Ca 4.443e-03 4.442e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 Mg 1.652e-02 1.652e-02 @@ -683,111 +689,113 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -5.027e-05 ----------------------------Description of solution---------------------------- - pH = 7.445 Charge balance - pe = 10.394 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18678 - Density (g/cm3) = 1.00524 - Volume (L) = 1.00653 + pH = 7.472 Charge balance + pe = 10.524 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18719 + Density (g/cm3) = 1.00526 + Volume (L) = 1.00652 Activity of water = 0.994 - Ionic strength = 2.088e-01 + Ionic strength = 2.087e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.142e-03 - Total CO2 (mol/kg) = 3.261e-03 + Total alkalinity (eq/kg) = 3.210e-03 + Total CO2 (mol/kg) = 3.317e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 2.390e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 12 - Total H = 1.110131e+02 - Total O = 5.554980e+01 + Iterations = 5 + Total H = 1.110132e+02 + Total O = 5.554997e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.951e-07 2.779e-07 -6.403 -6.556 -0.153 -3.34 - H+ 4.504e-08 3.585e-08 -7.346 -7.445 -0.099 0.00 + OH- 4.242e-07 2.984e-07 -6.372 -6.525 -0.153 -3.48 + H+ 4.237e-08 3.372e-08 -7.373 -7.472 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.135 -122.115 0.021 32.22 -C(4) 3.261e-03 - HCO3- 2.669e-03 1.985e-03 -2.574 -2.702 -0.129 25.45 - NaHCO3 2.023e-04 2.123e-04 -3.694 -3.673 0.021 29.13 - MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.88 - CO2 1.534e-04 1.609e-04 -3.814 -3.793 0.021 30.26 - CaHCO3+ 4.285e-05 3.231e-05 -4.368 -4.491 -0.123 10.07 - MgCO3 1.170e-05 1.228e-05 -4.932 -4.911 0.021 -17.09 - CO3-2 8.496e-06 2.596e-06 -5.071 -5.586 -0.515 -2.28 - NaCO3- 6.955e-06 5.171e-06 -5.158 -5.286 -0.129 -1.41 + CH4 0.000e+00 0.000e+00 -123.441 -123.420 0.021 32.22 +C(4) 3.317e-03 + HCO3- 2.489e-03 1.851e-03 -2.604 -2.733 -0.129 25.77 + NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 + MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 + CO2 1.345e-04 1.411e-04 -3.871 -3.850 0.021 30.26 + CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88 + MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 + CO3-2 8.421e-06 2.574e-06 -5.075 -5.589 -0.515 -2.44 CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 -Ca 4.408e-03 - Ca+2 4.017e-03 1.276e-03 -2.396 -2.894 -0.498 -16.72 - CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50 - CaHCO3+ 4.285e-05 3.231e-05 -4.368 -4.491 -0.123 10.07 + NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 +Ca 4.443e-03 + Ca+2 4.052e-03 1.287e-03 -2.392 -2.890 -0.498 -17.20 + CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 + CaHCO3+ 4.030e-05 3.039e-05 -4.395 -4.517 -0.123 9.88 CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 7.787e-09 5.872e-09 -8.109 -8.231 -0.123 (0) - CaHSO4+ 1.138e-10 8.471e-11 -9.944 -10.072 -0.128 (0) + CaOH+ 8.456e-09 6.297e-09 -8.073 -8.201 -0.128 (0) + CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.46 -H(0) 2.825e-39 - H2 1.412e-39 1.482e-39 -38.850 -38.829 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 1.377e-39 + H2 6.885e-40 7.223e-40 -39.162 -39.141 0.021 28.61 K 3.173e-03 - K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.36 - KSO4- 3.331e-05 2.476e-05 -4.477 -4.606 -0.129 (0) + K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0) Mg 1.652e-02 - Mg+2 1.459e-02 4.957e-03 -1.836 -2.305 -0.469 -20.79 + Mg+2 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.91 MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.88 - MgCO3 1.170e-05 1.228e-05 -4.932 -4.911 0.021 -17.09 - MgOH+ 6.548e-07 4.990e-07 -6.184 -6.302 -0.118 (0) + MgHCO3+ 1.502e-04 1.074e-04 -3.823 -3.969 -0.146 5.72 + MgCO3 1.161e-05 1.219e-05 -4.935 -4.914 0.021 -17.09 + MgOH+ 6.968e-07 5.311e-07 -6.157 -6.275 -0.118 (0) Na 1.456e-01 - Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.84 - NaSO4- 1.142e-03 8.493e-04 -2.942 -3.071 -0.129 28.65 - NaHCO3 2.023e-04 2.123e-04 -3.694 -3.673 0.021 29.13 - NaCO3- 6.955e-06 5.171e-06 -5.158 -5.286 -0.129 -1.41 -O(0) 3.575e-15 - O2 1.788e-15 1.876e-15 -14.748 -14.727 0.021 30.40 + Na+ 1.440e-01 1.074e-01 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 + NaHCO3 4.758e-04 4.992e-04 -3.323 -3.302 0.021 19.41 + NaCO3- 1.660e-06 1.235e-06 -5.780 -5.908 -0.129 0.26 + NaOH 3.054e-18 3.204e-18 -17.515 -17.494 0.021 (0) +O(0) 1.505e-14 + O2 7.525e-15 7.895e-15 -14.124 -14.103 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.149 -119.302 -0.153 21.00 - H2S 0.000e+00 0.000e+00 -119.827 -119.806 0.021 37.16 - S-2 0.000e+00 0.000e+00 -124.242 -124.775 -0.533 (0) + HS- 0.000e+00 0.000e+00 -120.425 -120.577 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -121.129 -121.108 0.021 37.16 + S-2 0.000e+00 0.000e+00 -125.491 -126.023 -0.532 (0) S(6) 8.777e-03 - SO4-2 5.505e-03 1.584e-03 -2.259 -2.800 -0.541 13.64 + SO4-2 5.498e-03 1.583e-03 -2.260 -2.801 -0.541 15.62 MgSO4 1.755e-03 1.841e-03 -2.756 -2.735 0.021 5.84 - NaSO4- 1.142e-03 8.493e-04 -2.942 -3.071 -0.129 28.65 - CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50 - KSO4- 3.331e-05 2.476e-05 -4.477 -4.606 -0.129 (0) - HSO4- 7.607e-09 5.522e-09 -8.119 -8.258 -0.139 35.57 - CaHSO4+ 1.138e-10 8.471e-11 -9.944 -10.072 -0.128 (0) + NaSO4- 1.146e-03 8.519e-04 -2.941 -3.070 -0.129 20.22 + CaSO4 3.453e-04 3.623e-04 -3.462 -3.441 0.021 7.50 + KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0) + HSO4- 6.968e-09 5.189e-09 -8.157 -8.285 -0.128 40.66 + CaHSO4+ 1.078e-10 8.030e-11 -9.967 -10.095 -0.128 (0) Si 2.215e-05 - H4SiO4 2.201e-05 2.310e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.329e-07 9.500e-08 -6.877 -7.022 -0.146 28.37 - H2SiO4-2 5.899e-13 1.803e-13 -12.229 -12.744 -0.515 (0) + H4SiO4 2.201e-05 2.309e-05 -4.657 -4.637 0.021 52.08 + H3SiO4- 1.412e-07 1.010e-07 -6.850 -6.996 -0.146 28.37 + H2SiO4-2 6.664e-13 2.037e-13 -12.176 -12.691 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -1.45 -5.69 -4.24 CaSO4 + Anhydrite -1.41 -5.69 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -119.27 -122.11 -2.84 CH4 + CH4(g) -120.58 -123.42 -2.84 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.72 28.48 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.33 -3.79 -1.46 CO2 + Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.39 -3.85 -1.46 CO2 Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -35.73 -38.83 -3.10 H2 + H2(g) -36.04 -39.14 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -118.76 -126.75 -7.99 H2S - Halite -3.47 -1.89 1.58 NaCl - O2(g) -11.83 -14.73 -2.89 O2 + H2S(g) -120.06 -128.05 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -11.21 -14.10 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.50 11.26 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.40 11.26 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.01 -84.13 4.88 S - Talc -2.18 19.22 21.40 Mg3Si4O10(OH)2 + Sulfur -90.00 -85.12 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 ------------------ diff --git a/ex4.out b/ex4.out index 8db7fd91..bc1bacf1 100644 --- a/ex4.out +++ b/ex4.out @@ -68,7 +68,7 @@ Initial solution 1. Precipitation from Central Oklahoma pH = 4.500 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 16 + Specific Conductance (uS/cm, 25 oC) = 17 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 @@ -95,58 +95,59 @@ Initial solution 1. Precipitation from Central Oklahoma Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 - OH- 3.204e-10 3.169e-10 -9.494 -9.499 -0.005 -4.10 + OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.112e-05 CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 HCO3- 1.558e-07 1.541e-07 -6.807 -6.812 -0.005 24.57 CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 - NaHCO3 9.351e-13 9.351e-13 -12.029 -12.029 0.000 29.13 - CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.07 + NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 + CO3-2 2.388e-13 2.286e-13 -12.622 -12.641 -0.019 -4.46 CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 - NaCO3- 2.610e-17 2.582e-17 -16.583 -16.588 -0.005 -2.89 + NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 Ca 9.581e-06 - Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -17.52 + Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaHCO3+ 1.820e-11 1.800e-11 -10.740 -10.745 -0.005 9.65 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaCO3 3.515e-15 3.515e-15 -14.454 -14.454 0.000 -14.60 Cl 6.657e-06 - Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.04 + Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 H(0) 1.416e-20 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 8.91 + K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0) Mg 1.769e-06 - Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.60 + Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgHCO3+ 3.079e-12 3.046e-12 -11.512 -11.516 -0.005 5.46 MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) MgCO3 3.684e-16 3.684e-16 -15.434 -15.434 0.000 -17.09 N(-3) 1.485e-05 - NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 18.00 + NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0) - NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.31 + NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.46 N(5) 1.692e-05 - NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.43 + NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.51 Na 6.133e-06 - Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.22 - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 27.25 - NaHCO3 9.351e-13 9.351e-13 -12.029 -12.029 0.000 29.13 - NaCO3- 2.610e-17 2.582e-17 -16.583 -16.588 -0.005 -2.89 + Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.41 + NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 18.39 + NaHCO3 2.349e-12 2.349e-12 -11.629 -11.629 0.000 19.41 + NaCO3- 6.262e-18 6.195e-18 -17.203 -17.208 -0.005 -0.68 + NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 13.23 - HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 35.15 + SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 13.93 + HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 (0) - NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 27.25 + NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 18.39 KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) @@ -154,7 +155,7 @@ S(6) 1.353e-05 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -5.69 -9.93 -4.24 CaSO4 + Anhydrite -5.65 -9.93 -4.28 CaSO4 Aragonite -9.34 -17.68 -8.34 CaCO3 Calcite -9.20 -17.68 -8.48 CaCO3 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. @@ -162,9 +163,10 @@ S(6) 1.353e-05 Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O H2(g) -17.05 -20.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -11.98 -10.40 1.58 NaCl + Halite -11.97 -10.40 1.57 NaCl NH3(g) -11.37 -9.58 1.80 NH3 O2(g) -49.19 -52.08 -2.89 O2 + Sylvite -12.12 -11.22 0.90 KCl ----------------------------------------- @@ -218,7 +220,7 @@ Reaction 1. Temperature (deg C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 32 + Iterations = 30 Total H = 5.552525e+00 Total O = 2.776344e+00 @@ -228,7 +230,7 @@ Reaction 1. Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 - OH- 1.474e-11 1.410e-11 -10.832 -10.851 -0.019 -4.07 + OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 @@ -237,46 +239,47 @@ C(4) 2.222e-04 HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 - NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 - CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -3.95 + NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 + CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 - NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 + NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 Ca 1.916e-04 - Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -17.42 + Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.810e-14 3.651e-14 -13.419 -13.438 -0.019 (0) + CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.07 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 8.94 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) Mg 3.536e-05 - Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.51 + Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 18.02 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) - NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.31 + NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.46 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.46 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.54 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.19 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 - NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 - NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45 + NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 + NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) O(0) 8.551e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 @@ -284,11 +287,11 @@ S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S(6) 2.706e-04 - SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 13.31 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 35.17 + SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.04 + HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) @@ -297,7 +300,7 @@ S(6) 2.706e-04 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -3.24 -7.49 -4.24 CaSO4 + Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.51 -17.84 -8.34 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3 CH4(g) -133.84 -136.69 -2.84 CH4 @@ -307,11 +310,12 @@ S(6) 2.706e-04 H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.41 -7.83 1.58 NaCl + Halite -9.40 -7.83 1.57 NaCl N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 O2(g) -4.48 -7.37 -2.89 O2 Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl ------------------ @@ -373,7 +377,7 @@ Mixture 1. Temperature (deg C) = 25.00 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 0 + Iterations = 6 Total H = 1.110505e+02 Total O = 5.552688e+01 @@ -383,7 +387,7 @@ Mixture 1. Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 - OH- 1.474e-11 1.410e-11 -10.832 -10.851 -0.019 -4.07 + OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.686 -136.685 0.000 32.22 @@ -392,46 +396,47 @@ C(4) 2.222e-04 HCO3- 1.451e-07 1.390e-07 -6.838 -6.857 -0.019 24.60 CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 - NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 - CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -3.95 + NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 + CO3-2 1.090e-14 9.176e-15 -13.963 -14.037 -0.075 -4.34 CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 - NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 + NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 Ca 1.916e-04 - Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -17.42 + Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.895e-10 2.774e-10 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.810e-14 3.651e-14 -13.419 -13.438 -0.019 (0) + CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.409e-15 2.410e-15 -14.618 -14.618 0.000 -14.60 Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.07 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 - K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 8.94 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) Mg 3.536e-05 - Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.51 + Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgHCO3+ 4.865e-11 4.657e-11 -10.313 -10.332 -0.019 5.48 MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgCO3 2.505e-16 2.506e-16 -15.601 -15.601 0.000 -17.09 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 18.02 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) - NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.31 + NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.46 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 - NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.46 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.54 Na 1.226e-04 - Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.19 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 - NaHCO3 1.630e-11 1.631e-11 -10.788 -10.788 0.000 29.13 - NaCO3- 2.092e-17 2.004e-17 -16.679 -16.698 -0.019 -2.86 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.38 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45 + NaHCO3 4.095e-11 4.097e-11 -10.388 -10.388 0.000 19.41 + NaCO3- 5.019e-18 4.807e-18 -17.299 -17.318 -0.019 -0.65 + NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) O(0) 8.551e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 @@ -439,11 +444,11 @@ S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S(6) 2.706e-04 - SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 13.31 - HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 35.17 + SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.04 + HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 27.29 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 18.45 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 (0) @@ -452,7 +457,7 @@ S(6) 2.706e-04 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -3.24 -7.49 -4.24 CaSO4 + Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.51 -17.84 -8.34 CaCO3 Calcite -9.36 -17.84 -8.48 CaCO3 CH4(g) -133.84 -136.69 -2.84 CH4 @@ -462,11 +467,12 @@ S(6) 2.706e-04 H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.41 -7.83 1.58 NaCl + Halite -9.40 -7.83 1.57 NaCl N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 O2(g) -4.48 -7.37 -2.89 O2 Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl ------------------ diff --git a/ex5.out b/ex5.out index 9753cb14..12b7f8eb 100644 --- a/ex5.out +++ b/ex5.out @@ -76,14 +76,14 @@ Initial solution 1. PURE WATER Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.002e-07 + Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -93,7 +93,7 @@ Initial solution 1. PURE WATER Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 @@ -143,9 +143,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 -4.902e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.964e-04 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.044e-08 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.044e-08 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08 -----------------------------Solution composition------------------------------ @@ -169,7 +169,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08 Total alkalinity (eq/kg) = 9.928e-04 Total CO2 (mol/kg) = 9.866e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.110124e+02 @@ -180,7 +180,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.966e-06 1.883e-06 -5.706 -5.725 -0.019 -4.07 + OH- 1.986e-06 1.902e-06 -5.702 -5.721 -0.019 -4.10 H+ 5.541e-09 5.321e-09 -8.256 -8.274 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 5.365e-08 @@ -188,20 +188,20 @@ C(-4) 5.365e-08 C(4) 9.866e-04 HCO3- 9.555e-04 9.161e-04 -3.020 -3.038 -0.018 24.60 CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26 - CO3-2 9.558e-06 8.074e-06 -5.020 -5.093 -0.073 -3.96 + CO3-2 9.558e-06 8.074e-06 -5.020 -5.093 -0.073 -4.35 CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaHCO3+ 5.001e-06 4.795e-06 -5.301 -5.319 -0.018 9.68 FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0) FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0) Ca 4.964e-04 - Ca+2 4.858e-04 4.103e-04 -3.314 -3.387 -0.073 -17.42 + Ca+2 4.858e-04 4.103e-04 -3.314 -3.387 -0.073 -18.12 CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaHCO3+ 5.001e-06 4.795e-06 -5.301 -5.319 -0.018 9.68 - CaOH+ 1.334e-08 1.280e-08 -7.875 -7.893 -0.018 (0) + CaOH+ 1.336e-08 1.280e-08 -7.874 -7.893 -0.019 (0) CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50 CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0) Fe(2) 2.090e-08 - Fe+2 1.612e-08 1.363e-08 -7.793 -7.866 -0.073 -22.13 + Fe+2 1.612e-08 1.363e-08 -7.793 -7.866 -0.073 -22.11 FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0) FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0) FeOH+ 8.450e-10 8.100e-10 -9.073 -9.092 -0.018 (0) @@ -220,7 +220,7 @@ Fe(3) 3.364e-14 FeSO4+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (0) Fe(SO4)2- 8.646e-36 8.283e-36 -35.063 -35.082 -0.019 (0) FeHSO4+2 1.338e-37 1.127e-37 -36.874 -36.948 -0.074 (0) - Fe2(OH)2+4 1.786e-38 8.995e-39 -37.748 -38.046 -0.298 (0) + Fe2(OH)2+4 1.786e-38 8.996e-39 -37.748 -38.046 -0.298 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -50.204 -50.670 -0.466 (0) H(0) 2.991e-10 H2 1.495e-10 1.496e-10 -9.825 -9.825 0.000 28.61 @@ -233,10 +233,10 @@ S(-2) 2.474e-09 Fe(HS)2 6.248e-17 6.250e-17 -16.204 -16.204 0.000 (0) Fe(HS)3- 1.612e-23 1.544e-23 -22.793 -22.811 -0.019 (0) S(6) 6.022e-08 - SO4-2 5.672e-08 4.787e-08 -7.246 -7.320 -0.074 13.31 + SO4-2 5.672e-08 4.787e-08 -7.246 -7.320 -0.074 14.04 CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50 FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0) - HSO4- 2.584e-14 2.477e-14 -13.588 -13.606 -0.019 35.17 + HSO4- 2.585e-14 2.477e-14 -13.588 -13.606 -0.019 40.28 CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0) FeHSO4+ 4.236e-21 4.058e-21 -20.373 -20.392 -0.019 (0) FeSO4+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (0) @@ -247,14 +247,14 @@ S(6) 6.022e-08 Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -6.47 -10.71 -4.24 CaSO4 + Anhydrite -6.43 -10.71 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -4.43 -7.27 -2.84 CH4 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.24 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O H2(g) -6.72 -9.83 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -263,7 +263,7 @@ S(6) 6.022e-08 Mackinawite -3.59 -8.24 -4.65 FeS Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O O2(g) -69.84 -72.73 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.07 -12.96 -10.89 FeCO3 Sulfur -8.18 -3.30 4.88 S @@ -295,18 +295,18 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.393e-04 -Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.299e-04 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.391e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.301e-04 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Gypsum -2.01 -6.59 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.906e-04 7.906e-04 - Ca 9.299e-04 9.299e-04 + C 7.910e-04 7.910e-04 + Ca 9.301e-04 9.301e-04 Cl 5.000e-04 5.000e-04 Fe 1.015e-08 1.015e-08 Na 5.000e-04 5.000e-04 @@ -322,108 +322,109 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Activity of water = 1.000 Ionic strength = 3.617e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.932e-04 - Total CO2 (mol/kg) = 7.906e-04 + Total alkalinity (eq/kg) = 7.936e-04 + Total CO2 (mol/kg) = 7.910e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 26 Total H = 1.110122e+02 - Total O = 5.551019e+01 + Total O = 5.551020e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.568e-06 1.468e-06 -5.805 -5.833 -0.029 -4.05 - H+ 7.250e-09 6.828e-09 -8.140 -8.166 -0.026 0.00 + OH- 1.583e-06 1.482e-06 -5.800 -5.829 -0.029 -4.08 + H+ 7.251e-09 6.829e-09 -8.140 -8.166 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 2.201e-12 CH4 2.201e-12 2.203e-12 -11.657 -11.657 0.000 32.22 -C(4) 7.906e-04 - HCO3- 7.609e-04 7.138e-04 -3.119 -3.146 -0.028 24.62 +C(4) 7.910e-04 + HCO3- 7.608e-04 7.138e-04 -3.119 -3.146 -0.028 24.63 CO2 1.095e-05 1.096e-05 -4.961 -4.960 0.000 30.26 CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 9.70 - CO3-2 6.328e-06 4.903e-06 -5.199 -5.310 -0.111 -3.87 + CO3-2 6.327e-06 4.902e-06 -5.199 -5.310 -0.111 -4.26 CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - NaHCO3 3.334e-07 3.336e-07 -6.477 -6.477 0.000 29.13 - NaCO3- 4.548e-08 4.267e-08 -7.342 -7.370 -0.028 -2.83 + NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41 + NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63 FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.839e-10 4.533e-10 -9.315 -9.344 -0.028 (0) -Ca 9.299e-04 - Ca+2 8.726e-04 6.757e-04 -3.059 -3.170 -0.111 -17.36 - CaSO4 4.521e-05 4.525e-05 -4.345 -4.344 0.000 7.50 + FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0) +Ca 9.301e-04 + Ca+2 8.728e-04 6.758e-04 -3.059 -3.170 -0.111 -18.05 + CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50 CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 9.70 CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.749e-08 1.642e-08 -7.757 -7.785 -0.027 (0) - CaHSO4+ 2.168e-12 2.031e-12 -11.664 -11.692 -0.028 (0) + CaOH+ 1.753e-08 1.642e-08 -7.756 -7.785 -0.028 (0) + CaHSO4+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0) Cl 5.000e-04 - Cl- 5.000e-04 4.681e-04 -3.301 -3.330 -0.029 18.09 - FeCl+ 4.380e-12 4.103e-12 -11.358 -11.387 -0.028 (0) - FeCl+2 5.821e-28 4.501e-28 -27.235 -27.347 -0.112 (0) - FeCl2+ 1.004e-30 9.412e-31 -29.998 -30.026 -0.028 (0) - FeCl3 4.402e-35 4.406e-35 -34.356 -34.356 0.000 (0) + Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 + FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0) + FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0) + FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0) + FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0) Fe(2) 1.015e-08 - Fe+2 8.175e-09 6.350e-09 -8.088 -8.197 -0.110 -22.05 + Fe+2 8.176e-09 6.351e-09 -8.087 -8.197 -0.110 -22.04 FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.839e-10 4.533e-10 -9.315 -9.344 -0.028 (0) - FeSO4 4.249e-10 4.253e-10 -9.372 -9.371 0.000 (0) + FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0) + FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0) FeOH+ 3.136e-10 2.941e-10 -9.504 -9.532 -0.028 (0) - FeCl+ 4.380e-12 4.103e-12 -11.358 -11.387 -0.028 (0) + FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0) Fe(OH)2 3.662e-13 3.665e-13 -12.436 -12.436 0.000 (0) - Fe(OH)3- 2.127e-15 1.994e-15 -14.672 -14.700 -0.028 (0) + Fe(OH)3- 2.126e-15 1.994e-15 -14.672 -14.700 -0.028 (0) FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0) Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.468e-25 5.122e-25 -24.262 -24.291 -0.028 (0) + Fe(HS)3- 5.467e-25 5.121e-25 -24.262 -24.291 -0.028 (0) Fe(3) 3.299e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.921e-15 3.678e-15 -14.407 -14.434 -0.028 (0) + Fe(OH)4- 3.920e-15 3.678e-15 -14.407 -14.434 -0.028 (0) Fe(OH)2+ 1.556e-15 1.460e-15 -14.808 -14.836 -0.028 (0) - FeOH+2 3.893e-20 3.011e-20 -19.410 -19.521 -0.112 (0) - FeSO4+ 1.402e-25 1.315e-25 -24.853 -24.881 -0.028 (0) - Fe+3 5.462e-26 3.184e-26 -25.263 -25.497 -0.234 (0) - Fe(SO4)2- 1.157e-27 1.083e-27 -26.937 -26.965 -0.028 (0) - FeCl+2 5.821e-28 4.501e-28 -27.235 -27.347 -0.112 (0) - FeCl2+ 1.004e-30 9.412e-31 -29.998 -30.026 -0.028 (0) - FeHSO4+2 3.122e-33 2.404e-33 -32.506 -32.619 -0.114 (0) - FeCl3 4.402e-35 4.406e-35 -34.356 -34.356 0.000 (0) - Fe2(OH)2+4 6.940e-38 2.440e-38 -37.159 -37.613 -0.454 (0) + FeOH+2 3.894e-20 3.011e-20 -19.410 -19.521 -0.112 (0) + FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0) + Fe+3 5.464e-26 3.185e-26 -25.262 -25.497 -0.234 (0) + Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0) + FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0) + FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0) + FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0) + FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0) + Fe2(OH)2+4 6.943e-38 2.441e-38 -37.158 -37.613 -0.454 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -49.419 -50.128 -0.709 (0) H(0) 2.393e-11 H2 1.196e-11 1.197e-11 -10.922 -10.922 0.000 28.61 Na 5.000e-04 - Na+ 4.987e-04 4.674e-04 -3.302 -3.330 -0.028 -1.17 - NaSO4- 9.403e-07 8.822e-07 -6.027 -6.054 -0.028 27.32 - NaHCO3 3.334e-07 3.336e-07 -6.477 -6.477 0.000 29.13 - NaCO3- 4.548e-08 4.267e-08 -7.342 -7.370 -0.028 -2.83 + Na+ 4.982e-04 4.670e-04 -3.303 -3.331 -0.028 -1.36 + NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50 + NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41 + NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63 + NaOH 6.916e-20 6.921e-20 -19.160 -19.160 0.000 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.537 -70.537 0.000 30.40 -S(-2) 1.061e-09 - HS- 1.004e-09 9.402e-10 -8.998 -9.027 -0.029 20.63 - H2S 5.609e-11 5.613e-11 -10.251 -10.251 0.000 37.16 - S-2 2.151e-14 1.663e-14 -13.667 -13.779 -0.112 (0) + O2 0.000e+00 0.000e+00 -70.537 -70.536 0.000 30.40 +S(-2) 1.060e-09 + HS- 1.004e-09 9.401e-10 -8.998 -9.027 -0.029 20.63 + H2S 5.608e-11 5.613e-11 -10.251 -10.251 0.000 37.16 + S-2 2.150e-14 1.663e-14 -13.668 -13.779 -0.112 (0) Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.468e-25 5.122e-25 -24.262 -24.291 -0.028 (0) + Fe(HS)3- 5.467e-25 5.121e-25 -24.262 -24.291 -0.028 (0) S(6) 5.333e-04 - SO4-2 4.872e-04 3.766e-04 -3.312 -3.424 -0.112 13.36 - CaSO4 4.521e-05 4.525e-05 -4.345 -4.344 0.000 7.50 - NaSO4- 9.403e-07 8.822e-07 -6.027 -6.054 -0.028 27.32 - FeSO4 4.249e-10 4.253e-10 -9.372 -9.371 0.000 (0) - HSO4- 2.668e-10 2.500e-10 -9.574 -9.602 -0.028 35.19 - CaHSO4+ 2.168e-12 2.031e-12 -11.664 -11.692 -0.028 (0) + SO4-2 4.872e-04 3.766e-04 -3.312 -3.424 -0.112 14.12 + CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50 + NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50 + FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0) + HSO4- 2.669e-10 2.500e-10 -9.574 -9.602 -0.028 40.30 + CaHSO4+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0) FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0) - FeSO4+ 1.402e-25 1.315e-25 -24.853 -24.881 -0.028 (0) - Fe(SO4)2- 1.157e-27 1.083e-27 -26.937 -26.965 -0.028 (0) - FeHSO4+2 3.122e-33 2.404e-33 -32.506 -32.619 -0.114 (0) + FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0) + Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0) + FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -2.35 -6.59 -4.24 CaSO4 + Anhydrite -2.32 -6.59 -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) -8.81 -11.66 -2.84 CH4 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -433,12 +434,12 @@ S(6) 5.333e-04 H2(g) -7.82 -10.92 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.20 -17.19 -7.99 H2S - Halite -8.24 -6.66 1.58 NaCl + Halite -8.23 -6.66 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O O2(g) -67.64 -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 @@ -470,9 +471,9 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.394e-03 -Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.938e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.393e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.939e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 @@ -480,8 +481,8 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Elements Molality Moles - C 5.448e-04 5.448e-04 - Ca 2.939e-03 2.938e-03 + C 5.462e-04 5.462e-04 + Ca 2.939e-03 2.939e-03 Cl 2.500e-03 2.500e-03 Fe 2.185e-08 2.185e-08 Na 2.500e-03 2.500e-03 @@ -497,12 +498,12 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Activity of water = 1.000 Ionic strength = 1.226e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.437e-04 - Total CO2 (mol/kg) = 5.448e-04 + Total alkalinity (eq/kg) = 5.451e-04 + Total CO2 (mol/kg) = 5.462e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.621e-10 + 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 = 5.551758e+01 @@ -511,104 +512,105 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.063e-06 9.469e-07 -5.974 -6.024 -0.050 -3.99 + OH- 1.073e-06 9.562e-07 -5.969 -6.019 -0.050 -4.02 H+ 1.167e-08 1.058e-08 -7.933 -7.975 -0.043 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.066e-13 - CH4 2.066e-13 2.072e-13 -12.685 -12.684 0.001 32.22 -C(4) 5.448e-04 - HCO3- 5.134e-04 4.605e-04 -3.290 -3.337 -0.047 24.69 + CH4 2.066e-13 2.071e-13 -12.685 -12.684 0.001 32.22 +C(4) 5.462e-04 + HCO3- 5.134e-04 4.605e-04 -3.290 -3.337 -0.047 24.71 CO2 1.093e-05 1.096e-05 -4.961 -4.960 0.001 30.26 - CaHCO3+ 1.061e-05 9.537e-06 -4.974 -5.021 -0.046 9.75 + CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73 CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 3.152e-06 2.041e-06 -5.501 -5.690 -0.189 -3.68 - NaHCO3 1.019e-06 1.022e-06 -5.992 -5.990 0.001 29.13 - NaCO3- 9.404e-08 8.435e-08 -7.027 -7.074 -0.047 -2.74 - FeHCO3+ 5.852e-10 5.228e-10 -9.233 -9.282 -0.049 (0) + CO3-2 3.151e-06 2.040e-06 -5.501 -5.690 -0.189 -4.06 + NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41 + NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56 + FeHCO3+ 5.853e-10 5.229e-10 -9.233 -9.282 -0.049 (0) FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0) Ca 2.939e-03 - Ca+2 2.509e-03 1.623e-03 -2.601 -2.790 -0.189 -17.23 - CaSO4 4.138e-04 4.150e-04 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.061e-05 9.537e-06 -4.974 -5.021 -0.046 9.75 + Ca+2 2.509e-03 1.623e-03 -2.600 -2.790 -0.189 -17.90 + CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50 + CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73 CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.832e-08 2.545e-08 -7.548 -7.594 -0.046 (0) - CaHSO4+ 3.231e-11 2.887e-11 -10.491 -10.540 -0.049 (0) + CaOH+ 2.849e-08 2.545e-08 -7.545 -7.594 -0.049 (0) + CaHSO4+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0) Cl 2.500e-03 - Cl- 2.500e-03 2.229e-03 -2.602 -2.652 -0.050 18.14 - FeCl+ 3.909e-11 3.493e-11 -10.408 -10.457 -0.049 (0) - FeCl+2 1.239e-26 7.979e-27 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.867e-29 7.943e-29 -28.052 -28.100 -0.048 (0) - FeCl3 1.765e-32 1.770e-32 -31.753 -31.752 0.001 (0) + Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 + FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0) + FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0) + FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0) + FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0) Fe(2) 2.185e-08 - Fe+2 1.740e-08 1.135e-08 -7.760 -7.945 -0.185 -21.86 - FeSO4 2.894e-09 2.903e-09 -8.538 -8.537 0.001 (0) - FeHCO3+ 5.852e-10 5.228e-10 -9.233 -9.282 -0.049 (0) + Fe+2 1.740e-08 1.135e-08 -7.759 -7.945 -0.185 -21.89 + FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0) + FeHCO3+ 5.853e-10 5.229e-10 -9.233 -9.282 -0.049 (0) FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0) - FeOH+ 3.786e-10 3.392e-10 -9.422 -9.470 -0.048 (0) - FeCl+ 3.909e-11 3.493e-11 -10.408 -10.457 -0.049 (0) + FeOH+ 3.787e-10 3.392e-10 -9.422 -9.470 -0.048 (0) + FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0) Fe(OH)2 2.720e-13 2.727e-13 -12.565 -12.564 0.001 (0) - Fe(OH)3- 1.069e-15 9.574e-16 -14.971 -15.019 -0.048 (0) - FeHSO4+ 2.260e-16 2.019e-16 -15.646 -15.695 -0.049 (0) - Fe(HS)2 2.763e-18 2.770e-18 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-25 1.579e-25 -24.753 -24.802 -0.049 (0) + Fe(OH)3- 1.069e-15 9.573e-16 -14.971 -15.019 -0.048 (0) + FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0) + Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0) + Fe(HS)3- 1.767e-25 1.578e-25 -24.753 -24.802 -0.049 (0) Fe(3) 3.263e-14 Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.645e-15 2.373e-15 -14.578 -14.625 -0.047 (0) - Fe(OH)2+ 2.522e-15 2.262e-15 -14.598 -14.645 -0.047 (0) - FeOH+2 1.123e-19 7.232e-20 -18.950 -19.141 -0.191 (0) - FeSO4+ 2.086e-24 1.869e-24 -23.681 -23.728 -0.048 (0) - Fe+3 2.863e-25 1.186e-25 -24.543 -24.926 -0.383 (0) - Fe(SO4)2- 6.581e-26 5.879e-26 -25.182 -25.231 -0.049 (0) - FeCl+2 1.239e-26 7.979e-27 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.867e-29 7.943e-29 -28.052 -28.100 -0.048 (0) - FeHSO4+2 8.314e-32 5.296e-32 -31.080 -31.276 -0.196 (0) - FeCl3 1.765e-32 1.770e-32 -31.753 -31.752 0.001 (0) - Fe2(OH)2+4 8.548e-37 1.408e-37 -36.068 -36.851 -0.783 (0) + Fe(OH)4- 2.645e-15 2.372e-15 -14.578 -14.625 -0.047 (0) + Fe(OH)2+ 2.523e-15 2.263e-15 -14.598 -14.645 -0.047 (0) + FeOH+2 1.123e-19 7.234e-20 -18.950 -19.141 -0.191 (0) + FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0) + Fe+3 2.864e-25 1.186e-25 -24.543 -24.926 -0.383 (0) + Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0) + FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0) + FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0) + FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0) + FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0) + Fe2(OH)2+4 8.552e-37 1.408e-37 -36.068 -36.851 -0.783 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -47.953 -49.177 -1.224 (0) H(0) 1.322e-11 - H2 6.612e-12 6.630e-12 -11.180 -11.178 0.001 28.61 + H2 6.611e-12 6.630e-12 -11.180 -11.178 0.001 28.61 Na 2.500e-03 - Na+ 2.481e-03 2.220e-03 -2.605 -2.654 -0.048 -1.13 - NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 27.41 - NaHCO3 1.019e-06 1.022e-06 -5.992 -5.990 0.001 29.13 - NaCO3- 9.404e-08 8.435e-08 -7.027 -7.074 -0.047 -2.74 + Na+ 2.480e-03 2.219e-03 -2.606 -2.654 -0.048 -1.30 + NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64 + NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41 + NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56 + NaOH 2.116e-19 2.122e-19 -18.674 -18.673 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -70.024 -70.023 0.001 30.40 -S(-2) 6.355e-10 - HS- 5.872e-10 5.233e-10 -9.231 -9.281 -0.050 20.68 - H2S 4.828e-11 4.842e-11 -10.316 -10.315 0.001 37.16 - S-2 9.273e-15 5.972e-15 -14.033 -14.224 -0.191 (0) - Fe(HS)2 2.763e-18 2.770e-18 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-25 1.579e-25 -24.753 -24.802 -0.049 (0) +S(-2) 6.354e-10 + HS- 5.871e-10 5.232e-10 -9.231 -9.281 -0.050 20.68 + H2S 4.828e-11 4.841e-11 -10.316 -10.315 0.001 37.16 + S-2 9.271e-15 5.971e-15 -14.033 -14.224 -0.191 (0) + Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0) + Fe(HS)3- 1.767e-25 1.578e-25 -24.753 -24.802 -0.049 (0) S(6) 2.667e-03 - SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 13.45 - CaSO4 4.138e-04 4.150e-04 -3.383 -3.382 0.001 7.50 - NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 27.41 - FeSO4 2.894e-09 2.903e-09 -8.538 -8.537 0.001 (0) - HSO4- 1.654e-09 1.479e-09 -8.781 -8.830 -0.049 35.24 - CaHSO4+ 3.231e-11 2.887e-11 -10.491 -10.540 -0.049 (0) - FeHSO4+ 2.260e-16 2.019e-16 -15.646 -15.695 -0.049 (0) - FeSO4+ 2.086e-24 1.869e-24 -23.681 -23.728 -0.048 (0) - Fe(SO4)2- 6.581e-26 5.879e-26 -25.182 -25.231 -0.049 (0) - FeHSO4+2 8.314e-32 5.296e-32 -31.080 -31.276 -0.196 (0) + SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.31 + CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50 + NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64 + FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0) + HSO4- 1.656e-09 1.479e-09 -8.781 -8.830 -0.049 40.35 + CaHSO4+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0) + FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0) + FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0) + Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0) + FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -1.39 -5.63 -4.24 CaSO4 + Anhydrite -1.35 -5.63 -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) -9.84 -12.68 -2.84 CH4 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.34 -9.25 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O H2(g) -8.08 -11.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.26 -17.26 -7.99 H2S - Halite -6.89 -5.31 1.58 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 -8.58 -10.79 -2.21 FeSO4:7H2O @@ -645,20 +647,20 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.104e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.560e-03 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.103e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.561e-03 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.558e-04 4.558e-04 - Ca 5.560e-03 5.560e-03 + C 4.580e-04 4.580e-04 + Ca 5.561e-03 5.561e-03 Cl 5.000e-03 5.000e-03 - Fe 3.545e-08 3.545e-08 + Fe 3.546e-08 3.546e-08 Na 5.000e-03 5.000e-03 S 5.333e-03 5.333e-03 @@ -666,18 +668,18 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 pH = 7.877 Charge balance pe = -3.807 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1545 + Specific Conductance (uS/cm, 25 oC) = 1546 Density (g/cm3) = 0.99801 Volume (L) = 1.00339 Activity of water = 1.000 Ionic strength = 2.255e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.537e-04 - Total CO2 (mol/kg) = 4.558e-04 + Total alkalinity (eq/kg) = 4.558e-04 + Total CO2 (mol/kg) = 4.580e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110098e+02 Total O = 5.552736e+01 @@ -686,92 +688,93 @@ 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- 8.767e-07 7.543e-07 -6.057 -6.122 -0.065 -3.93 + OH- 8.853e-07 7.617e-07 -6.053 -6.118 -0.065 -3.97 H+ 1.501e-08 1.328e-08 -7.824 -7.877 -0.053 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.413e-14 - CH4 7.413e-14 7.452e-14 -13.130 -13.128 0.002 32.22 -C(4) 4.558e-04 - HCO3- 4.217e-04 3.669e-04 -3.375 -3.435 -0.060 24.75 - CaHCO3+ 1.371e-05 1.197e-05 -4.863 -4.922 -0.059 9.79 +C(-4) 7.412e-14 + CH4 7.412e-14 7.451e-14 -13.130 -13.128 0.002 32.22 +C(4) 4.580e-04 + HCO3- 4.217e-04 3.668e-04 -3.375 -3.436 -0.060 24.78 + CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76 CO2 1.090e-05 1.096e-05 -4.962 -4.960 0.002 30.26 CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - CO3-2 2.261e-06 1.295e-06 -5.646 -5.888 -0.242 -3.53 - NaHCO3 1.562e-06 1.570e-06 -5.806 -5.804 0.002 29.13 - NaCO3- 1.187e-07 1.032e-07 -6.926 -6.986 -0.060 -2.65 - FeHCO3+ 6.679e-10 5.775e-10 -9.175 -9.238 -0.063 (0) + NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41 + CO3-2 2.261e-06 1.295e-06 -5.646 -5.888 -0.242 -3.89 + NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49 + FeHCO3+ 6.680e-10 5.776e-10 -9.175 -9.238 -0.063 (0) FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0) -Ca 5.560e-03 - Ca+2 4.465e-03 2.557e-03 -2.350 -2.592 -0.242 -17.15 - CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - CaHCO3+ 1.371e-05 1.197e-05 -4.863 -4.922 -0.059 9.79 +Ca 5.561e-03 + Ca+2 4.466e-03 2.558e-03 -2.350 -2.592 -0.242 -17.79 + CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76 CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.660e-08 3.194e-08 -7.437 -7.496 -0.059 (0) - CaHSO4+ 1.092e-10 9.446e-11 -9.962 -10.025 -0.063 (0) + CaOH+ 3.694e-08 3.194e-08 -7.432 -7.496 -0.063 (0) + CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0) Cl 5.000e-03 - Cl- 5.000e-03 4.305e-03 -2.301 -2.366 -0.065 18.18 - FeCl+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) - FeCl+2 5.368e-26 3.049e-26 -25.270 -25.516 -0.246 (0) - FeCl2+ 6.754e-28 5.863e-28 -27.170 -27.232 -0.061 (0) - FeCl3 2.511e-31 2.524e-31 -30.600 -30.598 0.002 (0) -Fe(2) 3.545e-08 - Fe+2 2.713e-08 1.574e-08 -7.567 -7.803 -0.236 -21.71 - FeSO4 6.626e-09 6.661e-09 -8.179 -8.176 0.002 (0) - FeHCO3+ 6.679e-10 5.775e-10 -9.175 -9.238 -0.063 (0) + Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 + FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0) + FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0) + FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0) + FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0) +Fe(2) 3.546e-08 + Fe+2 2.713e-08 1.575e-08 -7.566 -7.803 -0.236 -21.79 + FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0) + FeHCO3+ 6.680e-10 5.776e-10 -9.175 -9.238 -0.063 (0) FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0) FeOH+ 4.316e-10 3.747e-10 -9.365 -9.426 -0.061 (0) - FeCl+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) + FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0) Fe(OH)2 2.388e-13 2.400e-13 -12.622 -12.620 0.002 (0) - Fe(OH)3- 7.731e-16 6.712e-16 -15.112 -15.173 -0.061 (0) - FeHSO4+ 6.725e-16 5.815e-16 -15.172 -15.235 -0.063 (0) + Fe(OH)3- 7.730e-16 6.711e-16 -15.112 -15.173 -0.061 (0) + FeHSO4+ 6.727e-16 5.816e-16 -15.172 -15.235 -0.063 (0) Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-25 9.134e-26 -24.976 -25.039 -0.063 (0) + Fe(HS)3- 1.056e-25 9.133e-26 -24.976 -25.039 -0.063 (0) Fe(3) 3.283e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) Fe(OH)2+ 3.264e-15 2.840e-15 -14.486 -14.547 -0.060 (0) Fe(OH)4- 2.172e-15 1.890e-15 -14.663 -14.724 -0.060 (0) - FeOH+2 2.006e-19 1.139e-19 -18.698 -18.943 -0.246 (0) - FeSO4+ 7.047e-24 6.117e-24 -23.152 -23.213 -0.061 (0) - Fe+3 7.038e-25 2.345e-25 -24.153 -24.630 -0.477 (0) - Fe(SO4)2- 3.682e-25 3.184e-25 -24.434 -24.497 -0.063 (0) - FeCl+2 5.368e-26 3.049e-26 -25.270 -25.516 -0.246 (0) - FeCl2+ 6.754e-28 5.863e-28 -27.170 -27.232 -0.061 (0) - FeHSO4+2 3.892e-31 2.176e-31 -30.410 -30.662 -0.253 (0) - FeCl3 2.511e-31 2.524e-31 -30.600 -30.598 0.002 (0) - Fe2(OH)2+4 3.577e-36 3.494e-37 -35.446 -36.457 -1.010 (0) + FeOH+2 2.007e-19 1.140e-19 -18.697 -18.943 -0.246 (0) + FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0) + Fe+3 7.040e-25 2.345e-25 -24.152 -24.630 -0.477 (0) + Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0) + FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0) + FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0) + FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0) + FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0) + Fe2(OH)2+4 3.579e-36 3.496e-37 -35.446 -36.456 -1.010 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -47.105 -48.683 -1.578 (0) -H(0) 1.022e-11 - H2 5.108e-12 5.134e-12 -11.292 -11.290 0.002 28.61 +H(0) 1.021e-11 + H2 5.107e-12 5.134e-12 -11.292 -11.290 0.002 28.61 Na 5.000e-03 - Na+ 4.940e-03 4.280e-03 -2.306 -2.369 -0.062 -1.09 - NaSO4- 5.866e-05 5.104e-05 -4.232 -4.292 -0.060 27.49 - NaHCO3 1.562e-06 1.570e-06 -5.806 -5.804 0.002 29.13 - NaCO3- 1.187e-07 1.032e-07 -6.926 -6.986 -0.060 -2.65 + Na+ 4.938e-03 4.282e-03 -2.306 -2.368 -0.062 -1.26 + NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77 + NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41 + NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49 + NaOH 3.244e-19 3.261e-19 -18.489 -18.487 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.803 -69.801 0.002 30.40 -S(-2) 4.997e-10 - HS- 4.545e-10 3.910e-10 -9.342 -9.408 -0.065 20.71 +S(-2) 4.996e-10 + HS- 4.544e-10 3.910e-10 -9.343 -9.408 -0.065 20.71 H2S 4.517e-11 4.541e-11 -10.345 -10.343 0.002 37.16 - S-2 6.261e-15 3.556e-15 -14.203 -14.449 -0.246 (0) + S-2 6.260e-15 3.555e-15 -14.203 -14.449 -0.246 (0) Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-25 9.134e-26 -24.976 -25.039 -0.063 (0) + Fe(HS)3- 1.056e-25 9.133e-26 -24.976 -25.039 -0.063 (0) S(6) 5.333e-03 - SO4-2 4.198e-03 2.379e-03 -2.377 -2.624 -0.247 13.49 - CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 - NaSO4- 5.866e-05 5.104e-05 -4.232 -4.292 -0.060 27.49 - FeSO4 6.626e-09 6.661e-09 -8.179 -8.176 0.002 (0) - HSO4- 3.549e-09 3.072e-09 -8.450 -8.513 -0.063 35.28 - CaHSO4+ 1.092e-10 9.446e-11 -9.962 -10.025 -0.063 (0) - FeHSO4+ 6.725e-16 5.815e-16 -15.172 -15.235 -0.063 (0) - FeSO4+ 7.047e-24 6.117e-24 -23.152 -23.213 -0.061 (0) - Fe(SO4)2- 3.682e-25 3.184e-25 -24.434 -24.497 -0.063 (0) - FeHSO4+2 3.892e-31 2.176e-31 -30.410 -30.662 -0.253 (0) + SO4-2 4.198e-03 2.379e-03 -2.377 -2.624 -0.247 14.46 + CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77 + FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0) + HSO4- 3.553e-09 3.073e-09 -8.449 -8.512 -0.063 40.39 + CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0) + FeHSO4+ 6.727e-16 5.816e-16 -15.172 -15.235 -0.063 (0) + FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0) + Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0) + FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.97 -5.22 -4.24 CaSO4 + Anhydrite -0.94 -5.22 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.28 -13.13 -2.84 CH4 @@ -783,12 +786,12 @@ S(6) 5.333e-03 H2(g) -8.19 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.29 -17.28 -7.99 H2S - Halite -6.32 -4.73 1.58 NaCl + Halite -6.30 -4.73 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.69 -9.33 -4.65 FeS Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O O2(g) -66.91 -69.80 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.80 -13.69 -10.89 FeCO3 Sulfur -7.09 -2.20 4.88 S @@ -822,18 +825,18 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.002e+01 1.582e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.552e-04 3.551e-04 + C 3.596e-04 3.595e-04 Ca 1.618e-02 1.618e-02 Cl 1.500e-02 1.500e-02 - Fe 8.320e-08 8.319e-08 + Fe 8.321e-08 8.320e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 @@ -841,87 +844,88 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 pH = 7.721 Charge balance pe = -3.568 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3926 + Specific Conductance (uS/cm, 25 oC) = 3928 Density (g/cm3) = 0.99985 Volume (L) = 1.00420 Activity of water = 0.999 Ionic strength = 6.087e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 3.521e-04 - Total CO2 (mol/kg) = 3.552e-04 + Total alkalinity (eq/kg) = 3.564e-04 + Total CO2 (mol/kg) = 3.596e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.158e-10 + Electrical balance (eq) = -1.391e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 27 Total H = 1.110044e+02 - Total O = 5.556710e+01 + Total O = 5.556711e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.603e-07 5.269e-07 -6.180 -6.278 -0.098 -3.78 - H+ 2.247e-08 1.900e-08 -7.648 -7.721 -0.073 0.00 + OH- 6.668e-07 5.320e-07 -6.176 -6.274 -0.098 -3.84 + H+ 2.247e-08 1.901e-08 -7.648 -7.721 -0.073 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.591e-14 - CH4 1.591e-14 1.613e-14 -13.798 -13.792 0.006 32.22 -C(4) 3.552e-04 - HCO3- 3.135e-04 2.563e-04 -3.504 -3.591 -0.088 24.92 - CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.88 +C(-4) 1.590e-14 + CH4 1.590e-14 1.613e-14 -13.798 -13.792 0.006 32.22 +C(4) 3.596e-04 + HCO3- 3.134e-04 2.562e-04 -3.504 -3.591 -0.088 25.02 + CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81 CO2 1.081e-05 1.096e-05 -4.966 -4.960 0.006 30.26 + NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41 CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - NaHCO3 3.004e-06 3.047e-06 -5.522 -5.516 0.006 29.13 - CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -3.14 - NaCO3- 1.713e-07 1.400e-07 -6.766 -6.854 -0.088 -2.36 + CO3-2 1.416e-06 6.323e-07 -5.849 -6.199 -0.350 -3.47 + NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31 FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0) FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0) Ca 1.618e-02 - Ca+2 1.168e-02 5.238e-03 -1.933 -2.281 -0.348 -16.98 + Ca+2 1.168e-02 5.239e-03 -1.933 -2.281 -0.348 -17.57 CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50 - CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.88 + CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81 CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.554e-08 4.570e-08 -7.255 -7.340 -0.085 (0) - CaHSO4+ 6.998e-10 5.667e-10 -9.155 -9.247 -0.092 (0) + CaOH+ 5.644e-08 4.571e-08 -7.248 -7.340 -0.092 (0) + CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0) Cl 1.500e-02 - Cl- 1.500e-02 1.200e-02 -1.824 -1.921 -0.097 18.26 - FeCl+ 5.448e-10 4.412e-10 -9.264 -9.355 -0.092 (0) - FeCl+2 5.683e-25 2.491e-25 -24.245 -24.604 -0.358 (0) - FeCl2+ 1.640e-26 1.335e-26 -25.785 -25.875 -0.090 (0) - FeCl3 1.579e-29 1.601e-29 -28.802 -28.796 0.006 (0) -Fe(2) 8.320e-08 - Fe+2 5.811e-08 2.665e-08 -7.236 -7.574 -0.339 -21.35 - FeSO4 2.275e-08 2.308e-08 -7.643 -7.637 0.006 (0) + Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 + FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0) + FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0) + FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0) + FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0) +Fe(2) 8.321e-08 + Fe+2 5.812e-08 2.665e-08 -7.236 -7.574 -0.339 -21.57 + FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0) FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0) - FeCl+ 5.448e-10 4.412e-10 -9.264 -9.355 -0.092 (0) + FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0) FeOH+ 5.444e-10 4.430e-10 -9.264 -9.354 -0.090 (0) FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0) Fe(OH)2 1.954e-13 1.982e-13 -12.709 -12.703 0.006 (0) FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0) Fe(OH)3- 4.757e-16 3.871e-16 -15.323 -15.412 -0.090 (0) Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.882e-26 3.953e-26 -25.311 -25.403 -0.092 (0) + Fe(HS)3- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0) Fe(3) 3.372e-14 Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.970e-15 4.063e-15 -14.304 -14.391 -0.088 (0) + Fe(OH)2+ 4.971e-15 4.063e-15 -14.304 -14.391 -0.088 (0) Fe(OH)4- 1.614e-15 1.319e-15 -14.792 -14.880 -0.088 (0) - FeOH+2 5.325e-19 2.334e-19 -18.274 -18.632 -0.358 (0) - FeSO4+ 4.513e-23 3.672e-23 -22.346 -22.435 -0.090 (0) - Fe(SO4)2- 4.831e-24 3.912e-24 -23.316 -23.408 -0.092 (0) - Fe+3 3.106e-24 6.877e-25 -23.508 -24.163 -0.655 (0) - FeCl+2 5.683e-25 2.491e-25 -24.245 -24.604 -0.358 (0) - FeCl2+ 1.640e-26 1.335e-26 -25.785 -25.875 -0.090 (0) - FeCl3 1.579e-29 1.601e-29 -28.802 -28.796 0.006 (0) - FeHSO4+2 4.345e-30 1.869e-30 -29.362 -29.728 -0.366 (0) - Fe2(OH)2+4 4.286e-35 1.466e-36 -34.368 -35.834 -1.466 (0) + FeOH+2 5.326e-19 2.334e-19 -18.274 -18.632 -0.358 (0) + FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0) + Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0) + Fe+3 3.107e-24 6.878e-25 -23.508 -24.163 -0.655 (0) + FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0) + FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0) + FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0) + FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0) + Fe2(OH)2+4 4.288e-35 1.467e-36 -34.368 -35.834 -1.466 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -45.614 -47.905 -2.290 (0) H(0) 6.904e-12 H2 3.452e-12 3.501e-12 -11.462 -11.456 0.006 28.61 Na 1.500e-02 - Na+ 1.464e-02 1.189e-02 -1.834 -1.925 -0.090 -1.01 - NaSO4- 3.550e-04 2.902e-04 -3.450 -3.537 -0.088 27.76 - NaHCO3 3.004e-06 3.047e-06 -5.522 -5.516 0.006 29.13 - NaCO3- 1.713e-07 1.400e-07 -6.766 -6.854 -0.088 -2.36 + Na+ 1.464e-02 1.191e-02 -1.835 -1.924 -0.090 -1.16 + NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16 + NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41 + NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31 + NaOH 6.248e-19 6.337e-19 -18.204 -18.198 0.006 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.475 -69.469 0.006 30.40 S(-2) 3.517e-10 @@ -929,41 +933,41 @@ S(-2) 3.517e-10 H2S 4.066e-11 4.124e-11 -10.391 -10.385 0.006 37.16 S-2 3.598e-15 1.577e-15 -14.444 -14.802 -0.358 (0) Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.882e-26 3.953e-26 -25.311 -25.403 -0.092 (0) + Fe(HS)3- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0) S(6) 1.600e-02 - SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 13.57 + SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 14.82 CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50 - NaSO4- 3.550e-04 2.902e-04 -3.450 -3.537 -0.088 27.76 - FeSO4 2.275e-08 2.308e-08 -7.643 -7.637 0.006 (0) - HSO4- 1.113e-08 8.998e-09 -7.954 -8.046 -0.092 35.37 - CaHSO4+ 6.998e-10 5.667e-10 -9.155 -9.247 -0.092 (0) + NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16 + FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0) + HSO4- 1.111e-08 8.998e-09 -7.954 -8.046 -0.092 40.47 + CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0) FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0) - FeSO4+ 4.513e-23 3.672e-23 -22.346 -22.435 -0.090 (0) - Fe(SO4)2- 4.831e-24 3.912e-24 -23.316 -23.408 -0.092 (0) - FeHSO4+2 4.345e-30 1.869e-30 -29.362 -29.728 -0.366 (0) + FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0) + Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0) + FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.35 -4.59 -4.24 CaSO4 + Anhydrite -0.32 -4.59 -4.28 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -10.95 -13.79 -2.84 CH4 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O H2(g) -8.35 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.33 -17.33 -7.99 H2S - Halite -5.43 -3.85 1.58 NaCl + Halite -5.41 -3.84 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 O2(g) -66.58 -69.47 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.88 -13.77 -10.89 FeCO3 Sulfur -6.96 -2.08 4.88 S @@ -995,135 +999,136 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.649e-02 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.648e-02 +Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.685e-02 Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum -0.00 -4.58 -4.58 0.000e+00 9.551e-03 9.551e-03 +Gypsum -0.00 -4.58 -4.58 0.000e+00 9.552e-03 9.552e-03 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.579e-04 3.577e-04 - Ca 1.730e-02 1.729e-02 + C 3.650e-04 3.648e-04 + Ca 1.730e-02 1.730e-02 Cl 2.501e-02 2.500e-02 - Fe 8.878e-08 8.874e-08 + Fe 8.880e-08 8.876e-08 Na 2.501e-02 2.500e-02 - S 1.712e-02 1.712e-02 + S 1.712e-02 1.711e-02 ----------------------------Description of solution---------------------------- pH = 7.715 Charge balance pe = -3.561 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 5117 + Specific Conductance (uS/cm, 25 oC) = 5121 Density (g/cm3) = 1.00041 Volume (L) = 1.00405 Activity of water = 0.999 - Ionic strength = 7.439e-02 + Ionic strength = 7.438e-02 Mass of water (kg) = 9.995e-01 - Total alkalinity (eq/kg) = 3.550e-04 - Total CO2 (mol/kg) = 3.579e-04 + Total alkalinity (eq/kg) = 3.619e-04 + Total CO2 (mol/kg) = 3.650e-04 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.685e-10 + Electrical balance (eq) = -1.190e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 27 Total H = 1.109609e+02 - Total O = 5.554980e+01 + Total O = 5.554981e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.632e-07 5.197e-07 -6.178 -6.284 -0.106 -3.73 - H+ 2.299e-08 1.926e-08 -7.638 -7.715 -0.077 0.00 + OH- 6.697e-07 5.248e-07 -6.174 -6.280 -0.106 -3.80 + H+ 2.300e-08 1.926e-08 -7.638 -7.715 -0.077 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 C(-4) 1.532e-14 CH4 1.532e-14 1.559e-14 -13.815 -13.807 0.007 32.22 -C(4) 3.579e-04 - HCO3- 3.137e-04 2.528e-04 -3.504 -3.597 -0.094 24.98 - CaHCO3+ 2.137e-05 1.736e-05 -4.670 -4.761 -0.090 9.90 +C(4) 3.650e-04 + HCO3- 3.136e-04 2.528e-04 -3.504 -3.597 -0.094 25.09 + CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82 + NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41 CO2 1.077e-05 1.096e-05 -4.968 -4.960 0.007 30.26 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 4.854e-06 4.938e-06 -5.314 -5.306 0.007 29.13 - CO3-2 1.460e-06 6.156e-07 -5.836 -6.211 -0.375 -3.04 - NaCO3- 2.778e-07 2.239e-07 -6.556 -6.650 -0.094 -2.27 + CO3-2 1.459e-06 6.154e-07 -5.836 -6.211 -0.375 -3.35 + NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25 FeHCO3+ 8.635e-10 6.892e-10 -9.064 -9.162 -0.098 (0) FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0) Ca 1.730e-02 - Ca+2 1.267e-02 5.382e-03 -1.897 -2.269 -0.372 -16.94 + Ca+2 1.268e-02 5.383e-03 -1.897 -2.269 -0.372 -17.52 CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 - CaHCO3+ 2.137e-05 1.736e-05 -4.670 -4.761 -0.090 9.90 + CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82 CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.704e-08 4.631e-08 -7.244 -7.334 -0.090 (0) - CaHSO4+ 7.423e-10 5.924e-10 -9.129 -9.227 -0.098 (0) + CaOH+ 5.803e-08 4.632e-08 -7.236 -7.334 -0.098 (0) + CaHSO4+ 7.423e-10 5.925e-10 -9.129 -9.227 -0.098 (0) Cl 2.501e-02 - Cl- 2.501e-02 1.965e-02 -1.602 -1.707 -0.105 18.29 - FeCl+ 9.266e-10 7.395e-10 -9.033 -9.131 -0.098 (0) - FeCl+2 1.030e-24 4.250e-25 -23.987 -24.372 -0.384 (0) - FeCl2+ 4.654e-26 3.730e-26 -25.332 -25.428 -0.096 (0) - FeCl3 7.206e-29 7.330e-29 -28.142 -28.135 0.007 (0) -Fe(2) 8.878e-08 - Fe+2 6.273e-08 2.726e-08 -7.203 -7.564 -0.362 -21.25 + Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 + FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0) + FeCl+2 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0) + FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0) + FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0) +Fe(2) 8.880e-08 + Fe+2 6.274e-08 2.727e-08 -7.202 -7.564 -0.362 -21.52 FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0) - FeCl+ 9.266e-10 7.395e-10 -9.033 -9.131 -0.098 (0) + FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0) FeHCO3+ 8.635e-10 6.892e-10 -9.064 -9.162 -0.098 (0) - FeOH+ 5.578e-10 4.471e-10 -9.254 -9.350 -0.096 (0) + FeOH+ 5.578e-10 4.471e-10 -9.253 -9.350 -0.096 (0) FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0) Fe(OH)2 1.940e-13 1.973e-13 -12.712 -12.705 0.007 (0) FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0) - Fe(OH)3- 4.743e-16 3.802e-16 -15.324 -15.420 -0.096 (0) + Fe(OH)3- 4.743e-16 3.801e-16 -15.324 -15.420 -0.096 (0) Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.833e-26 3.857e-26 -25.316 -25.414 -0.098 (0) + Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0) Fe(3) 3.376e-14 Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.109e-15 4.117e-15 -14.292 -14.385 -0.094 (0) + Fe(OH)2+ 5.110e-15 4.118e-15 -14.292 -14.385 -0.094 (0) Fe(OH)4- 1.614e-15 1.301e-15 -14.792 -14.886 -0.094 (0) - FeOH+2 5.809e-19 2.398e-19 -18.236 -18.620 -0.384 (0) - FeSO4+ 4.791e-23 3.840e-23 -22.320 -22.416 -0.096 (0) + FeOH+2 5.810e-19 2.398e-19 -18.236 -18.620 -0.384 (0) + FeSO4+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0) Fe(SO4)2- 5.148e-24 4.109e-24 -23.288 -23.386 -0.098 (0) - Fe+3 3.533e-24 7.162e-25 -23.452 -24.145 -0.693 (0) - FeCl+2 1.030e-24 4.250e-25 -23.987 -24.372 -0.384 (0) - FeCl2+ 4.654e-26 3.730e-26 -25.332 -25.428 -0.096 (0) - FeCl3 7.206e-29 7.330e-29 -28.142 -28.135 0.007 (0) - FeHSO4+2 4.880e-30 1.980e-30 -29.312 -29.703 -0.392 (0) - Fe2(OH)2+4 5.705e-35 1.547e-36 -34.244 -35.810 -1.567 (0) + Fe+3 3.534e-24 7.164e-25 -23.452 -24.145 -0.693 (0) + FeCl+2 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0) + FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0) + FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0) + FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0) + Fe2(OH)2+4 5.706e-35 1.548e-36 -34.244 -35.810 -1.567 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -45.428 -47.876 -2.448 (0) H(0) 6.823e-12 H2 3.412e-12 3.471e-12 -11.467 -11.460 0.007 28.61 Na 2.501e-02 - Na+ 2.441e-02 1.953e-02 -1.612 -1.709 -0.097 -0.99 - NaSO4- 5.941e-04 4.788e-04 -3.226 -3.320 -0.094 27.85 - NaHCO3 4.854e-06 4.938e-06 -5.314 -5.306 0.007 29.13 - NaCO3- 2.778e-07 2.239e-07 -6.556 -6.650 -0.094 -2.27 + Na+ 2.440e-02 1.957e-02 -1.613 -1.708 -0.096 -1.14 + NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27 + NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41 + NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25 + NaOH 1.010e-18 1.027e-18 -17.996 -17.988 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.469 -69.462 0.007 30.40 -S(-2) 3.522e-10 +S(-2) 3.521e-10 HS- 3.117e-10 2.443e-10 -9.506 -9.612 -0.106 20.83 H2S 4.043e-11 4.113e-11 -10.393 -10.386 0.007 37.16 - S-2 3.712e-15 1.532e-15 -14.430 -14.815 -0.384 (0) + S-2 3.711e-15 1.532e-15 -14.431 -14.815 -0.384 (0) Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.833e-26 3.857e-26 -25.316 -25.414 -0.098 (0) + Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0) S(6) 1.712e-02 - SO4-2 1.193e-02 4.891e-03 -1.923 -2.311 -0.387 13.58 + SO4-2 1.193e-02 4.890e-03 -1.923 -2.311 -0.387 14.92 CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50 - NaSO4- 5.941e-04 4.788e-04 -3.226 -3.320 -0.094 27.85 + NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27 FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0) - HSO4- 1.150e-08 9.157e-09 -7.939 -8.038 -0.099 35.39 - CaHSO4+ 7.423e-10 5.924e-10 -9.129 -9.227 -0.098 (0) + HSO4- 1.147e-08 9.156e-09 -7.940 -8.038 -0.098 40.50 + CaHSO4+ 7.423e-10 5.925e-10 -9.129 -9.227 -0.098 (0) FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0) - FeSO4+ 4.791e-23 3.840e-23 -22.320 -22.416 -0.096 (0) + FeSO4+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0) Fe(SO4)2- 5.148e-24 4.109e-24 -23.288 -23.386 -0.098 (0) - FeHSO4+2 4.880e-30 1.980e-30 -29.312 -29.703 -0.392 (0) + FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Anhydrite -0.34 -4.58 -4.24 CaSO4 + 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) -10.96 -13.81 -2.84 CH4 CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 @@ -1133,7 +1138,7 @@ S(6) 1.712e-02 H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.34 -17.33 -7.99 H2S - Halite -5.00 -3.42 1.58 NaCl + Halite -4.98 -3.41 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.81 -9.46 -4.65 FeS Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O diff --git a/ex5.sel b/ex5.sel index f794be56..9c9b479e 100644 --- a/ex5.sel +++ b/ex5.sel @@ -1,8 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+00 1.0000e+01 -3.1345e-08 1.0000e+01 1.0441e-08 9.9995e+00 -4.9642e-04 9.9995e+00 -4.9025e-04 0.0000e+00 0.0000e+00 -6.1259 - 1 react 1 -99 0 2 8.16568 -4.2798 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2992e-04 1.0000e+01 1.3929e-04 0.0000e+00 0.0000e+00 -2.0135 - 1 react 1 -99 0 3 7.97541 -3.96118 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9385e-03 1.0002e+01 2.3937e-03 0.0000e+00 0.0000e+00 -1.0512 - 1 react 1 -99 0 4 7.87673 -3.80697 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5601e-03 1.0005e+01 5.1044e-03 0.0000e+00 0.0000e+00 -0.6352 - 1 react 1 -99 0 5 7.72116 -3.56824 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6176e-02 1.0016e+01 1.5821e-02 0.0000e+00 0.0000e+00 -0.0132 - 1 react 1 -99 0 6 7.71539 -3.56058 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6844e-02 1.0026e+01 2.6486e-02 9.5508e-03 9.5508e-03 0.0000 + 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+00 1.0000e+01 -3.1345e-08 1.0000e+01 1.0441e-08 9.9995e+00 -4.9642e-04 9.9995e+00 -4.9023e-04 0.0000e+00 0.0000e+00 -6.1259 + 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.3011e-04 1.0000e+01 1.3908e-04 0.0000e+00 0.0000e+00 -2.0134 + 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9392e-03 1.0002e+01 2.3930e-03 0.0000e+00 0.0000e+00 -1.0511 + 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5612e-03 1.0005e+01 5.1032e-03 0.0000e+00 0.0000e+00 -0.6351 + 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6178e-02 1.0016e+01 1.5819e-02 0.0000e+00 0.0000e+00 -0.0132 + 1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6847e-02 1.0026e+01 2.6483e-02 9.5521e-03 9.5521e-03 -0.0000 diff --git a/ex6.out b/ex6.out index 290abcc6..5bf9087c 100644 --- a/ex6.out +++ b/ex6.out @@ -66,19 +66,19 @@ Initial solution 1. PURE WATER ----------------------------Description of solution---------------------------- - pH = 7.000 Charge balance + pH = 6.997 Charge balance pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.001e-07 + Ionic strength = 1.006e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.310e-18 + Total alkalinity (eq/kg) = 3.040e-17 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.310e-18 + Electrical balance (eq) = -3.040e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 2 Total H = 1.110124e+02 @@ -89,21 +89,21 @@ Initial solution 1. PURE WATER Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.001e-07 1.001e-07 -6.999 -7.000 -0.000 -4.11 - H+ 1.001e-07 1.001e-07 -6.999 -7.000 -0.000 0.00 + OH- 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 -4.14 + H+ 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -H(0) 1.419e-25 - H2 7.095e-26 7.095e-26 -25.149 -25.149 0.000 28.61 +H(0) 1.433e-25 + H2 7.166e-26 7.166e-26 -25.145 -25.145 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.082 -42.082 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.090 -42.090 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - H2(g) -22.05 -25.15 -3.10 H2 + H2(g) -22.04 -25.14 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.20 -42.09 -2.89 O2 ------------------ @@ -151,37 +151,37 @@ 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 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.670e-08 -K-feldspar -14.69 -13.81 0.88 0.000e+00 0 0.000e+00 -K-mica -10.68 2.29 12.97 0.000e+00 0 0.000e+00 -Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.658e-08 +K-feldspar -14.69 -13.82 0.88 0.000e+00 0 0.000e+00 +K-mica -10.69 2.28 12.97 0.000e+00 0 0.000e+00 +Kaolinite -3.81 1.90 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 2.670e-08 2.670e-08 - K 2.670e-08 2.670e-08 - Si 8.009e-08 8.009e-08 + Al 2.658e-08 2.658e-08 + K 2.658e-08 2.658e-08 + Si 7.974e-08 7.974e-08 ----------------------------Description of solution---------------------------- - pH = 7.006 Charge balance - pe = 10.389 Adjusted to redox equilibrium + pH = 7.004 Charge balance + pe = 10.368 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.263e-07 + Ionic strength = 1.267e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.068e-07 + Total alkalinity (eq/kg) = 1.063e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.493e-18 + Electrical balance (eq) = -3.065e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -190,25 +190,25 @@ Kaolinite -3.80 1.90 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.016e-07 1.016e-07 -6.993 -6.993 -0.000 -4.11 - H+ 9.870e-08 9.866e-08 -7.006 -7.006 -0.000 0.00 + OH- 1.021e-07 1.021e-07 -6.991 -6.991 -0.000 -4.14 + H+ 9.919e-08 9.915e-08 -7.004 -7.004 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 2.670e-08 - Al(OH)4- 2.454e-08 2.453e-08 -7.610 -7.610 -0.000 (0) +Al 2.658e-08 + Al(OH)4- 2.442e-08 2.441e-08 -7.612 -7.612 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.602e-10 8.599e-10 -9.065 -9.066 -0.000 (0) - AlOH+2 1.084e-11 1.082e-11 -10.965 -10.966 -0.001 -27.81 - Al+3 1.079e-13 1.075e-13 -12.967 -12.969 -0.002 -44.55 -H(0) 2.300e-38 - H2 1.150e-38 1.150e-38 -37.939 -37.939 0.000 28.61 -K 2.670e-08 - K+ 2.670e-08 2.668e-08 -7.574 -7.574 -0.000 8.90 -O(0) 6.304e-17 - O2 3.152e-17 3.152e-17 -16.501 -16.501 0.000 30.40 -Si 8.009e-08 - H4SiO4 7.997e-08 7.997e-08 -7.097 -7.097 0.000 52.08 - H3SiO4- 1.196e-10 1.195e-10 -9.922 -9.923 -0.000 27.94 - H2SiO4-2 8.253e-17 8.240e-17 -16.083 -16.084 -0.001 (0) + Al(OH)2+ 8.645e-10 8.641e-10 -9.063 -9.063 -0.000 (0) + AlOH+2 1.095e-11 1.093e-11 -10.961 -10.961 -0.001 -27.81 + Al+3 1.095e-13 1.091e-13 -12.960 -12.962 -0.002 -44.55 +H(0) 2.553e-38 + H2 1.276e-38 1.276e-38 -37.894 -37.894 0.000 28.61 +K 2.658e-08 + K+ 2.658e-08 2.657e-08 -7.575 -7.576 -0.000 8.98 +O(0) 5.119e-17 + O2 2.559e-17 2.559e-17 -16.592 -16.592 0.000 30.40 +Si 7.974e-08 + H4SiO4 7.962e-08 7.962e-08 -7.099 -7.099 0.000 52.08 + H3SiO4- 1.184e-10 1.184e-10 -9.926 -9.927 -0.000 27.94 + H2SiO4-2 8.136e-17 8.123e-17 -16.090 -16.090 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -216,13 +216,13 @@ Si 8.009e-08 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.84 -37.94 -3.10 H2 + 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 -14.69 -13.81 0.88 KAlSi3O8 - K-mica -10.68 2.29 12.97 KAl3Si3O10(OH)2 - Kaolinite -3.80 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -13.61 -16.50 -2.89 O2 + K-feldspar -14.69 -13.82 0.88 KAlSi3O8 + K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 + Kaolinite -3.81 1.90 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 Quartz -3.12 -7.10 -3.98 SiO2 SiO2(a) -4.39 -7.10 -2.71 SiO2 @@ -265,37 +265,37 @@ 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 1.782e-06 1.782e-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 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.179e-06 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.965e-07 3.965e-07 - K 2.179e-06 2.179e-06 - Si 6.536e-06 6.536e-06 + Al 3.935e-07 3.935e-07 + K 2.178e-06 2.178e-06 + Si 6.535e-06 6.535e-06 ----------------------------Description of solution---------------------------- - pH = 8.212 Charge balance - pe = 9.183 Adjusted to redox equilibrium + pH = 8.209 Charge balance + pe = 9.163 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 2.185e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.368e-06 + Total alkalinity (eq/kg) = 3.359e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.770e-18 + Electrical balance (eq) = -3.043e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -304,25 +304,25 @@ Kaolinite -0.00 5.71 5.71 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.636e-06 1.633e-06 -5.786 -5.787 -0.001 -4.11 - H+ 6.146e-09 6.136e-09 -8.211 -8.212 -0.001 0.00 + OH- 1.640e-06 1.637e-06 -5.785 -5.786 -0.001 -4.14 + H+ 6.193e-09 6.182e-09 -8.208 -8.209 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 3.965e-07 - Al(OH)4- 3.951e-07 3.944e-07 -6.403 -6.404 -0.001 (0) +Al 3.935e-07 + Al(OH)4- 3.921e-07 3.915e-07 -6.407 -6.407 -0.001 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.357e-11 5.347e-11 -10.271 -10.272 -0.001 (0) - AlOH+2 4.215e-14 4.186e-14 -13.375 -13.378 -0.003 -27.80 - Al+3 2.627e-17 2.586e-17 -16.581 -16.587 -0.007 -44.54 -H(0) 2.300e-38 - H2 1.150e-38 1.150e-38 -37.939 -37.939 0.000 28.61 -K 2.179e-06 - K+ 2.179e-06 2.175e-06 -5.662 -5.663 -0.001 8.90 -O(0) 6.304e-17 - O2 3.152e-17 3.152e-17 -16.501 -16.501 0.000 30.40 -Si 6.536e-06 + Al(OH)2+ 5.397e-11 5.388e-11 -10.268 -10.269 -0.001 (0) + AlOH+2 4.280e-14 4.250e-14 -13.369 -13.372 -0.003 -27.80 + Al+3 2.687e-17 2.645e-17 -16.571 -16.578 -0.007 -44.54 +H(0) 2.557e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +K 2.178e-06 + K+ 2.178e-06 2.175e-06 -5.662 -5.663 -0.001 8.98 +O(0) 5.099e-17 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 +Si 6.535e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 - H3SiO4- 1.536e-07 1.534e-07 -6.813 -6.814 -0.001 27.95 - H2SiO4-2 1.712e-12 1.700e-12 -11.766 -11.769 -0.003 (0) + H3SiO4- 1.525e-07 1.522e-07 -6.817 -6.818 -0.001 27.95 + H2SiO4-2 1.687e-12 1.675e-12 -11.773 -11.776 -0.003 (0) ------------------------------Saturation indices------------------------------- @@ -330,13 +330,13 @@ Si 6.536e-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 - H2(g) -34.84 -37.94 -3.10 H2 + 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 - O2(g) -13.61 -16.50 -2.89 O2 + 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 @@ -380,36 +380,36 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 -K-feldspar -2.55 -1.67 0.88 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 -2.002e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 9.720e-06 9.720e-06 + 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 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.846e-07 5.846e-07 - K 2.002e-05 2.002e-05 - Si 4.063e-05 4.063e-05 + Al 5.799e-07 5.799e-07 + K 2.010e-05 2.010e-05 + Si 4.078e-05 4.078e-05 ----------------------------Description of solution---------------------------- - pH = 9.109 Charge balance - pe = 8.286 Adjusted to redox equilibrium + pH = 9.107 Charge balance + pe = 8.265 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 4 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 2.003e-05 + Ionic strength = 2.010e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.178e-05 + Total alkalinity (eq/kg) = 2.184e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.439e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Electrical balance (eq) = 1.179e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550629e+01 @@ -418,41 +418,41 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.720e-06 9.720e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.294e-05 1.287e-05 -4.888 -4.890 -0.002 -4.11 - H+ 7.826e-10 7.785e-10 -9.106 -9.109 -0.002 0.00 + OH- 1.302e-05 1.295e-05 -4.885 -4.888 -0.002 -4.13 + H+ 7.856e-10 7.815e-10 -9.105 -9.107 -0.002 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.846e-07 - Al(OH)4- 5.843e-07 5.813e-07 -6.233 -6.236 -0.002 (0) - Al(OH)3 2.401e-10 2.401e-10 -9.620 -9.620 0.000 (0) - Al(OH)2+ 1.275e-12 1.269e-12 -11.894 -11.897 -0.002 (0) - AlOH+2 1.287e-16 1.260e-16 -15.890 -15.900 -0.009 -27.79 - Al+3 1.035e-20 9.878e-21 -19.985 -20.005 -0.020 -44.52 -H(0) 2.300e-38 - H2 1.150e-38 1.150e-38 -37.939 -37.939 0.000 28.61 -K 2.002e-05 - K+ 2.002e-05 1.992e-05 -4.698 -4.701 -0.002 8.91 -O(0) 6.303e-17 - O2 3.152e-17 3.152e-17 -16.501 -16.501 0.000 30.40 -Si 4.063e-05 - H4SiO4 3.413e-05 3.413e-05 -4.467 -4.467 0.000 52.08 - H3SiO4- 6.499e-06 6.465e-06 -5.187 -5.189 -0.002 27.95 - H2SiO4-2 5.767e-10 5.648e-10 -9.239 -9.248 -0.009 (0) +Al 5.799e-07 + Al(OH)4- 5.796e-07 5.766e-07 -6.237 -6.239 -0.002 (0) + Al(OH)3 2.391e-10 2.391e-10 -9.621 -9.621 0.000 (0) + 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 -27.79 + Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -44.52 +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) 5.098e-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 + H2SiO4-2 5.748e-10 5.629e-10 -9.240 -9.250 -0.009 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 - Chalcedony -0.92 -4.47 -3.55 SiO2 + Chalcedony -0.91 -4.46 -3.55 SiO2 Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -34.84 -37.94 -3.10 H2 + H2(g) -34.79 -37.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.55 -1.67 0.88 KAlSi3O8 + 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 - O2(g) -13.61 -16.50 -2.89 O2 - Quartz -0.49 -4.47 -3.98 SiO2 - SiO2(a) -1.76 -4.47 -2.71 SiO2 + 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 ------------------ @@ -496,21 +496,21 @@ 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 0.87 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 6.361e-05 6.361e-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------------------------------ Elements Molality Moles - Al 5.988e-08 5.988e-08 + Al 5.973e-08 5.973e-08 K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Si 3.819e-04 3.819e-04 ----------------------------Description of solution---------------------------- - pH = 9.389 Charge balance - pe = 8.005 Adjusted to redox equilibrium + pH = 9.388 Charge balance + pe = 7.984 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99707 Volume (L) = 1.00298 @@ -521,8 +521,8 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.265e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 1.289e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -532,25 +532,25 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.488e-05 2.455e-05 -4.604 -4.610 -0.006 -4.10 - H+ 4.134e-10 4.082e-10 -9.384 -9.389 -0.006 0.00 + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.988e-08 - Al(OH)4- 5.987e-08 5.909e-08 -7.223 -7.228 -0.006 (0) +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.591e-14 3.545e-14 -13.445 -13.450 -0.006 (0) - AlOH+2 1.945e-18 1.846e-18 -17.711 -17.734 -0.023 -27.77 - Al+3 8.513e-23 7.586e-23 -22.070 -22.120 -0.050 -44.46 -H(0) 2.300e-38 - H2 1.150e-38 1.150e-38 -37.939 -37.939 0.000 28.61 + 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 -27.77 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -44.46 +H(0) 2.553e-38 + H2 1.276e-38 1.277e-38 -37.894 -37.894 0.000 28.61 K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.91 -O(0) 6.301e-17 - O2 3.150e-17 3.151e-17 -16.502 -16.502 0.000 30.40 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 52.08 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 27.95 - H2SiO4-2 1.773e-08 1.683e-08 -7.751 -7.774 -0.023 (0) + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +O(0) 5.116e-17 + O2 2.558e-17 2.558e-17 -16.592 -16.592 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 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) ------------------------------Saturation indices------------------------------- @@ -559,12 +559,12 @@ Si 3.818e-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) -34.84 -37.94 -3.10 H2 + H2(g) -34.79 -37.89 -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 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -13.61 -16.50 -2.89 O2 + O2(g) -13.70 -16.59 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -605,35 +605,35 @@ 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 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.023e-06 -Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 +Gibbsite 0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.025e-06 +Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.489e-07 5.489e-07 - K 3.023e-06 3.023e-06 - Si 6.596e-06 6.596e-06 + Al 5.450e-07 5.450e-07 + K 3.025e-06 3.025e-06 + Si 6.594e-06 6.594e-06 ----------------------------Description of solution---------------------------- - pH = 8.354 Charge balance - pe = 9.041 Adjusted to redox equilibrium + pH = 8.351 Charge balance + pe = 9.021 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 3.028e-06 + Ionic strength = 3.029e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.670e-06 + Total alkalinity (eq/kg) = 4.660e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.711e-18 + Electrical balance (eq) = -4.602e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -642,25 +642,25 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.267e-06 2.263e-06 -5.644 -5.645 -0.001 -4.11 - H+ 4.438e-09 4.429e-09 -8.353 -8.354 -0.001 0.00 + OH- 2.274e-06 2.269e-06 -5.643 -5.644 -0.001 -4.14 + H+ 4.469e-09 4.460e-09 -8.350 -8.351 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.489e-07 - Al(OH)4- 5.475e-07 5.464e-07 -6.262 -6.262 -0.001 (0) +Al 5.450e-07 + Al(OH)4- 5.437e-07 5.426e-07 -6.265 -6.266 -0.001 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.868e-11 3.860e-11 -10.413 -10.413 -0.001 (0) - AlOH+2 2.199e-14 2.181e-14 -13.658 -13.661 -0.004 -27.80 - Al+3 9.906e-18 9.727e-18 -17.004 -17.012 -0.008 -44.54 -H(0) 2.300e-38 - H2 1.150e-38 1.150e-38 -37.939 -37.939 0.000 28.61 -K 3.023e-06 - K+ 3.023e-06 3.017e-06 -5.520 -5.520 -0.001 8.90 -O(0) 6.304e-17 - O2 3.152e-17 3.152e-17 -16.501 -16.501 0.000 30.40 -Si 6.596e-06 + Al(OH)2+ 3.895e-11 3.887e-11 -10.409 -10.410 -0.001 (0) + AlOH+2 2.230e-14 2.212e-14 -13.652 -13.655 -0.004 -27.80 + Al+3 1.012e-17 9.934e-18 -16.995 -17.003 -0.008 -44.54 +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) 5.099e-17 + O2 2.549e-17 2.549e-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- 2.129e-07 2.125e-07 -6.672 -6.673 -0.001 27.95 - H2SiO4-2 3.290e-12 3.263e-12 -11.483 -11.486 -0.004 (0) + H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 + H2SiO4-2 3.244e-12 3.218e-12 -11.489 -11.492 -0.004 (0) ------------------------------Saturation indices------------------------------- @@ -668,13 +668,13 @@ Si 6.596e-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 - H2(g) -34.84 -37.94 -3.10 H2 + 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 -5.58 -4.70 0.88 KAlSi3O8 - K-mica -1.57 11.40 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.61 -16.50 -2.89 O2 + K-feldspar -5.58 -4.71 0.88 KAlSi3O8 + K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 + 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 @@ -715,35 +715,35 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -K-mica -0.00 12.97 12.97 1.000e+00 1.000e+00 1.079e-05 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.270e-05 +K-mica 0.00 12.97 12.97 1.000e+00 1.000e+00 1.083e-05 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.281e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 3.260e-07 3.260e-07 - K 2.191e-05 2.191e-05 - Si 6.572e-05 6.572e-05 + Al 3.235e-07 3.235e-07 + K 2.198e-05 2.198e-05 + Si 6.595e-05 6.595e-05 ----------------------------Description of solution---------------------------- - pH = 9.070 Charge balance + pH = 9.068 Charge balance pe = -3.259 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 2.191e-05 + Ionic strength = 2.199e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.288e-05 + Total alkalinity (eq/kg) = 2.295e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.407e-18 + Electrical balance (eq) = -6.400e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -752,39 +752,39 @@ Kaolinite -0.00 5.71 5.71 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.183e-05 1.177e-05 -4.927 -4.929 -0.002 -4.11 - H+ 8.561e-10 8.515e-10 -9.067 -9.070 -0.002 0.00 + OH- 1.191e-05 1.184e-05 -4.924 -4.926 -0.002 -4.13 + H+ 8.592e-10 8.545e-10 -9.066 -9.068 -0.002 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 3.260e-07 - Al(OH)4- 3.259e-07 3.241e-07 -6.487 -6.489 -0.002 (0) - Al(OH)3 1.464e-10 1.464e-10 -9.834 -9.834 0.000 (0) - Al(OH)2+ 8.509e-13 8.462e-13 -12.070 -12.073 -0.002 (0) - AlOH+2 9.397e-17 9.194e-17 -16.027 -16.037 -0.009 -27.79 - Al+3 8.276e-21 7.881e-21 -20.082 -20.103 -0.021 -44.51 -H(0) 3.377e-15 - H2 1.688e-15 1.689e-15 -14.772 -14.772 0.000 28.61 -K 2.191e-05 - K+ 2.191e-05 2.179e-05 -4.659 -4.662 -0.002 8.91 +Al 3.235e-07 + Al(OH)4- 3.234e-07 3.216e-07 -6.490 -6.493 -0.002 (0) + Al(OH)3 1.458e-10 1.458e-10 -9.836 -9.836 0.000 (0) + Al(OH)2+ 8.504e-13 8.458e-13 -12.070 -12.073 -0.002 (0) + AlOH+2 9.425e-17 9.222e-17 -16.026 -16.035 -0.009 -27.79 + Al+3 8.331e-21 7.933e-21 -20.079 -20.101 -0.021 -44.52 +H(0) 3.401e-15 + H2 1.701e-15 1.701e-15 -14.769 -14.769 0.000 28.61 +K 2.198e-05 + K+ 2.198e-05 2.186e-05 -4.658 -4.660 -0.002 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.835 -62.835 0.000 30.40 -Si 6.572e-05 - H4SiO4 5.597e-05 5.597e-05 -4.252 -4.252 0.000 52.08 - H3SiO4- 9.745e-06 9.692e-06 -5.011 -5.014 -0.002 27.95 - H2SiO4-2 7.913e-10 7.743e-10 -9.102 -9.111 -0.009 (0) + O2 0.000e+00 0.000e+00 -62.841 -62.841 0.000 30.40 +Si 6.595e-05 + H4SiO4 5.620e-05 5.620e-05 -4.250 -4.250 0.000 52.08 + H3SiO4- 9.751e-06 9.697e-06 -5.011 -5.013 -0.002 27.95 + H2SiO4-2 7.890e-10 7.719e-10 -9.103 -9.112 -0.009 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Al(OH)3(a) -3.69 7.11 10.80 Al(OH)3 + Al(OH)3(a) -3.70 7.10 10.80 Al(OH)3 Chalcedony -0.70 -4.25 -3.55 SiO2 - Gibbsite -0.94 7.11 8.05 Al(OH)3 + Gibbsite -0.94 7.10 8.05 Al(OH)3 H2(g) -11.67 -14.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.12 -1.24 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -59.94 -62.84 -2.89 O2 + K-feldspar -2.11 -1.24 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -59.95 -62.84 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -849,36 +849,36 @@ 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 1.188e-08 1.188e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.200e-08 1.200e-08 K-feldspar -13.96 -13.08 0.88 0.000e+00 0 0.000e+00 -K-mica -9.95 3.02 12.97 0.000e+00 0 0.000e+00 +K-mica -9.96 3.01 12.97 0.000e+00 0 0.000e+00 Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 2.812e-08 2.812e-08 + Al 2.800e-08 2.800e-08 K 4.000e-08 4.000e-08 Si 1.200e-07 1.200e-07 ----------------------------Description of solution---------------------------- - pH = 7.031 Charge balance - pe = -1.256 Adjusted to redox equilibrium + pH = 7.029 Charge balance + pe = -1.250 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.339e-07 + Ionic strength = 1.344e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.244e-07 + Total alkalinity (eq/kg) = 1.240e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.216e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 + Electrical balance (eq) = -3.040e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -887,25 +887,25 @@ Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.077e-07 1.077e-07 -6.968 -6.968 -0.000 -4.11 - H+ 9.311e-08 9.307e-08 -7.031 -7.031 -0.000 0.00 + OH- 1.083e-07 1.082e-07 -6.965 -6.966 -0.000 -4.14 + H+ 9.354e-08 9.350e-08 -7.029 -7.029 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 2.812e-08 - Al(OH)4- 2.602e-08 2.600e-08 -7.585 -7.585 -0.000 (0) +Al 2.800e-08 + Al(OH)4- 2.589e-08 2.588e-08 -7.587 -7.587 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.114e-10 8.111e-10 -9.091 -9.091 -0.000 (0) - AlOH+2 9.648e-12 9.631e-12 -11.016 -11.016 -0.001 -27.81 - Al+3 9.059e-14 9.024e-14 -13.043 -13.045 -0.002 -44.55 -H(0) 3.982e-15 - H2 1.991e-15 1.991e-15 -14.701 -14.701 0.000 28.61 + Al(OH)2+ 8.152e-10 8.149e-10 -9.089 -9.089 -0.000 (0) + AlOH+2 9.738e-12 9.722e-12 -11.012 -11.012 -0.001 -27.81 + Al+3 9.187e-14 9.151e-14 -13.037 -13.039 -0.002 -44.55 +H(0) 3.920e-15 + H2 1.960e-15 1.960e-15 -14.708 -14.708 0.000 28.61 K 4.000e-08 - K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 8.90 + K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.978 -62.978 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.965 -62.965 0.000 30.40 Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 52.08 - H3SiO4- 1.899e-10 1.898e-10 -9.721 -9.722 -0.000 27.94 - H2SiO4-2 1.390e-16 1.387e-16 -15.857 -15.858 -0.001 (0) + H3SiO4- 1.890e-10 1.889e-10 -9.723 -9.724 -0.000 27.94 + H2SiO4-2 1.377e-16 1.374e-16 -15.861 -15.862 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -913,13 +913,13 @@ Si 1.200e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.37 -6.92 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.60 -14.70 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.61 -14.71 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -13.96 -13.08 0.88 KAlSi3O8 - K-mica -9.95 3.02 12.97 KAl3Si3O10(OH)2 + K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -60.09 -62.98 -2.89 O2 + O2(g) -60.07 -62.96 -2.89 O2 Quartz -2.94 -6.92 -3.98 SiO2 SiO2(a) -4.21 -6.92 -2.71 SiO2 @@ -951,8 +951,8 @@ 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 4.715e-08 4.715e-08 -K-feldspar -12.68 -11.80 0.88 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 0.000e+00 4.731e-08 4.731e-08 +K-feldspar -12.68 -11.81 0.88 0.000e+00 0 0.000e+00 K-mica -8.68 4.29 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 @@ -960,27 +960,27 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 3.285e-08 3.285e-08 + Al 3.269e-08 3.269e-08 K 8.000e-08 8.000e-08 Si 2.400e-07 2.400e-07 ----------------------------Description of solution---------------------------- - pH = 7.106 Charge balance - pe = 11.464 Adjusted to redox equilibrium + pH = 7.103 Charge balance + pe = 10.720 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.592e-07 + Ionic strength = 1.596e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.785e-07 + Total alkalinity (eq/kg) = 1.781e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.450e-18 + Electrical balance (eq) = -3.040e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -989,25 +989,25 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.278e-07 1.278e-07 -6.893 -6.894 -0.000 -4.11 - H+ 7.847e-08 7.843e-08 -7.105 -7.106 -0.000 0.00 + OH- 1.284e-07 1.284e-07 -6.891 -6.892 -0.000 -4.14 + H+ 7.888e-08 7.885e-08 -7.103 -7.103 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 3.285e-08 - Al(OH)4- 3.087e-08 3.086e-08 -7.510 -7.511 -0.000 (0) +Al 3.269e-08 + Al(OH)4- 3.071e-08 3.069e-08 -7.513 -7.513 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 6.839e-10 6.835e-10 -9.165 -9.165 -0.000 (0) - AlOH+2 6.853e-12 6.840e-12 -11.164 -11.165 -0.001 -27.81 - Al+3 5.424e-14 5.401e-14 -13.266 -13.268 -0.002 -44.55 -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.289 -40.289 0.000 28.61 + Al(OH)2+ 6.875e-10 6.872e-10 -9.163 -9.163 -0.000 (0) + AlOH+2 6.926e-12 6.913e-12 -11.160 -11.160 -0.001 -27.81 + Al+3 5.511e-14 5.487e-14 -13.259 -13.261 -0.002 -44.55 +H(0) 3.203e-39 + H2 1.602e-39 1.602e-39 -38.795 -38.795 0.000 28.61 K 8.000e-08 - K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 8.90 -O(0) 3.162e-12 - O2 1.581e-12 1.581e-12 -11.801 -11.801 0.000 30.40 + K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 8.98 +O(0) 3.251e-15 + O2 1.625e-15 1.625e-15 -14.789 -14.789 0.000 30.40 Si 2.400e-07 - H4SiO4 2.395e-07 2.395e-07 -6.621 -6.621 0.000 52.08 - H3SiO4- 4.506e-10 4.504e-10 -9.346 -9.346 -0.000 27.94 - H2SiO4-2 3.913e-16 3.906e-16 -15.407 -15.408 -0.001 (0) + H4SiO4 2.396e-07 2.396e-07 -6.621 -6.621 0.000 52.08 + H3SiO4- 4.482e-10 4.480e-10 -9.349 -9.349 -0.000 27.94 + H2SiO4-2 3.872e-16 3.865e-16 -15.412 -15.413 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1015,13 +1015,13 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.19 -40.29 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.69 -38.80 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -12.68 -11.80 0.88 KAlSi3O8 + K-feldspar -12.68 -11.81 0.88 KAlSi3O8 K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -8.91 -11.80 -2.89 O2 + O2(g) -11.90 -14.79 -2.89 O2 Quartz -2.64 -6.62 -3.98 SiO2 SiO2(a) -3.91 -6.62 -2.71 SiO2 @@ -1053,7 +1053,7 @@ 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 1.161e-07 1.161e-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 @@ -1062,25 +1062,25 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 4.395e-08 4.395e-08 + Al 4.369e-08 4.369e-08 K 1.600e-07 1.600e-07 Si 4.800e-07 4.800e-07 ----------------------------Description of solution---------------------------- - pH = 7.241 Charge balance - pe = -1.231 Adjusted to redox equilibrium + pH = 7.238 Charge balance + pe = -1.232 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 2.180e-07 + Ionic strength = 2.183e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.918e-07 + Total alkalinity (eq/kg) = 2.911e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.468e-16 + Electrical balance (eq) = -2.121e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 @@ -1091,25 +1091,25 @@ Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.746e-07 1.745e-07 -6.758 -6.758 -0.000 -4.11 - H+ 5.747e-08 5.744e-08 -7.241 -7.241 -0.000 0.00 + OH- 1.752e-07 1.751e-07 -6.756 -6.757 -0.000 -4.14 + H+ 5.783e-08 5.780e-08 -7.238 -7.238 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 4.395e-08 - Al(OH)4- 4.216e-08 4.214e-08 -7.375 -7.375 -0.000 (0) +Al 4.369e-08 + Al(OH)4- 4.190e-08 4.187e-08 -7.378 -7.378 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.008e-10 5.006e-10 -9.300 -9.301 -0.000 (0) - AlOH+2 3.676e-12 3.668e-12 -11.435 -11.436 -0.001 -27.81 - Al+3 2.132e-14 2.121e-14 -13.671 -13.673 -0.002 -44.55 -H(0) 1.354e-15 - H2 6.769e-16 6.769e-16 -15.169 -15.169 0.000 28.61 + Al(OH)2+ 5.040e-10 5.037e-10 -9.298 -9.298 -0.000 (0) + AlOH+2 3.723e-12 3.714e-12 -11.429 -11.430 -0.001 -27.81 + Al+3 2.172e-14 2.161e-14 -13.663 -13.665 -0.002 -44.55 +H(0) 1.378e-15 + H2 6.889e-16 6.889e-16 -15.162 -15.162 0.000 28.61 K 1.600e-07 - K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 8.90 + K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.041 -62.041 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.056 -62.056 0.000 30.40 Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 52.08 - H3SiO4- 1.230e-09 1.229e-09 -8.910 -8.910 -0.000 27.94 - H2SiO4-2 1.459e-15 1.456e-15 -14.836 -14.837 -0.001 (0) + H3SiO4- 1.222e-09 1.221e-09 -8.913 -8.913 -0.000 27.94 + H2SiO4-2 1.441e-15 1.438e-15 -14.841 -14.842 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1117,13 +1117,13 @@ 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 - H2(g) -12.07 -15.17 -3.10 H2 + 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 K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -59.15 -62.04 -2.89 O2 + O2(g) -59.16 -62.06 -2.89 O2 Quartz -2.34 -6.32 -3.98 SiO2 SiO2(a) -3.61 -6.32 -2.71 SiO2 @@ -1155,8 +1155,8 @@ 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 2.500e-07 2.500e-07 -K-feldspar -9.93 -9.05 0.88 0.000e+00 0 0.000e+00 +Gibbsite -0.00 8.05 8.05 0.000e+00 2.505e-07 2.505e-07 +K-feldspar -9.93 -9.06 0.88 0.000e+00 0 0.000e+00 K-mica -5.93 7.04 12.97 0.000e+00 0 0.000e+00 Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 @@ -1164,25 +1164,25 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 7.001e-08 7.001e-08 + Al 6.953e-08 6.953e-08 K 3.200e-07 3.200e-07 Si 9.600e-07 9.600e-07 ----------------------------Description of solution---------------------------- - pH = 7.451 Charge balance - pe = -1.591 Adjusted to redox equilibrium + pH = 7.448 Charge balance + pe = -1.590 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 3.557e-07 + Ionic strength = 3.560e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.300e-07 + Total alkalinity (eq/kg) = 5.286e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.319e-18 + Electrical balance (eq) = -3.042e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1193,25 +1193,25 @@ Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.833e-07 2.831e-07 -6.548 -6.548 -0.000 -4.11 - H+ 3.542e-08 3.540e-08 -7.451 -7.451 -0.000 0.00 + OH- 2.841e-07 2.839e-07 -6.547 -6.547 -0.000 -4.14 + H+ 3.568e-08 3.565e-08 -7.448 -7.448 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 7.001e-08 - Al(OH)4- 6.842e-08 6.837e-08 -7.165 -7.165 -0.000 (0) +Al 6.953e-08 + Al(OH)4- 6.793e-08 6.788e-08 -7.168 -7.168 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.087e-10 3.085e-10 -9.510 -9.511 -0.000 (0) - AlOH+2 1.397e-12 1.393e-12 -11.855 -11.856 -0.001 -27.81 - Al+3 4.996e-15 4.965e-15 -14.301 -14.304 -0.003 -44.55 -H(0) 2.701e-15 - H2 1.351e-15 1.351e-15 -14.869 -14.869 0.000 28.61 + Al(OH)2+ 3.109e-10 3.107e-10 -9.507 -9.508 -0.000 (0) + AlOH+2 1.417e-12 1.413e-12 -11.849 -11.850 -0.001 -27.81 + Al+3 5.105e-15 5.073e-15 -14.292 -14.295 -0.003 -44.55 +H(0) 2.725e-15 + H2 1.363e-15 1.363e-15 -14.866 -14.866 0.000 28.61 K 3.200e-07 - K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 8.90 + K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.641 -62.641 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.649 -62.649 0.000 30.40 Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 52.08 - H3SiO4- 3.985e-09 3.982e-09 -8.400 -8.400 -0.000 27.94 - H2SiO4-2 7.674e-15 7.653e-15 -14.115 -14.116 -0.001 (0) + H3SiO4- 3.957e-09 3.954e-09 -8.403 -8.403 -0.000 27.94 + H2SiO4-2 7.565e-15 7.544e-15 -14.121 -14.122 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -1219,13 +1219,13 @@ Si 9.600e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.47 -6.02 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.77 -14.87 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.76 -14.87 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -9.93 -9.05 0.88 KAlSi3O8 + K-feldspar -9.93 -9.06 0.88 KAlSi3O8 K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -59.75 -62.64 -2.89 O2 + O2(g) -59.76 -62.65 -2.89 O2 Quartz -2.04 -6.02 -3.98 SiO2 SiO2(a) -3.31 -6.02 -2.71 SiO2 @@ -1257,34 +1257,34 @@ 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 5.131e-07 5.131e-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 -4.46 8.51 12.97 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 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.269e-07 1.269e-07 + Al 1.260e-07 1.260e-07 K 6.400e-07 6.400e-07 Si 1.920e-06 1.920e-06 ----------------------------Description of solution---------------------------- - pH = 7.714 Charge balance - pe = -2.005 Adjusted to redox equilibrium + pH = 7.711 Charge balance + pe = -2.002 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 6.595e-07 + Ionic strength = 6.596e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.021e-06 + Total alkalinity (eq/kg) = 1.018e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.780e-15 + Electrical balance (eq) = -1.374e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 10 Total H = 1.110124e+02 @@ -1295,25 +1295,25 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 5.195e-07 5.190e-07 -6.284 -6.285 -0.000 -4.11 - H+ 1.933e-08 1.931e-08 -7.714 -7.714 -0.000 0.00 + OH- 5.207e-07 5.202e-07 -6.283 -6.284 -0.000 -4.14 + H+ 1.948e-08 1.946e-08 -7.711 -7.711 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 1.269e-07 - Al(OH)4- 1.254e-07 1.253e-07 -6.902 -6.902 -0.000 (0) +Al 1.260e-07 + Al(OH)4- 1.245e-07 1.244e-07 -6.905 -6.905 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.685e-10 1.683e-10 -9.774 -9.774 -0.000 (0) - AlOH+2 4.162e-13 4.147e-13 -12.381 -12.382 -0.002 -27.81 - Al+3 8.130e-16 8.061e-16 -15.090 -15.094 -0.004 -44.55 -H(0) 5.396e-15 - H2 2.698e-15 2.698e-15 -14.569 -14.569 0.000 28.61 + Al(OH)2+ 1.697e-10 1.696e-10 -9.770 -9.771 -0.000 (0) + AlOH+2 4.226e-13 4.210e-13 -12.374 -12.376 -0.002 -27.81 + Al+3 8.317e-16 8.246e-16 -15.080 -15.084 -0.004 -44.55 +H(0) 5.420e-15 + H2 2.710e-15 2.710e-15 -14.567 -14.567 0.000 28.61 K 6.400e-07 - K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 8.90 + K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.242 -63.242 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.246 -63.246 0.000 30.40 Si 1.920e-06 - H4SiO4 1.905e-06 1.905e-06 -5.720 -5.720 0.000 52.08 - H3SiO4- 1.456e-08 1.455e-08 -7.837 -7.837 -0.000 27.94 - H2SiO4-2 5.145e-14 5.125e-14 -13.289 -13.290 -0.002 (0) + H4SiO4 1.906e-06 1.906e-06 -5.720 -5.720 0.000 52.08 + H3SiO4- 1.445e-08 1.444e-08 -7.840 -7.840 -0.000 27.94 + H2SiO4-2 5.068e-14 5.048e-14 -13.295 -13.297 -0.002 (0) ------------------------------Saturation indices------------------------------- @@ -1325,9 +1325,9 @@ Si 1.920e-06 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 - K-mica -4.46 8.51 12.97 KAl3Si3O10(OH)2 + K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -60.35 -63.24 -2.89 O2 + O2(g) -60.35 -63.25 -2.89 O2 Quartz -1.74 -5.72 -3.98 SiO2 SiO2(a) -3.01 -5.72 -2.71 SiO2 @@ -1359,36 +1359,36 @@ 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 8.083e-07 8.083e-07 +Gibbsite -0.00 8.05 8.05 0.000e+00 8.097e-07 8.097e-07 K-feldspar -7.52 -6.64 0.88 0.000e+00 0 0.000e+00 -K-mica -3.51 9.46 12.97 0.000e+00 0 0.000e+00 +K-mica -3.52 9.45 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.917e-07 1.917e-07 + Al 1.903e-07 1.903e-07 K 1.000e-06 1.000e-06 Si 3.000e-06 3.000e-06 ----------------------------Description of solution---------------------------- - pH = 7.895 Charge balance - pe = 9.811 Adjusted to redox equilibrium + pH = 7.892 Charge balance + pe = 9.814 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 1.013e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.575e-06 + Total alkalinity (eq/kg) = 1.571e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.416e-18 + Electrical balance (eq) = -4.791e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -1397,25 +1397,25 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.881e-07 7.872e-07 -6.103 -6.104 -0.001 -4.11 - H+ 1.275e-08 1.273e-08 -7.895 -7.895 -0.001 0.00 + OH- 7.899e-07 7.890e-07 -6.102 -6.103 -0.001 -4.14 + H+ 1.284e-08 1.283e-08 -7.891 -7.892 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 1.917e-07 - Al(OH)4- 1.903e-07 1.901e-07 -6.721 -6.721 -0.001 (0) +Al 1.903e-07 + Al(OH)4- 1.889e-07 1.887e-07 -6.724 -6.724 -0.001 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.111e-10 1.110e-10 -9.954 -9.955 -0.001 (0) - AlOH+2 1.811e-13 1.802e-13 -12.742 -12.744 -0.002 -27.81 - Al+3 2.335e-16 2.310e-16 -15.632 -15.636 -0.005 -44.55 -H(0) 5.469e-39 - H2 2.734e-39 2.734e-39 -38.563 -38.563 0.000 28.61 + Al(OH)2+ 1.119e-10 1.118e-10 -9.951 -9.952 -0.001 (0) + AlOH+2 1.839e-13 1.830e-13 -12.736 -12.738 -0.002 -27.81 + Al+3 2.388e-16 2.363e-16 -15.622 -15.626 -0.005 -44.55 +H(0) 5.499e-39 + H2 2.749e-39 2.749e-39 -38.561 -38.561 0.000 28.61 K 1.000e-06 - K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 8.90 -O(0) 1.115e-15 - O2 5.575e-16 5.575e-16 -15.254 -15.254 0.000 30.40 + K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 8.98 +O(0) 1.103e-15 + O2 5.515e-16 5.515e-16 -15.258 -15.258 0.000 30.40 Si 3.000e-06 H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 52.08 - H3SiO4- 3.439e-08 3.435e-08 -7.464 -7.464 -0.001 27.94 - H2SiO4-2 1.844e-13 1.835e-13 -12.734 -12.736 -0.002 (0) + H3SiO4- 3.413e-08 3.409e-08 -7.467 -7.467 -0.001 27.94 + H2SiO4-2 1.816e-13 1.808e-13 -12.741 -12.743 -0.002 (0) ------------------------------Saturation indices------------------------------- @@ -1423,13 +1423,13 @@ Si 3.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -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) -35.46 -38.56 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -7.52 -6.64 0.88 KAlSi3O8 - K-mica -3.51 9.46 12.97 KAl3Si3O10(OH)2 + K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -12.36 -15.25 -2.89 O2 + O2(g) -12.37 -15.26 -2.89 O2 Quartz -1.55 -5.53 -3.98 SiO2 SiO2(a) -2.82 -5.53 -2.71 SiO2 @@ -1461,8 +1461,8 @@ 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 1.634e-06 1.634e-06 -K-feldspar -6.04 -5.17 0.88 0.000e+00 0 0.000e+00 +Gibbsite 0.00 8.05 8.05 0.000e+00 1.636e-06 1.636e-06 +K-feldspar -6.05 -5.17 0.88 0.000e+00 0 0.000e+00 K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 @@ -1470,25 +1470,25 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 3.663e-07 3.663e-07 + Al 3.636e-07 3.636e-07 K 2.000e-06 2.000e-06 Si 6.000e-06 6.000e-06 ----------------------------Description of solution---------------------------- - pH = 8.178 Charge balance - pe = 9.605 Adjusted to redox equilibrium + pH = 8.174 Charge balance + pe = 9.607 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 2.007e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.099e-06 + Total alkalinity (eq/kg) = 3.091e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.815e-17 + Electrical balance (eq) = -1.567e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1499,25 +1499,25 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.511e-06 1.509e-06 -5.821 -5.821 -0.001 -4.11 - H+ 6.654e-09 6.643e-09 -8.177 -8.178 -0.001 0.00 + OH- 1.515e-06 1.512e-06 -5.820 -5.820 -0.001 -4.14 + H+ 6.703e-09 6.692e-09 -8.174 -8.174 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 3.663e-07 - Al(OH)4- 3.649e-07 3.643e-07 -6.438 -6.438 -0.001 (0) +Al 3.636e-07 + Al(OH)4- 3.622e-07 3.616e-07 -6.441 -6.442 -0.001 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.799e-11 5.789e-11 -10.237 -10.237 -0.001 (0) - AlOH+2 4.939e-14 4.906e-14 -13.306 -13.309 -0.003 -27.80 - Al+3 3.330e-17 3.281e-17 -16.478 -16.484 -0.006 -44.54 -H(0) 3.855e-39 - H2 1.928e-39 1.928e-39 -38.715 -38.715 0.000 28.61 + Al(OH)2+ 5.842e-11 5.832e-11 -10.233 -10.234 -0.001 (0) + AlOH+2 5.013e-14 4.980e-14 -13.300 -13.303 -0.003 -27.80 + Al+3 3.406e-17 3.355e-17 -16.468 -16.474 -0.006 -44.54 +H(0) 3.875e-39 + H2 1.937e-39 1.937e-39 -38.713 -38.713 0.000 28.61 K 2.000e-06 - K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 8.90 -O(0) 2.244e-15 - O2 1.122e-15 1.122e-15 -14.950 -14.950 0.000 30.40 + K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 8.98 +O(0) 2.221e-15 + O2 1.111e-15 1.111e-15 -14.954 -14.954 0.000 30.40 Si 6.000e-06 - H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000 52.08 - H3SiO4- 1.305e-07 1.303e-07 -6.884 -6.885 -0.001 27.95 - H2SiO4-2 1.343e-12 1.334e-12 -11.872 -11.875 -0.003 (0) + H4SiO4 5.870e-06 5.870e-06 -5.231 -5.231 0.000 52.08 + H3SiO4- 1.296e-07 1.293e-07 -6.888 -6.888 -0.001 27.95 + H2SiO4-2 1.323e-12 1.315e-12 -11.878 -11.881 -0.003 (0) ------------------------------Saturation indices------------------------------- @@ -1528,7 +1528,7 @@ Si 6.000e-06 Gibbsite 0.00 8.05 8.05 Al(OH)3 H2(g) -35.61 -38.71 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.04 -5.17 0.88 KAlSi3O8 + K-feldspar -6.05 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 O2(g) -12.06 -14.95 -2.89 O2 @@ -1564,35 +1564,35 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 -K-feldspar -5.11 -4.23 0.88 0.000e+00 0 0.000e+00 -K-mica -1.32 11.65 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 +K-feldspar -5.11 -4.24 0.88 0.000e+00 0 0.000e+00 +K-mica -1.33 11.64 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.756e-07 5.756e-07 + Al 5.714e-07 5.714e-07 K 4.000e-06 4.000e-06 - Si 8.576e-06 8.576e-06 + Si 8.571e-06 8.571e-06 ----------------------------Description of solution---------------------------- - pH = 8.484 Charge balance - pe = -2.769 Adjusted to redox equilibrium + pH = 8.480 Charge balance + pe = -2.767 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 4.003e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.727e-06 + Total alkalinity (eq/kg) = 5.714e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.808e-18 + Electrical balance (eq) = -2.325e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 11 Total H = 1.110124e+02 Total O = 5.550623e+01 @@ -1601,25 +1601,25 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 1.712e-06 1.712e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 3.059e-06 3.052e-06 -5.514 -5.515 -0.001 -4.11 - H+ 3.291e-09 3.284e-09 -8.483 -8.484 -0.001 0.00 + OH- 3.066e-06 3.059e-06 -5.513 -5.514 -0.001 -4.14 + H+ 3.316e-09 3.309e-09 -8.479 -8.480 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.756e-07 - Al(OH)4- 5.746e-07 5.733e-07 -6.241 -6.242 -0.001 (0) - Al(OH)3 9.987e-10 9.987e-10 -9.001 -9.001 0.000 (0) - Al(OH)2+ 2.231e-11 2.226e-11 -10.652 -10.653 -0.001 (0) - AlOH+2 9.413e-15 9.325e-15 -14.026 -14.030 -0.004 -27.80 - Al+3 3.148e-18 3.083e-18 -17.502 -17.511 -0.009 -44.54 -H(0) 5.271e-15 - H2 2.636e-15 2.636e-15 -14.579 -14.579 0.000 28.61 +Al 5.714e-07 + Al(OH)4- 5.704e-07 5.690e-07 -6.244 -6.245 -0.001 (0) + Al(OH)3 9.989e-10 9.989e-10 -9.000 -9.000 0.000 (0) + Al(OH)2+ 2.248e-11 2.243e-11 -10.648 -10.649 -0.001 (0) + AlOH+2 9.558e-15 9.469e-15 -14.020 -14.024 -0.004 -27.80 + Al+3 3.221e-18 3.154e-18 -17.492 -17.501 -0.009 -44.54 +H(0) 5.296e-15 + H2 2.648e-15 2.648e-15 -14.577 -14.577 0.000 28.61 K 4.000e-06 - K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 8.90 + K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.222 -63.222 0.000 30.40 -Si 8.576e-06 - H4SiO4 8.206e-06 8.206e-06 -5.086 -5.086 0.000 52.08 - H3SiO4- 3.694e-07 3.685e-07 -6.433 -6.434 -0.001 27.95 - H2SiO4-2 7.706e-12 7.634e-12 -11.113 -11.117 -0.004 (0) + O2 0.000e+00 0.000e+00 -63.226 -63.226 0.000 30.40 +Si 8.571e-06 + H4SiO4 8.205e-06 8.205e-06 -5.086 -5.086 0.000 52.08 + H3SiO4- 3.665e-07 3.657e-07 -6.436 -6.437 -0.001 27.95 + H2SiO4-2 7.589e-12 7.518e-12 -11.120 -11.124 -0.004 (0) ------------------------------Saturation indices------------------------------- @@ -1630,10 +1630,10 @@ Si 8.576e-06 Gibbsite -0.11 7.94 8.05 Al(OH)3 H2(g) -11.48 -14.58 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.11 -4.23 0.88 KAlSi3O8 - K-mica -1.32 11.65 12.97 KAl3Si3O10(OH)2 + K-feldspar -5.11 -4.24 0.88 KAlSi3O8 + K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.33 -63.22 -2.89 O2 + O2(g) -60.33 -63.23 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1666,35 +1666,35 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 -K-feldspar -3.97 -3.10 0.88 0.000e+00 0 0.000e+00 +K-feldspar -3.98 -3.10 0.88 0.000e+00 0 0.000e+00 K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 -Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 +Kaolinite -0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 6.105e-07 6.105e-07 + Al 6.057e-07 6.057e-07 K 8.000e-06 8.000e-06 Si 1.661e-05 1.661e-05 ----------------------------Description of solution---------------------------- - pH = 8.778 Charge balance - pe = 8.982 Adjusted to redox equilibrium + pH = 8.775 Charge balance + pe = 8.985 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 8.002e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.831e-06 + Total alkalinity (eq/kg) = 9.817e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.327e-18 + Electrical balance (eq) = -1.219e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1703,25 +1703,25 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 6.037e-06 6.017e-06 -5.219 -5.221 -0.001 -4.11 - H+ 1.671e-09 1.666e-09 -8.777 -8.778 -0.001 0.00 + OH- 6.051e-06 6.031e-06 -5.218 -5.220 -0.001 -4.14 + H+ 1.684e-09 1.678e-09 -8.774 -8.775 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 6.105e-07 - Al(OH)4- 6.099e-07 6.079e-07 -6.215 -6.216 -0.001 (0) - Al(OH)3 5.372e-10 5.372e-10 -9.270 -9.270 0.000 (0) - Al(OH)2+ 6.094e-12 6.073e-12 -11.215 -11.217 -0.001 (0) - AlOH+2 1.308e-15 1.291e-15 -14.883 -14.889 -0.006 -27.80 - Al+3 2.230e-19 2.164e-19 -18.652 -18.665 -0.013 -44.53 -H(0) 4.261e-39 - H2 2.130e-39 2.130e-39 -38.672 -38.672 0.000 28.61 +Al 6.057e-07 + Al(OH)4- 6.052e-07 6.032e-07 -6.218 -6.220 -0.001 (0) + Al(OH)3 5.371e-10 5.371e-10 -9.270 -9.270 0.000 (0) + 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 -27.80 + Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -44.53 +H(0) 4.275e-39 + H2 2.137e-39 2.137e-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 8.90 -O(0) 1.837e-15 - O2 9.186e-16 9.186e-16 -15.037 -15.037 0.000 30.40 + 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 Si 1.661e-05 - H4SiO4 1.526e-05 1.526e-05 -4.817 -4.817 0.000 52.08 - H3SiO4- 1.355e-06 1.350e-06 -5.868 -5.870 -0.001 27.95 - H2SiO4-2 5.588e-11 5.515e-11 -10.253 -10.258 -0.006 (0) + 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 + H2SiO4-2 5.507e-11 5.435e-11 -10.259 -10.265 -0.006 (0) ------------------------------Saturation indices------------------------------- @@ -1732,10 +1732,10 @@ Si 1.661e-05 Gibbsite -0.38 7.67 8.05 Al(OH)3 H2(g) -35.57 -38.67 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -3.97 -3.10 0.88 KAlSi3O8 + K-feldspar -3.98 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -12.14 -15.04 -2.89 O2 + O2(g) -12.15 -15.04 -2.89 O2 Quartz -0.84 -4.82 -3.98 SiO2 SiO2(a) -2.10 -4.82 -2.71 SiO2 @@ -1770,33 +1770,33 @@ 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 7.701e-06 7.701e-06 +Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.982e-07 5.982e-07 + Al 5.936e-07 5.936e-07 K 1.600e-05 1.600e-05 - Si 3.260e-05 3.260e-05 + Si 3.259e-05 3.259e-05 ----------------------------Description of solution---------------------------- - pH = 9.034 Charge balance - pe = -3.377 Adjusted to redox equilibrium + pH = 9.031 Charge balance + pe = -3.375 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 1.600e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.779e-05 + Total alkalinity (eq/kg) = 1.778e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.322e-18 + Electrical balance (eq) = -3.040e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550628e+01 @@ -1805,25 +1805,25 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.090e-05 1.085e-05 -4.963 -4.965 -0.002 -4.11 - H+ 9.282e-10 9.239e-10 -9.032 -9.034 -0.002 0.00 + OH- 1.093e-05 1.088e-05 -4.961 -4.963 -0.002 -4.13 + H+ 9.347e-10 9.304e-10 -9.029 -9.031 -0.002 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.982e-07 - Al(OH)4- 5.979e-07 5.951e-07 -6.223 -6.225 -0.002 (0) - Al(OH)3 2.917e-10 2.917e-10 -9.535 -9.535 0.000 (0) - Al(OH)2+ 1.838e-12 1.829e-12 -11.736 -11.738 -0.002 (0) - AlOH+2 2.197e-16 2.157e-16 -15.658 -15.666 -0.008 -27.79 - Al+3 2.092e-20 2.006e-20 -19.680 -19.698 -0.018 -44.52 -H(0) 6.856e-15 - H2 3.428e-15 3.428e-15 -14.465 -14.465 0.000 28.61 +Al 5.936e-07 + Al(OH)4- 5.933e-07 5.905e-07 -6.227 -6.229 -0.002 (0) + Al(OH)3 2.915e-10 2.915e-10 -9.535 -9.535 0.000 (0) + Al(OH)2+ 1.849e-12 1.841e-12 -11.733 -11.735 -0.002 (0) + AlOH+2 2.226e-16 2.185e-16 -15.652 -15.661 -0.008 -27.79 + Al+3 2.134e-20 2.046e-20 -19.671 -19.689 -0.018 -44.52 +H(0) 6.880e-15 + H2 3.440e-15 3.440e-15 -14.463 -14.463 0.000 28.61 K 1.600e-05 - K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 8.90 + K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.450 -63.450 0.000 30.40 -Si 3.260e-05 - H4SiO4 2.809e-05 2.809e-05 -4.551 -4.551 0.000 52.08 - H3SiO4- 4.504e-06 4.483e-06 -5.346 -5.348 -0.002 27.95 - H2SiO4-2 3.363e-10 3.301e-10 -9.473 -9.481 -0.008 (0) + O2 0.000e+00 0.000e+00 -63.453 -63.453 0.000 30.40 +Si 3.259e-05 + H4SiO4 2.812e-05 2.812e-05 -4.551 -4.551 0.000 52.08 + H3SiO4- 4.477e-06 4.456e-06 -5.349 -5.351 -0.002 27.95 + H2SiO4-2 3.319e-10 3.258e-10 -9.479 -9.487 -0.008 (0) ------------------------------Saturation indices------------------------------- @@ -1836,7 +1836,7 @@ Si 3.260e-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 @@ -1871,34 +1871,34 @@ 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 1.020e-05 1.020e-05 -Kaolinite 0.00 5.71 5.71 0.000e+00 5.375e-07 5.375e-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------------------------------ Elements Molality Moles - Al 3.348e-07 3.348e-07 - K 2.180e-05 2.180e-05 + Al 3.338e-07 3.338e-07 + K 2.186e-05 2.186e-05 Si 6.433e-05 6.433e-05 ----------------------------Description of solution---------------------------- - pH = 9.072 Charge balance - pe = 8.474 Adjusted to redox equilibrium + pH = 9.071 Charge balance + pe = 8.470 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 3 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 2.180e-05 + Ionic strength = 2.187e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.281e-05 + Total alkalinity (eq/kg) = 2.287e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.692e-14 + Electrical balance (eq) = 8.582e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 14 + Iterations = 13 Total H = 1.110124e+02 Total O = 5.550635e+01 @@ -1907,25 +1907,25 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.375e-07 5.375e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.189e-05 1.182e-05 -4.925 -4.927 -0.002 -4.11 - H+ 8.521e-10 8.475e-10 -9.069 -9.072 -0.002 0.00 + OH- 1.197e-05 1.191e-05 -4.922 -4.924 -0.002 -4.13 + H+ 8.545e-10 8.499e-10 -9.068 -9.071 -0.002 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 3.348e-07 - Al(OH)4- 3.347e-07 3.329e-07 -6.475 -6.478 -0.002 (0) - Al(OH)3 1.497e-10 1.497e-10 -9.825 -9.825 0.000 (0) - Al(OH)2+ 8.657e-13 8.610e-13 -12.063 -12.065 -0.002 (0) - AlOH+2 9.515e-17 9.310e-17 -16.022 -16.031 -0.009 -27.79 - Al+3 8.340e-21 7.944e-21 -20.079 -20.100 -0.021 -44.51 -H(0) 1.148e-38 - H2 5.742e-39 5.742e-39 -38.241 -38.241 0.000 28.61 -K 2.180e-05 - K+ 2.180e-05 2.168e-05 -4.661 -4.664 -0.002 8.91 -O(0) 2.528e-16 - O2 1.264e-16 1.264e-16 -15.898 -15.898 0.000 30.40 +Al 3.338e-07 + Al(OH)4- 3.336e-07 3.318e-07 -6.477 -6.479 -0.002 (0) + Al(OH)3 1.496e-10 1.496e-10 -9.825 -9.825 0.000 (0) + Al(OH)2+ 8.678e-13 8.630e-13 -12.062 -12.064 -0.002 (0) + AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.79 + Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -44.52 +H(0) 1.177e-38 + H2 5.884e-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 + O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 Si 6.433e-05 - H4SiO4 5.476e-05 5.476e-05 -4.262 -4.262 0.000 52.08 - H3SiO4- 9.578e-06 9.526e-06 -5.019 -5.021 -0.002 27.95 - H2SiO4-2 7.814e-10 7.646e-10 -9.107 -9.117 -0.009 (0) + H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 + H3SiO4- 9.556e-06 9.504e-06 -5.020 -5.022 -0.002 27.95 + H2SiO4-2 7.774e-10 7.606e-10 -9.109 -9.119 -0.009 (0) ------------------------------Saturation indices------------------------------- @@ -1934,12 +1934,12 @@ Si 6.433e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -35.14 -38.24 -3.10 H2 + 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 - O2(g) -13.01 -15.90 -2.89 O2 + 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 @@ -1971,22 +1971,22 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -1.35 6.69 8.05 0.000e+00 0 0.000e+00 -K-feldspar -1.29 -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 -Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 +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 +Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 1.811e-07 1.811e-07 + Al 1.804e-07 1.804e-07 K 4.273e-05 4.273e-05 Si 1.282e-04 1.282e-04 ----------------------------Description of solution---------------------------- - pH = 9.225 Charge balance + pH = 9.223 Charge balance pe = 8.396 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 6 Density (g/cm3) = 0.99705 @@ -1998,9 +1998,9 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.687e-14 + Electrical balance (eq) = -9.904e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 18 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -2009,39 +2009,39 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.695e-05 1.682e-05 -4.771 -4.774 -0.003 -4.10 - H+ 6.002e-10 5.957e-10 -9.222 -9.225 -0.003 0.00 + OH- 1.704e-05 1.692e-05 -4.768 -4.772 -0.003 -4.13 + H+ 6.029e-10 5.984e-10 -9.220 -9.223 -0.003 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 1.811e-07 - Al(OH)4- 1.811e-07 1.797e-07 -6.742 -6.745 -0.003 (0) - Al(OH)3 5.680e-11 5.680e-11 -10.246 -10.246 0.000 (0) - Al(OH)2+ 2.314e-13 2.296e-13 -12.636 -12.639 -0.003 (0) - AlOH+2 1.799e-17 1.745e-17 -16.745 -16.758 -0.013 -27.79 - Al+3 1.120e-21 1.047e-21 -20.951 -20.980 -0.029 -44.50 -H(0) 8.095e-39 - H2 4.048e-39 4.048e-39 -38.393 -38.393 0.000 28.61 +Al 1.804e-07 + Al(OH)4- 1.804e-07 1.790e-07 -6.744 -6.747 -0.003 (0) + Al(OH)3 5.684e-11 5.684e-11 -10.245 -10.245 0.000 (0) + 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 -27.79 + Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -44.50 +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 8.91 -O(0) 5.089e-16 - O2 2.544e-16 2.544e-16 -15.594 -15.594 0.000 30.40 + K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 +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 1.026e-04 1.026e-04 -3.989 -3.989 0.000 52.08 - H3SiO4- 2.559e-05 2.539e-05 -4.592 -4.595 -0.003 27.95 - H2SiO4-2 2.989e-09 2.900e-09 -8.524 -8.538 -0.013 (0) + 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 + H2SiO4-2 2.965e-09 2.877e-09 -8.528 -8.541 -0.013 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) - Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3 + Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 - Gibbsite -1.35 6.69 8.05 Al(OH)3 + Gibbsite -1.35 6.70 8.05 Al(OH)3 H2(g) -35.29 -38.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -1.29 -0.42 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -12.70 -15.59 -2.89 O2 + K-feldspar -1.30 -0.42 0.88 KAlSi3O8 + 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 SiO2(a) -1.28 -3.99 -2.71 SiO2 @@ -2082,13 +2082,13 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 1.178e-07 1.178e-07 + Al 1.175e-07 1.175e-07 K 6.671e-05 6.671e-05 Si 2.001e-04 2.001e-04 ----------------------------Description of solution---------------------------- - pH = 9.304 Charge balance + pH = 9.303 Charge balance pe = -3.515 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 8 Density (g/cm3) = 0.99706 @@ -2100,9 +2100,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.852e-14 + Electrical balance (eq) = -5.611e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 21 Total H = 1.110124e+02 Total O = 5.550662e+01 @@ -2111,25 +2111,25 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.039e-05 2.020e-05 -4.691 -4.695 -0.004 -4.10 - H+ 5.008e-10 4.961e-10 -9.300 -9.304 -0.004 0.00 + OH- 2.052e-05 2.033e-05 -4.688 -4.692 -0.004 -4.13 + H+ 5.026e-10 4.979e-10 -9.299 -9.303 -0.004 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 1.178e-07 - Al(OH)4- 1.178e-07 1.167e-07 -6.929 -6.933 -0.004 (0) - Al(OH)3 3.072e-11 3.072e-11 -10.513 -10.513 0.000 (0) - Al(OH)2+ 1.044e-13 1.035e-13 -12.981 -12.985 -0.004 (0) - AlOH+2 6.801e-18 6.549e-18 -17.167 -17.184 -0.016 -27.78 - Al+3 3.559e-22 3.271e-22 -21.449 -21.485 -0.037 -44.49 -H(0) 3.735e-15 - H2 1.867e-15 1.867e-15 -14.729 -14.729 0.000 28.61 +Al 1.175e-07 + Al(OH)4- 1.174e-07 1.163e-07 -6.930 -6.934 -0.004 (0) + Al(OH)3 3.073e-11 3.073e-11 -10.512 -10.512 0.000 (0) + 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 -27.78 + Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -44.49 +H(0) 3.760e-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 8.91 + K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.922 -62.922 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.928 -62.928 0.000 30.40 Si 2.001e-04 - H4SiO4 1.539e-04 1.539e-04 -3.813 -3.813 0.000 52.08 - H3SiO4- 4.618e-05 4.575e-05 -4.336 -4.340 -0.004 27.95 - H2SiO4-2 6.514e-09 6.272e-09 -8.186 -8.203 -0.016 (0) + H4SiO4 1.541e-04 1.541e-04 -3.812 -3.812 0.000 52.08 + H3SiO4- 4.606e-05 4.562e-05 -4.337 -4.341 -0.004 27.95 + H2SiO4-2 6.472e-09 6.232e-09 -8.189 -8.205 -0.016 (0) ------------------------------Saturation indices------------------------------- @@ -2138,12 +2138,12 @@ Si 2.001e-04 Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 Chalcedony -0.26 -3.81 -3.55 SiO2 Gibbsite -1.62 6.43 8.05 Al(OH)3 - H2(g) -11.63 -14.73 -3.10 H2 + 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 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -60.03 -62.92 -2.89 O2 + O2(g) -60.04 -62.93 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 SiO2(a) -1.10 -3.81 -2.71 SiO2 @@ -2176,21 +2176,21 @@ 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 9.116e-06 9.116e-06 -K-mica -0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05 +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 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 5.988e-08 5.988e-08 + Al 5.973e-08 5.973e-08 K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Si 3.819e-04 3.819e-04 ----------------------------Description of solution---------------------------- - pH = 9.389 Charge balance + pH = 9.388 Charge balance pe = 8.438 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99707 @@ -2202,9 +2202,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.572e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Electrical balance (eq) = 1.115e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2213,25 +2213,25 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.488e-05 2.455e-05 -4.604 -4.610 -0.006 -4.10 - H+ 4.134e-10 4.082e-10 -9.384 -9.389 -0.006 0.00 + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.988e-08 - Al(OH)4- 5.987e-08 5.909e-08 -7.223 -7.228 -0.006 (0) +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.591e-14 3.545e-14 -13.445 -13.450 -0.006 (0) - AlOH+2 1.945e-18 1.846e-18 -17.711 -17.734 -0.023 -27.77 - Al+3 8.513e-23 7.586e-23 -22.070 -22.120 -0.050 -44.46 -H(0) 3.144e-39 - H2 1.572e-39 1.572e-39 -38.804 -38.804 0.000 28.61 + 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 -27.77 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -44.46 +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 8.91 -O(0) 3.375e-15 - O2 1.687e-15 1.687e-15 -14.773 -14.773 0.000 30.40 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 52.08 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 27.95 - H2SiO4-2 1.773e-08 1.683e-08 -7.751 -7.774 -0.023 (0) + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +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 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) ------------------------------Saturation indices------------------------------- @@ -2243,7 +2243,7 @@ Si 3.818e-04 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-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 @@ -2372,14 +2372,14 @@ Initial solution 1. Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.001e-07 + Ionic strength = 1.006e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.211e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 2 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2389,7 +2389,7 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 1.000e-13 @@ -2401,7 +2401,7 @@ Al 1.000e-13 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 1.000e-13 - K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 8.90 + K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 8.98 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 3.000e-13 @@ -2470,20 +2470,20 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.169 Adjusted to redox equilibrium + pe = 11.411 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.014e-07 + Ionic strength = 1.019e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.283e-09 + Total alkalinity (eq/kg) = 6.279e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 - Iterations = 34 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 42 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2492,7 +2492,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.003e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.013e-07 -6.994 -6.994 -0.000 -4.14 H+ 9.997e-08 9.993e-08 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 1.266e-09 @@ -2500,13 +2500,13 @@ Al 1.266e-09 Al(OH)3 6.157e-11 6.157e-11 -10.211 -10.211 0.000 (0) Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 (0) AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 -27.81 - Al+3 5.375e-15 5.356e-15 -14.270 -14.271 -0.001 -44.55 -H(0) 6.495e-40 - H2 3.247e-40 3.247e-40 -39.488 -39.488 0.000 28.61 + Al+3 5.375e-15 5.357e-15 -14.270 -14.271 -0.001 -44.55 +H(0) 2.129e-40 + H2 1.065e-40 1.065e-40 -39.973 -39.973 0.000 28.61 K 1.266e-09 - K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 8.90 -O(0) 7.906e-14 - O2 3.953e-14 3.953e-14 -13.403 -13.403 0.000 30.40 + K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 8.98 +O(0) 7.354e-13 + O2 3.677e-13 3.677e-13 -12.434 -12.434 0.000 30.40 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 52.08 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 27.94 @@ -2519,12 +2519,12 @@ Si 3.797e-09 Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.39 -39.49 -3.10 H2 + H2(g) -36.87 -39.97 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -21.31 -20.43 0.88 KAlSi3O8 K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -10.51 -13.40 -2.89 O2 + O2(g) -9.54 -12.43 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2569,20 +2569,20 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 11.189 Adjusted to redox equilibrium + pe = 11.408 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.138e-07 + Ionic strength = 1.143e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.591e-08 + Total alkalinity (eq/kg) = 5.690e-08 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 - Iterations = 9 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2591,24 +2591,24 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.010e-07 1.010e-07 -6.996 -6.996 -0.000 -4.11 + OH- 1.020e-07 1.020e-07 -6.991 -6.991 -0.000 -4.14 H+ 9.928e-08 9.924e-08 -7.003 -7.003 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 1.392e-08 Al(OH)4- 1.279e-08 1.278e-08 -7.893 -7.893 -0.000 (0) Al(OH)3 6.731e-10 6.731e-10 -9.172 -9.172 0.000 (0) - Al(OH)2+ 4.535e-10 4.533e-10 -9.343 -9.344 -0.000 (0) - AlOH+2 5.749e-12 5.740e-12 -11.240 -11.241 -0.001 -27.81 - Al+3 5.755e-14 5.734e-14 -13.240 -13.242 -0.002 -44.55 -H(0) 5.834e-40 - H2 2.917e-40 2.917e-40 -39.535 -39.535 0.000 28.61 + Al(OH)2+ 4.535e-10 4.534e-10 -9.343 -9.344 -0.000 (0) + AlOH+2 5.750e-12 5.741e-12 -11.240 -11.241 -0.001 -27.81 + Al+3 5.756e-14 5.735e-14 -13.240 -13.241 -0.002 -44.55 +H(0) 2.133e-40 + H2 1.067e-40 1.067e-40 -39.972 -39.972 0.000 28.61 K 1.392e-08 - K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 8.90 -O(0) 9.798e-14 - O2 4.899e-14 4.899e-14 -13.310 -13.310 0.000 30.40 + K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 8.98 +O(0) 7.328e-13 + O2 3.664e-13 3.664e-13 -12.436 -12.436 0.000 30.40 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 52.08 - H3SiO4- 6.199e-11 6.196e-11 -10.208 -10.208 -0.000 27.94 + H3SiO4- 6.198e-11 6.196e-11 -10.208 -10.208 -0.000 27.94 H2SiO4-2 4.254e-17 4.247e-17 -16.371 -16.372 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -2618,12 +2618,12 @@ Si 4.176e-08 Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.43 -39.54 -3.10 H2 + H2(g) -36.87 -39.97 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -16.10 -15.22 0.88 KAlSi3O8 K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -10.42 -13.31 -2.89 O2 + O2(g) -9.54 -12.44 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2647,42 +2647,42 @@ Kinetics 1. Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5743e-01 -6.3763e+00 +A: Gibbsite 1100 1.4048e-07 3.5642e-01 -6.3763e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 9.937e-08 9.937e-08 -K-mica -7.59 5.38 12.97 0.000e+00 0 0.000e+00 +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 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 4.110e-08 4.110e-08 + Al 4.101e-08 4.101e-08 K 1.405e-07 1.405e-07 Si 4.214e-07 4.214e-07 ----------------------------Description of solution---------------------------- - pH = 7.210 Charge balance - pe = 11.003 Adjusted to redox equilibrium + pH = 7.209 Charge balance + pe = 11.202 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 2.028e-07 + Ionic strength = 2.035e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.640e-07 + Total alkalinity (eq/kg) = 2.647e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 + Iterations = 17 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2691,25 +2691,25 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.626e-07 1.626e-07 -6.789 -6.789 -0.000 -4.11 - H+ 6.168e-08 6.165e-08 -7.210 -7.210 -0.000 0.00 + OH- 1.639e-07 1.638e-07 -6.785 -6.786 -0.000 -4.14 + H+ 6.183e-08 6.180e-08 -7.209 -7.209 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 4.110e-08 - Al(OH)4- 3.928e-08 3.926e-08 -7.406 -7.406 -0.000 (0) +Al 4.101e-08 + Al(OH)4- 3.919e-08 3.916e-08 -7.407 -7.407 -0.000 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.376e-10 5.373e-10 -9.270 -9.270 -0.000 (0) - AlOH+2 4.235e-12 4.226e-12 -11.373 -11.374 -0.001 -27.81 - Al+3 2.636e-14 2.623e-14 -13.579 -13.581 -0.002 -44.55 -H(0) 5.306e-40 - H2 2.653e-40 2.653e-40 -39.576 -39.576 0.000 28.61 + Al(OH)2+ 5.388e-10 5.386e-10 -9.269 -9.269 -0.000 (0) + AlOH+2 4.255e-12 4.246e-12 -11.371 -11.372 -0.001 -27.81 + Al+3 2.654e-14 2.642e-14 -13.576 -13.578 -0.002 -44.55 +H(0) 2.135e-40 + H2 1.068e-40 1.068e-40 -39.972 -39.972 0.000 28.61 K 1.405e-07 - K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 8.90 -O(0) 1.185e-13 - O2 5.924e-14 5.924e-14 -13.227 -13.227 0.000 30.40 + K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 8.98 +O(0) 7.316e-13 + O2 3.658e-13 3.658e-13 -12.437 -12.437 0.000 30.40 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 52.08 - H3SiO4- 1.006e-09 1.006e-09 -8.997 -8.998 -0.000 27.94 - H2SiO4-2 1.112e-15 1.109e-15 -14.954 -14.955 -0.001 (0) + H3SiO4- 1.004e-09 1.003e-09 -8.998 -8.999 -0.000 27.94 + H2SiO4-2 1.107e-15 1.104e-15 -14.956 -14.957 -0.001 (0) ------------------------------Saturation indices------------------------------- @@ -2717,13 +2717,13 @@ 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 - H2(g) -36.48 -39.58 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 - K-mica -7.59 5.38 12.97 KAl3Si3O10(OH)2 + K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -10.34 -13.23 -2.89 O2 + O2(g) -9.54 -12.44 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2747,14 +2747,14 @@ Kinetics 1. Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5743e-01 -6.3763e+00 +A: Gibbsite 1100 1.4048e-07 3.5642e-01 -6.3763e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 9.937e-08 1.142e-06 1.043e-06 +Gibbsite -0.00 8.05 8.05 9.946e-08 1.144e-06 1.045e-06 K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 @@ -2762,27 +2762,27 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Elements Molality Moles - Al 2.638e-07 2.638e-07 + Al 2.620e-07 2.620e-07 K 1.406e-06 1.406e-06 Si 4.218e-06 4.218e-06 ----------------------------Description of solution---------------------------- - pH = 8.035 Charge balance - pe = 10.200 Adjusted to redox equilibrium + pH = 8.032 Charge balance + pe = 10.378 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 0 Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.415e-06 + Ionic strength = 1.416e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.198e-06 + Total alkalinity (eq/kg) = 2.193e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 67 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 76 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2791,25 +2791,25 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.087e-06 1.085e-06 -5.964 -5.964 -0.001 -4.11 - H+ 9.248e-09 9.235e-09 -8.034 -8.035 -0.001 0.00 + OH- 1.090e-06 1.089e-06 -5.963 -5.963 -0.001 -4.14 + H+ 9.311e-09 9.298e-09 -8.031 -8.032 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 2.638e-07 - Al(OH)4- 2.624e-07 2.621e-07 -6.581 -6.582 -0.001 (0) +Al 2.620e-07 + Al(OH)4- 2.606e-07 2.603e-07 -6.584 -6.585 -0.001 (0) Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.059e-11 8.048e-11 -10.094 -10.094 -0.001 (0) - AlOH+2 9.536e-14 9.483e-14 -13.021 -13.023 -0.002 -27.81 - Al+3 8.927e-17 8.816e-17 -16.049 -16.055 -0.005 -44.54 -H(0) 4.811e-40 - H2 2.406e-40 2.406e-40 -39.619 -39.619 0.000 28.61 + Al(OH)2+ 8.115e-11 8.104e-11 -10.091 -10.091 -0.001 (0) + AlOH+2 9.668e-14 9.614e-14 -13.015 -13.017 -0.002 -27.81 + Al+3 9.113e-17 8.999e-17 -16.040 -16.046 -0.005 -44.54 +H(0) 2.144e-40 + H2 1.072e-40 1.072e-40 -39.970 -39.970 0.000 28.61 K 1.406e-06 - K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 8.90 -O(0) 1.441e-13 - O2 7.203e-14 7.203e-14 -13.142 -13.142 0.000 30.40 + K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 8.98 +O(0) 7.256e-13 + O2 3.628e-13 3.628e-13 -12.440 -12.440 0.000 30.40 Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 52.08 - H3SiO4- 6.638e-08 6.629e-08 -7.178 -7.179 -0.001 27.94 - H2SiO4-2 4.910e-13 4.883e-13 -12.309 -12.311 -0.002 (0) + H3SiO4- 6.594e-08 6.584e-08 -7.181 -7.181 -0.001 27.94 + H2SiO4-2 4.844e-13 4.817e-13 -12.315 -12.317 -0.002 (0) ------------------------------Saturation indices------------------------------- @@ -2817,13 +2817,13 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -36.52 -39.62 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.79 -5.91 0.88 KAlSi3O8 + K-feldspar -6.79 -5.92 0.88 KAlSi3O8 K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -10.25 -13.14 -2.89 O2 + O2(g) -9.55 -12.44 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2847,44 +2847,44 @@ Kinetics 1. Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5743e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5605e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8348e+00 -5.1944e+00 +A: Gibbsite 1100 1.4048e-07 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8317e+00 -5.1945e+00 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.59 7.45 8.05 1.142e-06 0 -1.142e-06 -K-mica -0.27 12.70 12.97 0.000e+00 0 0.000e+00 -Kaolinite 0.00 5.71 5.71 0.000e+00 6.728e-06 6.728e-06 +Gibbsite -0.59 7.45 8.05 1.144e-06 0 -1.144e-06 +K-mica -0.28 12.69 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 -----------------------------Solution composition------------------------------ Elements Molality Moles - Al 6.040e-07 6.040e-07 + Al 5.993e-07 5.993e-07 K 1.406e-05 1.406e-05 Si 2.872e-05 2.872e-05 ----------------------------Description of solution---------------------------- - pH = 8.990 Charge balance - pe = 9.214 Adjusted to redox equilibrium + pH = 8.987 Charge balance + pe = 9.416 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 2 Density (g/cm3) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength = 1.406e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.587e-05 + Total alkalinity (eq/kg) = 1.586e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.207e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 468 + Iterations = 823 Total H = 1.110124e+02 Total O = 5.550627e+01 @@ -2893,25 +2893,25 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.728e-06 6.728e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 9.828e-06 9.785e-06 -5.008 -5.009 -0.002 -4.11 - H+ 1.029e-09 1.024e-09 -8.988 -8.990 -0.002 0.00 + OH- 9.856e-06 9.813e-06 -5.006 -5.008 -0.002 -4.13 + H+ 1.036e-09 1.031e-09 -8.985 -8.987 -0.002 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 6.040e-07 - Al(OH)4- 6.037e-07 6.010e-07 -6.219 -6.221 -0.002 (0) - Al(OH)3 3.266e-10 3.266e-10 -9.486 -9.486 0.000 (0) - Al(OH)2+ 2.280e-12 2.270e-12 -11.642 -11.644 -0.002 (0) - AlOH+2 3.019e-16 2.967e-16 -15.520 -15.528 -0.008 -27.80 - Al+3 3.182e-20 3.059e-20 -19.497 -19.514 -0.017 -44.52 -H(0) 5.550e-40 - H2 2.775e-40 2.775e-40 -39.557 -39.557 0.000 28.61 +Al 5.993e-07 + Al(OH)4- 5.990e-07 5.964e-07 -6.223 -6.224 -0.002 (0) + Al(OH)3 3.264e-10 3.264e-10 -9.486 -9.486 0.000 (0) + Al(OH)2+ 2.295e-12 2.285e-12 -11.639 -11.641 -0.002 (0) + AlOH+2 3.060e-16 3.007e-16 -15.514 -15.522 -0.008 -27.80 + Al+3 3.247e-20 3.122e-20 -19.489 -19.506 -0.017 -44.52 +H(0) 2.218e-40 + H2 1.109e-40 1.109e-40 -39.955 -39.955 0.000 28.61 K 1.406e-05 - K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 8.90 -O(0) 1.083e-13 - O2 5.414e-14 5.414e-14 -13.267 -13.267 0.000 30.40 + K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 8.98 +O(0) 6.780e-13 + O2 3.390e-13 3.390e-13 -12.470 -12.470 0.000 30.40 Si 2.872e-05 - H4SiO4 2.509e-05 2.509e-05 -4.600 -4.600 0.000 52.08 - H3SiO4- 3.628e-06 3.612e-06 -5.440 -5.442 -0.002 27.95 - H2SiO4-2 2.442e-10 2.399e-10 -9.612 -9.620 -0.008 (0) + H4SiO4 2.511e-05 2.511e-05 -4.600 -4.600 0.000 52.08 + H3SiO4- 3.606e-06 3.590e-06 -5.443 -5.445 -0.002 27.95 + H2SiO4-2 2.409e-10 2.368e-10 -9.618 -9.626 -0.008 (0) ------------------------------Saturation indices------------------------------- @@ -2920,12 +2920,12 @@ Si 2.872e-05 Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.46 -39.56 -3.10 H2 + H2(g) -36.85 -39.96 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 - K-mica -0.27 12.70 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -10.37 -13.27 -2.89 O2 + K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -9.58 -12.47 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2949,11 +2949,11 @@ Kinetics 1. Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5743e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5605e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8348e+00 -5.1944e+00 -D: Kaolinite -> K-mica 1.5869e+06 2.0070e-05 4.4080e+00 -4.4658e+00 -E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4100e+00 -4.2509e+00 +A: Gibbsite 1100 1.4048e-07 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8317e+00 -5.1945e+00 +D: Kaolinite -> K-mica 1.5967e+06 2.0194e-05 4.4080e+00 -4.4630e+00 +E: Kaolinite -> K-mica 2.6017e+06 3.2848e-05 4.4087e+00 -4.2499e+00 -------------------------------Phase assemblage-------------------------------- @@ -2961,34 +2961,34 @@ E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4100e+00 -4.2509e+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 -Kaolinite -0.57 5.14 5.71 6.728e-06 0 -6.728e-06 +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------------------------------ Elements Molality Moles - Al 9.271e-08 9.271e-08 - K 8.444e-05 8.444e-05 - Si 2.533e-04 2.533e-04 + Al 9.244e-08 9.244e-08 + K 8.445e-05 8.445e-05 + Si 2.534e-04 2.533e-04 ----------------------------Description of solution---------------------------- - pH = 9.339 Charge balance - pe = 8.784 Adjusted to redox equilibrium + pH = 9.338 Charge balance + pe = 9.073 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10 Density (g/cm3) = 0.99706 Volume (L) = 1.00298 Activity of water = 1.000 - Ionic strength = 8.445e-05 + Ionic strength = 8.446e-05 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.472e-05 + Total alkalinity (eq/kg) = 8.473e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.238e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3073 + Iterations = 7480 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -2997,25 +2997,25 @@ Kaolinite -0.57 5.14 5.71 6.728e-06 0 -6.728e-06 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.212e-05 2.189e-05 -4.655 -4.660 -0.005 -4.10 - H+ 4.627e-10 4.579e-10 -9.335 -9.339 -0.005 0.00 + OH- 2.227e-05 2.204e-05 -4.652 -4.657 -0.005 -4.13 + H+ 4.641e-10 4.593e-10 -9.333 -9.338 -0.005 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 9.271e-08 - Al(OH)4- 9.269e-08 9.171e-08 -7.033 -7.038 -0.005 (0) +Al 9.244e-08 + Al(OH)4- 9.242e-08 9.144e-08 -7.034 -7.039 -0.005 (0) Al(OH)3 2.228e-11 2.228e-11 -10.652 -10.652 0.000 (0) - Al(OH)2+ 6.997e-14 6.923e-14 -13.155 -13.160 -0.005 (0) - AlOH+2 4.220e-18 4.044e-18 -17.375 -17.393 -0.018 -27.78 - Al+3 2.049e-22 1.864e-22 -21.688 -21.730 -0.041 -44.48 -H(0) 8.028e-40 - H2 4.014e-40 4.014e-40 -39.396 -39.396 0.000 28.61 -K 8.444e-05 - K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005 8.91 -O(0) 5.174e-14 - O2 2.587e-14 2.587e-14 -13.587 -13.587 0.000 30.40 -Si 2.533e-04 - H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000 52.08 - H3SiO4- 6.221e-05 6.155e-05 -4.206 -4.211 -0.005 27.95 - H2SiO4-2 9.541e-09 9.144e-09 -8.020 -8.039 -0.018 (0) + 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 -27.78 + Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -44.48 +H(0) 2.131e-40 + H2 1.066e-40 1.066e-40 -39.972 -39.972 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) 7.342e-13 + O2 3.671e-13 3.671e-13 -12.435 -12.435 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 + H2SiO4-2 9.490e-09 9.095e-09 -8.023 -8.041 -0.018 (0) ------------------------------Saturation indices------------------------------- @@ -3024,12 +3024,12 @@ Si 2.533e-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) -36.30 -39.40 -3.10 H2 + H2(g) -36.87 -39.97 -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) -10.69 -13.59 -2.89 O2 + O2(g) -9.54 -12.44 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3046,19 +3046,19 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - K-feldspar -6.426e-05 1.940e+00 K-feldspar 1 + K-feldspar -6.428e-05 1.940e+00 K-feldspar 1 ----------------------------------User print----------------------------------- Transition Time K-feldspar LA(K/H) LA(H4SiO4) reacted (moles) -A: Gibbsite 1100 1.4048e-07 3.5743e-01 -6.3763e+00 -B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5605e+00 -5.1950e+00 -C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8348e+00 -5.1944e+00 -D: Kaolinite -> K-mica 1.5869e+06 2.0070e-05 4.4080e+00 -4.4658e+00 -E: Kaolinite -> K-mica 2.5972e+06 3.2791e-05 4.4100e+00 -4.2509e+00 -F: K-mica -> K-feldspar 4.7808e+07 1.9072e-04 5.4878e+00 -3.5539e+00 +A: Gibbsite 1100 1.4048e-07 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e-06 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e-06 2.8317e+00 -5.1945e+00 +D: Kaolinite -> K-mica 1.5967e+06 2.0194e-05 4.4080e+00 -4.4630e+00 +E: Kaolinite -> K-mica 2.6017e+06 3.2848e-05 4.4087e+00 -4.2499e+00 +F: K-mica -> K-feldspar 4.7638e+07 1.9074e-04 5.4868e+00 -3.5536e+00 -------------------------------Phase assemblage-------------------------------- @@ -3066,21 +3066,21 @@ F: K-mica -> K-feldspar 4.7808e+07 1.9072e-04 5.4878e+00 -3.5539e+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 6.361e-05 2.143e-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------------------------------ Elements Molality Moles - Al 5.988e-08 5.988e-08 + Al 5.973e-08 5.973e-08 K 1.273e-04 1.273e-04 - Si 3.818e-04 3.818e-04 + Si 3.819e-04 3.819e-04 ----------------------------Description of solution---------------------------- - pH = 9.389 Charge balance - pe = 8.907 Adjusted to redox equilibrium + pH = 9.388 Charge balance + pe = 9.033 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 14 Density (g/cm3) = 0.99707 Volume (L) = 1.00298 @@ -3091,9 +3091,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.240e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 1790 + Iterations = 4540 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -3102,25 +3102,25 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.488e-05 2.455e-05 -4.604 -4.610 -0.006 -4.10 - H+ 4.134e-10 4.082e-10 -9.384 -9.389 -0.006 0.00 + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.091e-10 -9.383 -9.388 -0.006 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 5.988e-08 - Al(OH)4- 5.987e-08 5.909e-08 -7.223 -7.228 -0.006 (0) +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.591e-14 3.545e-14 -13.445 -13.450 -0.006 (0) - AlOH+2 1.945e-18 1.846e-18 -17.711 -17.734 -0.023 -27.77 - Al+3 8.513e-23 7.586e-23 -22.070 -22.120 -0.050 -44.46 -H(0) 3.615e-40 - H2 1.808e-40 1.808e-40 -39.743 -39.743 0.000 28.61 + 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 -27.77 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -44.46 +H(0) 2.036e-40 + H2 1.018e-40 1.018e-40 -39.992 -39.992 0.000 28.61 K 1.273e-04 - K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.91 -O(0) 2.551e-13 - O2 1.276e-13 1.276e-13 -12.894 -12.894 0.000 30.40 -Si 3.818e-04 - H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000 52.08 - H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006 27.95 - H2SiO4-2 1.773e-08 1.683e-08 -7.751 -7.774 -0.023 (0) + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +O(0) 8.044e-13 + O2 4.022e-13 4.022e-13 -12.396 -12.396 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 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) ------------------------------Saturation indices------------------------------- @@ -3129,12 +3129,12 @@ Si 3.818e-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) -36.64 -39.74 -3.10 H2 + H2(g) -36.89 -39.99 -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 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -10.00 -12.89 -2.89 O2 + O2(g) -9.50 -12.40 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3187,54 +3187,54 @@ Initial solution 1. Elements Molality Moles - Al 2.514e-04 2.514e-04 Equilibrium with Gibbsite + Al 2.515e-04 2.515e-04 Equilibrium with Gibbsite K 1.039e-03 1.039e-03 Equilibrium with K_H - Si 6.660e-06 6.660e-06 Equilibrium with K-mica + Si 6.661e-06 6.661e-06 Equilibrium with K-mica ----------------------------Description of solution---------------------------- pH = 11.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 276 + Specific Conductance (uS/cm, 25 oC) = 278 Density (g/cm3) = 0.99712 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.169e-03 + Ionic strength = 1.175e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.054e-03 + Total alkalinity (eq/kg) = 2.064e-03 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.600e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.12 + Electrical balance (eq) = -2.704e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 Iterations = 5 Total H = 1.110145e+02 - Total O = 5.550829e+01 + Total O = 5.550830e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.042e-03 1.002e-03 -2.982 -2.999 -0.017 -4.08 + OH- 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 -4.10 H+ 1.037e-11 1.000e-11 -10.984 -11.000 -0.016 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -Al 2.514e-04 - Al(OH)4- 2.514e-04 2.420e-04 -3.600 -3.616 -0.017 (0) +Al 2.515e-04 + Al(OH)4- 2.515e-04 2.420e-04 -3.600 -3.616 -0.017 (0) Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.052e-14 8.715e-14 -13.043 -13.060 -0.016 (0) - AlOH+2 1.294e-19 1.112e-19 -18.888 -18.954 -0.066 -27.68 - Al+3 1.555e-25 1.120e-25 -24.808 -24.951 -0.143 -44.26 + Al(OH)2+ 9.053e-14 8.715e-14 -13.043 -13.060 -0.016 (0) + AlOH+2 1.294e-19 1.112e-19 -18.888 -18.954 -0.066 -27.69 + Al+3 1.556e-25 1.120e-25 -24.808 -24.951 -0.143 -44.29 H(0) 1.416e-33 H2 7.078e-34 7.079e-34 -33.150 -33.150 0.000 28.61 K 1.039e-03 - K+ 1.039e-03 1.000e-03 -2.983 -3.000 -0.017 8.93 + K+ 1.039e-03 1.000e-03 -2.983 -3.000 -0.017 9.01 O(0) 1.663e-26 O2 8.315e-27 8.317e-27 -26.080 -26.080 0.000 30.40 -Si 6.660e-06 +Si 6.661e-06 H3SiO4- 6.208e-06 5.974e-06 -5.207 -5.224 -0.017 27.98 H4SiO4 4.050e-07 4.051e-07 -6.393 -6.392 0.000 52.08 - H2SiO4-2 4.728e-08 4.064e-08 -7.325 -7.391 -0.066 (0) + H2SiO4-2 4.730e-08 4.064e-08 -7.325 -7.391 -0.066 (0) ------------------------------Saturation indices------------------------------- @@ -3274,7 +3274,7 @@ Initial solution 2. Activity of water = 1.000 Ionic strength = 1.333e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.168e-07 + Total alkalinity (eq/kg) = 1.178e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -3289,19 +3289,19 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.044e-07 1.002e-07 -6.981 -6.999 -0.018 -4.07 + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 2.741e-08 Al(OH)4- 2.521e-08 2.420e-08 -7.598 -7.616 -0.018 (0) Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) Al(OH)2+ 9.074e-10 8.716e-10 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.67 - Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -44.24 + AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.68 + Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -44.27 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 8.94 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 6.390e-06 @@ -3347,7 +3347,7 @@ Initial solution 3. Activity of water = 1.000 Ionic strength = 1.333e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.853e-07 + Total alkalinity (eq/kg) = 9.863e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -3362,19 +3362,19 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.044e-07 1.002e-07 -6.981 -6.999 -0.018 -4.07 + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Al 2.731e-10 Al(OH)4- 2.512e-10 2.412e-10 -9.600 -9.618 -0.018 (0) Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) Al(OH)2+ 9.042e-12 8.685e-12 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.67 - Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -44.24 + AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.68 + Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -44.27 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 8.94 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 6.412e-04 @@ -3392,7 +3392,7 @@ Si 6.412e-04 H2(g) -22.05 -25.15 -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-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -39.19 -42.08 -2.89 O2 @@ -3435,19 +3435,19 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol + OH- 1.025e-07 1.007e-07 -6.989 -6.997 -0.008 -4.12 H+ 1.018e-07 1.000e-07 -6.992 -7.000 -0.008 0.00 - OH- 1.015e-07 9.967e-08 -6.994 -7.001 -0.008 -4.09 H2O 5.551e+01 9.946e-01 1.744 -0.002 0.000 18.07 Al 5.251e-13 Al(OH)4- 4.821e-13 4.736e-13 -12.317 -12.325 -0.008 (0) Al(OH)3 2.526e-14 2.526e-14 -13.598 -13.597 0.000 (0) Al(OH)2+ 1.755e-14 1.724e-14 -13.756 -13.763 -0.008 (0) AlOH+2 2.374e-16 2.212e-16 -15.624 -15.655 -0.031 -27.75 - Al+3 2.619e-18 2.239e-18 -17.582 -17.650 -0.068 -44.42 + Al+3 2.619e-18 2.239e-18 -17.582 -17.650 -0.068 -44.43 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 1.018e-08 - K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 8.92 + K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 8.99 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.085 -42.085 0.000 30.40 Si 3.205e-01 @@ -3515,53 +3515,53 @@ Initial solution 1. Elements Molality Moles Al 2.513e-06 2.513e-06 Equilibrium with K-feldspar - K 1.042e-03 1.042e-03 Equilibrium with K_H + K 1.043e-03 1.043e-03 Equilibrium with K_H Si 6.703e-04 6.703e-04 Equilibrium with K-mica ----------------------------Description of solution---------------------------- pH = 11.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 276 + Specific Conductance (uS/cm, 25 oC) = 278 Density (g/cm3) = 0.99714 Volume (L) = 1.00301 Activity of water = 1.000 - Ionic strength = 1.367e-03 + Ionic strength = 1.372e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.689e-03 + Total alkalinity (eq/kg) = 1.700e-03 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.392e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.46 + Electrical balance (eq) = -6.497e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 Iterations = 5 Total H = 1.110155e+02 - Total O = 5.550995e+01 + Total O = 5.550996e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.045e-03 1.002e-03 -2.981 -2.999 -0.018 -4.07 + OH- 1.055e-03 1.012e-03 -2.977 -2.995 -0.018 -4.10 H+ 1.040e-11 1.000e-11 -10.983 -11.000 -0.017 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 2.513e-06 Al(OH)4- 2.513e-06 2.412e-06 -5.600 -5.618 -0.018 (0) Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.046e-16 8.685e-16 -15.044 -15.061 -0.018 (0) - AlOH+2 1.304e-21 1.108e-21 -20.885 -20.955 -0.071 -27.67 - Al+3 1.587e-27 1.116e-27 -26.799 -26.952 -0.153 -44.24 + Al(OH)2+ 9.047e-16 8.685e-16 -15.043 -15.061 -0.018 (0) + AlOH+2 1.305e-21 1.108e-21 -20.884 -20.955 -0.071 -27.68 + Al+3 1.588e-27 1.116e-27 -26.799 -26.952 -0.153 -44.27 H(0) 1.415e-33 H2 7.077e-34 7.079e-34 -33.150 -33.150 0.000 28.61 -K 1.042e-03 - K+ 1.042e-03 1.000e-03 -2.982 -3.000 -0.018 8.94 +K 1.043e-03 + K+ 1.043e-03 1.000e-03 -2.982 -3.000 -0.018 9.01 O(0) 1.663e-26 O2 8.314e-27 8.317e-27 -26.080 -26.080 0.000 30.40 Si 6.703e-04 - H3SiO4- 6.248e-04 5.995e-04 -3.204 -3.222 -0.018 27.98 + H3SiO4- 6.249e-04 5.995e-04 -3.204 -3.222 -0.018 27.98 H4SiO4 4.064e-05 4.066e-05 -4.391 -4.391 0.000 52.08 - H2SiO4-2 4.800e-06 4.078e-06 -5.319 -5.390 -0.071 (0) + H2SiO4-2 4.801e-06 4.078e-06 -5.319 -5.390 -0.071 (0) ------------------------------Saturation indices------------------------------- @@ -3601,7 +3601,7 @@ Initial solution 2. Activity of water = 1.000 Ionic strength = 1.333e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.853e-07 + Total alkalinity (eq/kg) = 9.863e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -3616,19 +3616,19 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.044e-07 1.002e-07 -6.981 -6.999 -0.018 -4.07 + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Al 2.731e-10 Al(OH)4- 2.512e-10 2.412e-10 -9.600 -9.618 -0.018 (0) Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) Al(OH)2+ 9.042e-12 8.685e-12 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.67 - Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -44.24 + AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.68 + Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -44.27 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 8.94 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 6.412e-04 @@ -3646,7 +3646,7 @@ Si 6.412e-04 H2(g) -22.05 -25.15 -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-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -39.19 -42.08 -2.89 O2 @@ -3674,7 +3674,7 @@ Initial solution 3. Activity of water = 1.000 Ionic strength = 1.333e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.168e-07 + Total alkalinity (eq/kg) = 1.178e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 @@ -3689,19 +3689,19 @@ Initial solution 3. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.044e-07 1.002e-07 -6.981 -6.999 -0.018 -4.07 + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 2.741e-08 Al(OH)4- 2.521e-08 2.420e-08 -7.598 -7.616 -0.018 (0) Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) Al(OH)2+ 9.074e-10 8.716e-10 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.67 - Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -44.24 + AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.68 + Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -44.27 H(0) 1.415e-25 H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 2.666e-03 - K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 8.94 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 6.390e-06 @@ -3745,14 +3745,14 @@ Initial solution 4. Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.224e-07 + Ionic strength = 1.229e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.121e-07 + Total alkalinity (eq/kg) = 1.131e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.295e-08 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.37 + Electrical balance (eq) = -2.394e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 Iterations = 6 Total H = 1.110125e+02 Total O = 5.550624e+01 @@ -3762,7 +3762,7 @@ Initial solution 4. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 Al 2.638e-08 @@ -3774,7 +3774,7 @@ Al 2.638e-08 H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 K 1.000e-08 - K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 8.90 + K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 8.98 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 Si 6.392e-06 @@ -3808,7 +3808,7 @@ End of simulation. Reading input data for simulation 12. ------------------------------------- ------------------------------- -End of Run after 0.81 Seconds. ------------------------------- +----------------------------- +End of Run after 1.2 Seconds. +----------------------------- diff --git a/ex6A-B.sel b/ex6A-B.sel index a83b8cd5..bf6f5853 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 6.99952 4 -1.0000e+03 -6.9995e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00585 10.3888 -7.5737e+00 -7.0058e+00 -7.0971e+00 1.0000e+01 -2.6696e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8042 -10.6822 -14.6852 - 3 react 1 -99 0 1 8.21212 9.18252 -5.6625e+00 -8.2121e+00 -5.1950e+00 1.7823e-06 1.7823e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8584 -5.8614 - 4 react 1 -99 0 1 9.10872 8.28591 -4.7007e+00 -9.1087e+00 -4.4668e+00 0.0000e+00 0.0000e+00 9.7196e-06 9.7196e-06 1.0000e+01 -2.0024e-05 0.0000e+00 0.0000e+00 -0.7282 -0.0000 -0.0000 -2.5466 - 5 react 1 -99 0 1 9.38917 8.00542 -3.9009e+00 -9.3892e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3608e-05 6.3608e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000 - 6 react 1 -99 0 1 8.35368 9.04097 -5.5204e+00 -8.3537e+00 -5.1950e+00 1.0000e+01 -3.0233e-06 1.0000e+00 1.2372e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5747 -5.5777 - 7 react 1 -99 0 1 9.06981 -3.25856 -4.6618e+00 -9.0698e+00 -4.2520e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2696e-05 1.0000e+00 1.0790e-05 0.0000e+00 0.0000e+00 -0.9430 0.0000 0.0000 -2.1170 - 8 react 1 -99 0 1 7.0312 -1.25576 -7.3981e+00 -7.0312e+00 -6.9215e+00 1.1879e-08 1.1879e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9544 -13.9574 - 8 react 1 -99 0 2 7.10551 11.4642 -7.0971e+00 -7.1055e+00 -6.6206e+00 4.7153e-08 4.7153e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6764 -12.6794 - 8 react 1 -99 0 3 7.24081 -1.23107 -6.7961e+00 -7.2408e+00 -6.3199e+00 1.1605e-07 1.1605e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3379 -11.3409 - 8 react 1 -99 0 4 7.45103 -1.5913 -6.4952e+00 -7.4510e+00 -6.0195e+00 2.4999e-07 2.4999e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9257 -9.9287 - 8 react 1 -99 0 5 7.7142 -2.00473 -6.1942e+00 -7.7142e+00 -5.7200e+00 5.1310e-07 5.1310e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4630 -8.4660 - 8 react 1 -99 0 6 7.89513 9.81143 -6.0005e+00 -7.8951e+00 -5.5279e+00 8.0828e-07 8.0828e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5120 -7.5150 - 8 react 1 -99 0 7 8.17766 9.60482 -5.6997e+00 -8.1777e+00 -5.2314e+00 1.6337e-06 1.6337e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0392 -6.0422 - 8 react 1 -99 0 8 8.48365 -2.7691 -5.3990e+00 -8.4837e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7122e-06 1.7122e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3233 -5.1080 - 8 react 1 -99 0 9 8.77841 8.98237 -5.0983e+00 -8.7784e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6948e-06 3.6948e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7279 -3.9741 - 8 react 1 -99 0 10 9.03436 -3.37687 -4.7979e+00 -9.0344e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7009e-06 7.7009e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 -0.0000 -0.1716 -2.8873 - 8 react 1 -99 0 11 9.07184 8.47361 -4.6638e+00 -9.0718e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.3753e-07 5.3753e-07 1.0197e-05 1.0197e-05 0.0000e+00 0.0000e+00 -0.9334 0.0000 0.0000 -2.1361 - 8 react 1 -99 0 12 9.22498 8.39642 -4.3726e+00 -9.2250e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3542 -0.2962 0.0000 -1.2945 - 8 react 1 -99 0 13 9.30439 -3.515 -4.1800e+00 -9.3044e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6211 -0.4776 -0.0000 -0.7607 - 8 react 1 -99 0 14 9.38917 8.43763 -3.9009e+00 -9.3892e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3608e-05 6.3608e-05 9.1162e-06 9.1162e-06 -2.0015 -0.7202 -0.0000 0.0000 + 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 10.3683 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 + 3 react 1 -99 0 1 8.20884 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 8.26454 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98388 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 0.0000 + 6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.5776 -5.5806 + 7 react 1 -99 0 1 9.06827 -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 -1.2503 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.4530 -9.9565 -13.9595 + 8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6787 -12.6817 + 8 react 1 -99 0 3 7.2381 -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 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 9.60696 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 + 8 react 1 -99 0 8 8.48037 -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 8.98492 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 -0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -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 8.46953 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.39579 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51488 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43825 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 diff --git a/ex6C.sel b/ex6C.sel index 7d2bb979..0c2df93d 100644 --- a/ex6C.sel +++ b/ex6C.sel @@ -1,12 +1,12 @@ pH+log[K] log[H4SiO4] -6.0002e+00 -1.2524e+01 -1.8975e+00 -8.4212e+00 - -8.5316e-01 -7.3798e+00 - 3.5743e-01 -6.3763e+00 - 2.1820e+00 -5.3818e+00 - 4.1357e+00 -4.6004e+00 - 5.2612e+00 -3.7187e+00 - 5.4882e+00 -3.5536e+00 + -8.5318e-01 -7.3798e+00 + 3.5642e-01 -6.3763e+00 + 2.1790e+00 -5.3817e+00 + 4.1326e+00 -4.6001e+00 + 5.2599e+00 -3.7183e+00 + 5.4872e+00 -3.5533e+00 8.0000e+00 -6.3924e+00 4.4080e+00 -5.1950e+00 4.4080e+00 -3.1935e+00 diff --git a/ex7.out b/ex7.out index 0a00eba7..c72d4cd7 100644 --- a/ex7.out +++ b/ex7.out @@ -78,14 +78,14 @@ Initial solution 1. Density (g/cm3) = 0.99704 Volume (L) = 1.00297 Activity of water = 1.000 - Ionic strength = 1.002e-07 + Ionic strength = 1.007e-07 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.208e-10 + Total alkalinity (eq/kg) = 1.217e-09 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.208e-10 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -95,7 +95,7 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11 + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 H(0) 1.416e-25 @@ -139,9 +139,9 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.519e-03 ----------------------------Description of solution---------------------------- pH = 6.966 Charge balance - pe = -1.483 Adjusted to redox equilibrium + pe = -1.244 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99738 + Density (g/cm3) = 0.99739 Volume (L) = 1.00333 Activity of water = 1.000 Ionic strength = 7.331e-03 @@ -149,7 +149,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.519e-03 Total alkalinity (eq/kg) = 5.038e-03 Total CO2 (mol/kg) = 6.124e-03 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.110124e+02 @@ -161,25 +161,25 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.519e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.172e-07 1.082e-07 -6.931 -6.966 -0.035 0.00 - OH- 1.015e-07 9.262e-08 -6.994 -7.033 -0.040 -4.02 + OH- 1.025e-07 9.354e-08 -6.989 -7.029 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 3.688e-23 - CH4 3.688e-23 3.694e-23 -22.433 -22.432 0.001 32.22 +C(-4) 4.520e-25 + CH4 4.520e-25 4.528e-25 -24.345 -24.344 0.001 32.22 C(4) 6.124e-03 - HCO3- 4.915e-03 4.504e-03 -2.308 -2.346 -0.038 24.65 + HCO3- 4.915e-03 4.504e-03 -2.308 -2.346 -0.038 24.66 CO2 1.094e-03 1.096e-03 -2.961 -2.960 0.001 30.26 - CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.72 + CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CO3-2 2.768e-06 1.952e-06 -5.558 -5.709 -0.152 -3.78 + CO3-2 2.768e-06 1.952e-06 -5.558 -5.709 -0.152 -4.16 Ca 2.519e-03 - Ca+2 2.407e-03 1.697e-03 -2.618 -2.770 -0.152 -17.29 - CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.72 + Ca+2 2.407e-03 1.697e-03 -2.618 -2.770 -0.152 -17.97 + CaHCO3+ 1.063e-04 9.750e-05 -3.974 -4.011 -0.037 9.71 CaCO3 5.555e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.836e-09 2.602e-09 -8.547 -8.585 -0.037 (0) -H(0) 1.530e-14 - H2 7.649e-15 7.662e-15 -14.116 -14.116 0.001 28.61 + CaOH+ 2.847e-09 2.602e-09 -8.546 -8.585 -0.039 (0) +H(0) 5.090e-15 + H2 2.545e-15 2.549e-15 -14.594 -14.594 0.001 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.150 -64.149 0.001 30.40 + O2 0.000e+00 0.000e+00 -63.194 -63.193 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -187,11 +187,11 @@ O(0) 0.000e+00 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -19.59 -22.43 -2.84 CH4 + CH4(g) -21.50 -24.34 -2.84 CH4 CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.01 -14.12 -3.10 H2 + H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -61.26 -64.15 -2.89 O2 + O2(g) -60.30 -63.19 -2.89 O2 ------------------ @@ -298,9 +298,9 @@ Reaction 1. Total CO2 (mol/kg) = 6.624e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 + Iterations = 29 Total H = 1.110146e+02 Total O = 5.552198e+01 @@ -310,21 +310,21 @@ Reaction 1. Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.608e-07 1.484e-07 -6.794 -6.829 -0.035 0.00 - OH- 7.403e-08 6.753e-08 -7.131 -7.171 -0.040 -4.02 + OH- 7.477e-08 6.820e-08 -7.126 -7.166 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.001e-04 CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 32.22 C(4) 6.624e-03 - HCO3- 4.988e-03 4.569e-03 -2.302 -2.340 -0.038 24.65 + HCO3- 4.988e-03 4.569e-03 -2.302 -2.340 -0.038 24.67 CO2 1.522e-03 1.525e-03 -2.818 -2.817 0.001 30.26 - CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.73 + CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.71 CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60 - CO3-2 2.051e-06 1.444e-06 -5.688 -5.840 -0.152 -3.77 + CO3-2 2.051e-06 1.444e-06 -5.688 -5.840 -0.152 -4.15 Ca 2.519e-03 - Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.29 - CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.73 + Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.97 + CaHCO3+ 1.077e-04 9.876e-05 -3.968 -4.005 -0.038 9.71 CaCO3 4.103e-06 4.110e-06 -5.387 -5.386 0.001 -14.60 - CaOH+ 2.065e-09 1.894e-09 -8.685 -8.723 -0.038 (0) + CaOH+ 2.074e-09 1.894e-09 -8.683 -8.723 -0.039 (0) H(0) 8.547e-10 H2 4.273e-10 4.281e-10 -9.369 -9.368 0.001 28.61 N(-3) 6.986e-05 @@ -335,7 +335,7 @@ N(0) 1.388e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.352 -62.393 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.704 -84.745 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -84.704 -84.745 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.644 -73.643 0.001 30.40 @@ -400,9 +400,9 @@ Reaction 1. Total CO2 (mol/kg) = 7.124e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 12 Total H = 1.110169e+02 Total O = 5.552298e+01 @@ -412,21 +412,21 @@ Reaction 1. Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.034e-07 1.876e-07 -6.692 -6.727 -0.035 0.00 - OH- 5.858e-08 5.341e-08 -7.232 -7.272 -0.040 -4.02 + OH- 5.916e-08 5.394e-08 -7.228 -7.268 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.000e-03 CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 32.22 C(4) 7.124e-03 - HCO3- 5.059e-03 4.632e-03 -2.296 -2.334 -0.038 24.65 + HCO3- 5.059e-03 4.632e-03 -2.296 -2.334 -0.038 24.67 CO2 1.951e-03 1.954e-03 -2.710 -2.709 0.001 30.26 - CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.73 + CaHCO3+ 1.090e-04 9.996e-05 -3.962 -4.000 -0.038 9.71 CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60 - CO3-2 1.647e-06 1.158e-06 -5.783 -5.936 -0.153 -3.77 + CO3-2 1.647e-06 1.158e-06 -5.783 -5.936 -0.153 -4.15 Ca 2.519e-03 - Ca+2 2.407e-03 1.691e-03 -2.619 -2.772 -0.153 -17.29 - CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.73 + Ca+2 2.407e-03 1.691e-03 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.090e-04 9.996e-05 -3.962 -4.000 -0.038 9.71 CaCO3 3.285e-06 3.290e-06 -5.484 -5.483 0.001 -14.60 - CaOH+ 1.631e-09 1.496e-09 -8.787 -8.825 -0.038 (0) + CaOH+ 1.638e-09 1.496e-09 -8.786 -8.825 -0.039 (0) H(0) 9.552e-10 H2 4.776e-10 4.784e-10 -9.321 -9.320 0.001 28.61 N(-3) 1.398e-04 @@ -437,7 +437,7 @@ N(0) 2.490e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.400 -62.440 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.800 -84.840 -0.041 29.50 + NO3- 0.000e+00 0.000e+00 -84.800 -84.840 -0.041 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.741 -73.740 0.001 30.40 @@ -516,9 +516,9 @@ N2(g) -3.59 2.586e-04 1.000 0.000e+00 1.864e-08 1.864e-08 Total CO2 (mol/kg) = 7.619e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 17 Total H = 1.110188e+02 Total O = 5.552397e+01 @@ -528,21 +528,21 @@ N2(g) -3.59 2.586e-04 1.000 0.000e+00 1.864e-08 1.864e-08 Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.444e-07 2.254e-07 -6.612 -6.647 -0.035 0.00 - OH- 4.878e-08 4.446e-08 -7.312 -7.352 -0.040 -4.02 + OH- 4.926e-08 4.490e-08 -7.307 -7.348 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.428e-03 CH4 1.428e-03 1.431e-03 -2.845 -2.844 0.001 32.22 C(4) 7.619e-03 - HCO3- 5.129e-03 4.695e-03 -2.290 -2.328 -0.038 24.66 + HCO3- 5.129e-03 4.695e-03 -2.290 -2.328 -0.038 24.67 CO2 2.375e-03 2.380e-03 -2.624 -2.624 0.001 30.26 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.73 + CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.71 CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60 - CO3-2 1.391e-06 9.770e-07 -5.857 -6.010 -0.153 -3.77 + CO3-2 1.391e-06 9.770e-07 -5.857 -6.010 -0.153 -4.15 Ca 2.519e-03 - Ca+2 2.406e-03 1.688e-03 -2.619 -2.773 -0.154 -17.29 - CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.73 + Ca+2 2.406e-03 1.688e-03 -2.619 -2.773 -0.154 -17.96 + CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.71 CaCO3 2.766e-06 2.771e-06 -5.558 -5.557 0.001 -14.60 - CaOH+ 1.356e-09 1.243e-09 -8.868 -8.906 -0.038 (0) + CaOH+ 1.362e-09 1.243e-09 -8.866 -8.906 -0.040 (0) H(0) 9.940e-10 H2 4.970e-10 4.979e-10 -9.304 -9.303 0.001 28.61 N(-3) 2.096e-04 @@ -553,7 +553,7 @@ N(0) 3.444e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.435 -62.475 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.852 -84.893 -0.041 29.50 + NO3- 0.000e+00 0.000e+00 -84.852 -84.893 -0.041 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.775 -73.774 0.001 30.40 @@ -623,7 +623,7 @@ N2(g) -3.41 3.926e-04 1.000 0.000e+00 2.340e-07 2.340e-07 pH = 6.587 Charge balance pe = -3.502 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 469 - Density (g/cm3) = 0.99740 + Density (g/cm3) = 0.99741 Volume (L) = 1.00359 Activity of water = 1.000 Ionic strength = 7.606e-03 @@ -632,9 +632,9 @@ N2(g) -3.41 3.926e-04 1.000 0.000e+00 2.340e-07 2.340e-07 Total CO2 (mol/kg) = 8.076e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 17 Total H = 1.110189e+02 Total O = 5.552487e+01 @@ -644,21 +644,21 @@ N2(g) -3.41 3.926e-04 1.000 0.000e+00 2.340e-07 2.340e-07 Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.807e-07 2.587e-07 -6.552 -6.587 -0.035 0.00 - OH- 4.251e-08 3.873e-08 -7.372 -7.412 -0.040 -4.01 + OH- 4.293e-08 3.912e-08 -7.367 -7.408 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.412e-03 CH4 1.412e-03 1.414e-03 -2.850 -2.849 0.001 32.22 C(4) 8.076e-03 - HCO3- 5.198e-03 4.757e-03 -2.284 -2.323 -0.039 24.66 + HCO3- 5.198e-03 4.757e-03 -2.284 -2.323 -0.039 24.67 CO2 2.762e-03 2.767e-03 -2.559 -2.558 0.001 30.26 - CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.73 + CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.72 CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60 - CO3-2 1.229e-06 8.623e-07 -5.910 -6.064 -0.154 -3.77 + CO3-2 1.229e-06 8.623e-07 -5.910 -6.064 -0.154 -4.15 Ca 2.519e-03 - Ca+2 2.405e-03 1.685e-03 -2.619 -2.773 -0.154 -17.29 - CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.73 + Ca+2 2.405e-03 1.685e-03 -2.619 -2.773 -0.154 -17.96 + CaHCO3+ 1.116e-04 1.023e-04 -3.952 -3.990 -0.038 9.72 CaCO3 2.437e-06 2.441e-06 -5.613 -5.612 0.001 -14.60 - CaOH+ 1.180e-09 1.081e-09 -8.928 -8.966 -0.038 (0) + CaOH+ 1.184e-09 1.081e-09 -8.926 -8.966 -0.040 (0) H(0) 9.544e-10 H2 4.772e-10 4.781e-10 -9.321 -9.321 0.001 28.61 N(-3) 2.790e-04 @@ -669,7 +669,7 @@ N(0) 5.230e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.377 -62.418 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.777 -84.818 -0.041 29.50 + NO3- 0.000e+00 0.000e+00 -84.777 -84.818 -0.041 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.740 -73.739 0.001 30.40 @@ -740,7 +740,7 @@ N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06 pe = -3.317 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 479 Density (g/cm3) = 0.99744 - Volume (L) = 1.00372 + Volume (L) = 1.00371 Activity of water = 1.000 Ionic strength = 7.872e-03 Mass of water (kg) = 9.999e-01 @@ -748,9 +748,9 @@ N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06 Total CO2 (mol/kg) = 9.779e-03 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 17 Total H = 1.110193e+02 Total O = 5.552821e+01 @@ -760,21 +760,21 @@ N2(g) -2.98 1.042e-03 1.000 0.000e+00 2.922e-06 2.922e-06 Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.058e-07 3.737e-07 -6.392 -6.428 -0.036 0.00 - OH- 2.948e-08 2.682e-08 -7.531 -7.572 -0.041 -4.01 + OH- 2.977e-08 2.708e-08 -7.526 -7.567 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.351e-03 CH4 1.351e-03 1.354e-03 -2.869 -2.868 0.001 32.22 C(4) 9.779e-03 - HCO3- 5.469e-03 4.998e-03 -2.262 -2.301 -0.039 24.66 + HCO3- 5.469e-03 4.998e-03 -2.262 -2.301 -0.039 24.67 CO2 4.192e-03 4.199e-03 -2.378 -2.377 0.001 30.26 - CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.73 + CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.72 CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60 - CO3-2 8.993e-07 6.273e-07 -6.046 -6.203 -0.156 -3.76 + CO3-2 8.993e-07 6.273e-07 -6.046 -6.203 -0.156 -4.14 Ca 2.519e-03 - Ca+2 2.401e-03 1.674e-03 -2.620 -2.776 -0.157 -17.28 - CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.73 + Ca+2 2.401e-03 1.674e-03 -2.620 -2.776 -0.157 -17.96 + CaHCO3+ 1.166e-04 1.067e-04 -3.933 -3.972 -0.039 9.72 CaCO3 1.760e-06 1.764e-06 -5.754 -5.754 0.001 -14.60 - CaOH+ 8.121e-10 7.431e-10 -9.090 -9.129 -0.039 (0) + CaOH+ 8.155e-10 7.431e-10 -9.089 -9.129 -0.040 (0) H(0) 8.505e-10 H2 4.253e-10 4.260e-10 -9.371 -9.371 0.001 28.61 N(-3) 5.528e-04 @@ -785,7 +785,7 @@ N(0) 1.388e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.249 -62.291 -0.042 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.599 -84.640 -0.042 29.51 + NO3- 0.000e+00 0.000e+00 -84.599 -84.640 -0.042 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.640 -73.639 0.001 30.40 @@ -864,7 +864,7 @@ N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.185e-05 2.185e-05 Total CO2 (mol/kg) = 1.264e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 19 Total H = 1.110202e+02 @@ -876,21 +876,21 @@ N2(g) -2.55 2.827e-03 1.000 0.000e+00 2.185e-05 2.185e-05 Species Molality Activity Molality Activity Gamma cm3/mol H+ 5.808e-07 5.337e-07 -6.236 -6.273 -0.037 0.00 - OH- 2.069e-08 1.878e-08 -7.684 -7.726 -0.042 -4.01 + OH- 2.090e-08 1.896e-08 -7.680 -7.722 -0.042 -4.04 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 C(-4) 1.252e-03 CH4 1.252e-03 1.254e-03 -2.903 -2.902 0.001 32.22 C(4) 1.264e-02 CO2 6.531e-03 6.543e-03 -2.185 -2.184 0.001 30.26 - HCO3- 5.980e-03 5.452e-03 -2.223 -2.263 -0.040 24.66 - CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.73 + HCO3- 5.980e-03 5.452e-03 -2.223 -2.263 -0.040 24.67 + CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.72 CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 - CO3-2 6.936e-07 4.792e-07 -6.159 -6.319 -0.161 -3.75 + CO3-2 6.936e-07 4.792e-07 -6.159 -6.319 -0.161 -4.13 Ca 2.519e-03 - Ca+2 2.392e-03 1.651e-03 -2.621 -2.782 -0.161 -17.28 - CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.73 + Ca+2 2.392e-03 1.651e-03 -2.621 -2.782 -0.161 -17.95 + CaHCO3+ 1.258e-04 1.149e-04 -3.900 -3.940 -0.040 9.72 CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 - CaOH+ 5.623e-10 5.134e-10 -9.250 -9.290 -0.040 (0) + CaOH+ 5.648e-10 5.134e-10 -9.248 -9.290 -0.041 (0) H(0) 7.467e-10 H2 3.734e-10 3.741e-10 -9.428 -9.427 0.001 28.61 N(-3) 1.073e-03 @@ -901,7 +901,7 @@ N(0) 3.766e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -62.101 -62.144 -0.043 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.394 -84.437 -0.043 29.51 + NO3- 0.000e+00 0.000e+00 -84.394 -84.437 -0.043 29.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.527 -73.526 0.001 30.40 @@ -971,7 +971,7 @@ N2(g) -2.11 7.836e-03 1.000 0.000e+00 1.507e-04 1.507e-04 pH = 6.159 Charge balance pe = -2.993 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 531 - Density (g/cm3) = 0.99759 + Density (g/cm3) = 0.99760 Volume (L) = 1.00420 Activity of water = 1.000 Ionic strength = 9.201e-03 @@ -980,9 +980,9 @@ N2(g) -2.11 7.836e-03 1.000 0.000e+00 1.507e-04 1.507e-04 Total CO2 (mol/kg) = 1.661e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 + Iterations = 27 Total H = 1.110219e+02 Total O = 5.554158e+01 @@ -992,21 +992,21 @@ N2(g) -2.11 7.836e-03 1.000 0.000e+00 1.507e-04 1.507e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.574e-07 6.938e-07 -6.121 -6.159 -0.038 0.00 - OH- 1.598e-08 1.444e-08 -7.796 -7.840 -0.044 -4.00 + OH- 1.614e-08 1.459e-08 -7.792 -7.836 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 1.115e-03 CH4 1.115e-03 1.117e-03 -2.953 -2.952 0.001 32.22 C(4) 1.661e-02 CO2 9.646e-03 9.667e-03 -2.016 -2.015 0.001 30.26 - HCO3- 6.822e-03 6.196e-03 -2.166 -2.208 -0.042 24.67 - CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.73 + HCO3- 6.822e-03 6.196e-03 -2.166 -2.208 -0.042 24.68 + CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.72 CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60 - CO3-2 6.156e-07 4.189e-07 -6.211 -6.378 -0.167 -3.74 + CO3-2 6.156e-07 4.189e-07 -6.211 -6.378 -0.167 -4.12 Ca 2.519e-03 - Ca+2 2.377e-03 1.617e-03 -2.624 -2.791 -0.168 -17.26 - CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.73 + Ca+2 2.377e-03 1.617e-03 -2.624 -2.791 -0.168 -17.94 + CaHCO3+ 1.405e-04 1.278e-04 -3.852 -3.894 -0.041 9.72 CaCO3 1.135e-06 1.137e-06 -5.945 -5.944 0.001 -14.60 - CaOH+ 4.250e-10 3.866e-10 -9.372 -9.413 -0.041 (0) + CaOH+ 4.270e-10 3.866e-10 -9.370 -9.413 -0.043 (0) H(0) 6.578e-10 H2 3.289e-10 3.296e-10 -9.483 -9.482 0.001 28.61 N(-3) 1.928e-03 @@ -1017,7 +1017,7 @@ N(0) 1.044e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.910 -61.954 -0.045 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -84.148 -84.193 -0.045 29.51 + NO3- 0.000e+00 0.000e+00 -84.148 -84.193 -0.045 29.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.417 -73.416 0.001 30.40 @@ -1096,9 +1096,9 @@ N2(g) -1.76 1.724e-02 1.000 0.000e+00 7.973e-04 7.973e-04 Total CO2 (mol/kg) = 2.052e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 24 Total H = 1.110244e+02 Total O = 5.554953e+01 @@ -1108,21 +1108,21 @@ N2(g) -1.76 1.724e-02 1.000 0.000e+00 7.973e-04 7.973e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 8.800e-07 8.035e-07 -6.055 -6.095 -0.040 0.00 - OH- 1.386e-08 1.247e-08 -7.858 -7.904 -0.046 -4.00 + OH- 1.400e-08 1.259e-08 -7.854 -7.900 -0.046 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 9.770e-04 CH4 9.770e-04 9.792e-04 -3.010 -3.009 0.001 32.22 C(4) 2.052e-02 CO2 1.263e-02 1.266e-02 -1.899 -1.898 0.001 30.26 - HCO3- 7.741e-03 7.003e-03 -2.111 -2.155 -0.044 24.67 - CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.74 + HCO3- 7.741e-03 7.003e-03 -2.111 -2.155 -0.044 24.69 + CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.72 CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60 - CO3-2 6.103e-07 4.088e-07 -6.214 -6.389 -0.174 -3.72 + CO3-2 6.103e-07 4.088e-07 -6.214 -6.389 -0.174 -4.10 Ca 2.519e-03 - Ca+2 2.362e-03 1.581e-03 -2.627 -2.801 -0.174 -17.25 - CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.74 + Ca+2 2.362e-03 1.581e-03 -2.627 -2.801 -0.174 -17.93 + CaHCO3+ 1.559e-04 1.413e-04 -3.807 -3.850 -0.043 9.72 CaCO3 1.083e-06 1.086e-06 -5.965 -5.964 0.001 -14.60 - CaOH+ 3.602e-10 3.264e-10 -9.443 -9.486 -0.043 (0) + CaOH+ 3.621e-10 3.264e-10 -9.441 -9.486 -0.045 (0) H(0) 5.949e-10 H2 2.975e-10 2.982e-10 -9.527 -9.526 0.001 28.61 N(-3) 2.863e-03 @@ -1133,7 +1133,7 @@ N(0) 2.295e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.735 -61.782 -0.047 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.930 -83.976 -0.047 29.52 + NO3- 0.000e+00 0.000e+00 -83.930 -83.976 -0.047 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.330 -73.329 0.001 30.40 @@ -1212,9 +1212,9 @@ N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.636e-03 2.636e-03 Total CO2 (mol/kg) = 2.305e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 + Iterations = 20 Total H = 1.110278e+02 Total O = 5.555556e+01 @@ -1223,22 +1223,22 @@ N2(g) -1.59 2.565e-02 1.001 0.000e+00 2.636e-03 2.636e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.498e-07 8.656e-07 -6.022 -6.063 -0.040 0.00 - OH- 1.290e-08 1.157e-08 -7.889 -7.937 -0.047 -3.99 + H+ 9.498e-07 8.655e-07 -6.022 -6.063 -0.040 0.00 + OH- 1.303e-08 1.169e-08 -7.885 -7.932 -0.047 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 8.840e-04 CH4 8.840e-04 8.861e-04 -3.054 -3.053 0.001 32.22 C(4) 2.305e-02 CO2 1.457e-02 1.461e-02 -1.837 -1.835 0.001 30.26 - HCO3- 8.312e-03 7.502e-03 -2.080 -2.125 -0.045 24.68 - CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.74 + HCO3- 8.312e-03 7.502e-03 -2.080 -2.125 -0.045 24.69 + CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.73 CaCO3 1.063e-06 1.066e-06 -5.973 -5.972 0.001 -14.60 - CO3-2 6.126e-07 4.065e-07 -6.213 -6.391 -0.178 -3.71 + CO3-2 6.126e-07 4.065e-07 -6.213 -6.391 -0.178 -4.08 Ca 2.519e-03 - Ca+2 2.353e-03 1.560e-03 -2.628 -2.807 -0.178 -17.25 - CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.74 + Ca+2 2.353e-03 1.560e-03 -2.628 -2.807 -0.178 -17.92 + CaHCO3+ 1.652e-04 1.493e-04 -3.782 -3.826 -0.044 9.73 CaCO3 1.063e-06 1.066e-06 -5.973 -5.972 0.001 -14.60 - CaOH+ 3.307e-10 2.990e-10 -9.481 -9.524 -0.044 (0) + CaOH+ 3.325e-10 2.990e-10 -9.478 -9.524 -0.046 (0) H(0) 5.598e-10 H2 2.799e-10 2.806e-10 -9.553 -9.552 0.001 28.61 N(-3) 3.443e-03 @@ -1249,7 +1249,7 @@ N(0) 3.415e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.809 -83.856 -0.048 29.52 + NO3- 0.000e+00 0.000e+00 -83.809 -83.856 -0.048 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.278 -73.277 0.001 30.40 @@ -1328,9 +1328,9 @@ N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.860e-03 6.860e-03 Total CO2 (mol/kg) = 2.445e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 29 Total H = 1.110335e+02 Total O = 5.556092e+01 @@ -1340,21 +1340,21 @@ N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.860e-03 6.860e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 9.895e-07 9.009e-07 -6.005 -6.045 -0.041 0.00 - OH- 1.241e-08 1.112e-08 -7.906 -7.954 -0.048 -3.99 + OH- 1.253e-08 1.123e-08 -7.902 -7.950 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 8.304e-04 CH4 8.304e-04 8.325e-04 -3.081 -3.080 0.001 32.22 C(4) 2.445e-02 CO2 1.568e-02 1.572e-02 -1.805 -1.804 0.001 30.26 - HCO3- 8.603e-03 7.756e-03 -2.065 -2.110 -0.045 24.68 - CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.74 + HCO3- 8.603e-03 7.756e-03 -2.065 -2.110 -0.045 24.70 + CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.73 CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60 - CO3-2 6.113e-07 4.038e-07 -6.214 -6.394 -0.180 -3.70 + CO3-2 6.113e-07 4.038e-07 -6.214 -6.394 -0.180 -4.08 Ca 2.519e-03 - Ca+2 2.348e-03 1.550e-03 -2.629 -2.810 -0.180 -17.24 - CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.74 + Ca+2 2.348e-03 1.550e-03 -2.629 -2.810 -0.180 -17.91 + CaHCO3+ 1.698e-04 1.534e-04 -3.770 -3.814 -0.044 9.73 CaCO3 1.049e-06 1.051e-06 -5.979 -5.978 0.001 -14.60 - CaOH+ 3.160e-10 2.854e-10 -9.500 -9.545 -0.044 (0) + CaOH+ 3.178e-10 2.854e-10 -9.498 -9.545 -0.047 (0) H(0) 5.410e-10 H2 2.705e-10 2.712e-10 -9.568 -9.567 0.001 28.61 N(-3) 3.739e-03 @@ -1365,7 +1365,7 @@ N(0) 4.106e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.595 -61.643 -0.048 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.749 -83.797 -0.048 29.52 + NO3- 0.000e+00 0.000e+00 -83.749 -83.797 -0.048 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.248 -73.247 0.001 30.40 @@ -1444,9 +1444,9 @@ N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02 Total CO2 (mol/kg) = 2.515e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 23 Total H = 1.110446e+02 Total O = 5.556770e+01 @@ -1456,21 +1456,21 @@ N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.010e-06 9.192e-07 -5.996 -6.037 -0.041 0.00 - OH- 1.217e-08 1.090e-08 -7.915 -7.963 -0.048 -3.99 + OH- 1.229e-08 1.101e-08 -7.910 -7.958 -0.048 -4.03 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 C(-4) 8.032e-04 CH4 8.032e-04 8.052e-04 -3.095 -3.094 0.001 32.22 C(4) 2.515e-02 CO2 1.624e-02 1.628e-02 -1.789 -1.788 0.001 30.26 - HCO3- 8.739e-03 7.874e-03 -2.059 -2.104 -0.045 24.68 - CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.74 + HCO3- 8.739e-03 7.874e-03 -2.059 -2.104 -0.045 24.70 + CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.73 CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60 - CO3-2 6.095e-07 4.018e-07 -6.215 -6.396 -0.181 -3.70 + CO3-2 6.095e-07 4.018e-07 -6.215 -6.396 -0.181 -4.08 Ca 2.519e-03 - Ca+2 2.346e-03 1.545e-03 -2.630 -2.811 -0.181 -17.24 - CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.74 + Ca+2 2.346e-03 1.545e-03 -2.630 -2.811 -0.181 -17.91 + CaHCO3+ 1.720e-04 1.552e-04 -3.765 -3.809 -0.044 9.73 CaCO3 1.040e-06 1.043e-06 -5.983 -5.982 0.001 -14.60 - CaOH+ 3.089e-10 2.788e-10 -9.510 -9.555 -0.044 (0) + CaOH+ 3.106e-10 2.788e-10 -9.508 -9.555 -0.047 (0) H(0) 5.318e-10 H2 2.659e-10 2.666e-10 -9.575 -9.574 0.001 28.61 N(-3) 3.878e-03 @@ -1481,7 +1481,7 @@ N(0) 4.460e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.574 -61.623 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.720 -83.769 -0.049 29.52 + NO3- 0.000e+00 0.000e+00 -83.720 -83.769 -0.049 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.233 -73.232 0.001 30.40 @@ -1560,9 +1560,9 @@ N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.300e-02 3.300e-02 Total CO2 (mol/kg) = 2.550e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.10 - Electrical balance (eq) = -2.202e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 33 Total H = 1.110665e+02 Total O = 5.557929e+01 @@ -1572,21 +1572,21 @@ N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.300e-02 3.300e-02 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.021e-06 9.285e-07 -5.991 -6.032 -0.041 0.00 - OH- 1.205e-08 1.079e-08 -7.919 -7.967 -0.048 -3.99 + OH- 1.217e-08 1.090e-08 -7.915 -7.963 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 C(-4) 7.896e-04 CH4 7.896e-04 7.916e-04 -3.103 -3.101 0.001 32.22 C(4) 2.550e-02 CO2 1.652e-02 1.656e-02 -1.782 -1.781 0.001 30.26 - HCO3- 8.803e-03 7.930e-03 -2.055 -2.101 -0.045 24.68 - CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.74 + HCO3- 8.803e-03 7.930e-03 -2.055 -2.101 -0.045 24.70 + CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.73 CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 - CO3-2 6.083e-07 4.006e-07 -6.216 -6.397 -0.181 -3.70 + CO3-2 6.083e-07 4.006e-07 -6.216 -6.397 -0.181 -4.08 Ca 2.518e-03 - Ca+2 2.344e-03 1.543e-03 -2.630 -2.812 -0.182 -17.24 - CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.74 + Ca+2 2.344e-03 1.543e-03 -2.630 -2.812 -0.182 -17.91 + CaHCO3+ 1.730e-04 1.561e-04 -3.762 -3.807 -0.045 9.73 CaCO3 1.035e-06 1.038e-06 -5.985 -5.984 0.001 -14.60 - CaOH+ 3.054e-10 2.756e-10 -9.515 -9.560 -0.045 (0) + CaOH+ 3.071e-10 2.756e-10 -9.513 -9.560 -0.047 (0) H(0) 5.273e-10 H2 2.636e-10 2.643e-10 -9.579 -9.578 0.001 28.61 N(-3) 3.944e-03 @@ -1597,7 +1597,7 @@ N(0) 4.636e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.565 -61.613 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.707 -83.756 -0.049 29.52 + NO3- 0.000e+00 0.000e+00 -83.707 -83.756 -0.049 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.226 -73.225 0.001 30.40 @@ -1669,7 +1669,7 @@ Total pressure: 0.06 atmospheres ---------------------------------- Component log P P Initial Final Delta -CH4(g) -19.59 2.573e-20 2.439e-20 2.439e-20 0.000e+00 +CH4(g) -21.50 3.154e-22 2.989e-22 2.989e-22 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 @@ -1715,7 +1715,7 @@ Total pressure: 0.06 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -3.26 5.529e-04 1.000 2.439e-20 5.243e-04 5.243e-04 +CH4(g) -3.26 5.529e-04 1.000 2.989e-22 5.243e-04 5.243e-04 CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.560e-04 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05 @@ -1742,9 +1742,9 @@ N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05 Total CO2 (mol/kg) = 6.142e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.06 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 24 Total H = 1.110125e+02 Total O = 5.552103e+01 @@ -1754,21 +1754,21 @@ N2(g) -4.45 3.529e-05 1.000 0.000e+00 3.347e-05 3.347e-05 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.188e-07 1.097e-07 -6.925 -6.960 -0.035 0.00 - OH- 1.001e-07 9.137e-08 -6.999 -7.039 -0.040 -4.02 + OH- 1.011e-07 9.227e-08 -6.995 -7.035 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 7.925e-07 CH4 7.925e-07 7.939e-07 -6.101 -6.100 0.001 32.22 C(4) 6.142e-03 - HCO3- 4.918e-03 4.507e-03 -2.308 -2.346 -0.038 24.65 + HCO3- 4.918e-03 4.507e-03 -2.308 -2.346 -0.038 24.66 CO2 1.110e-03 1.112e-03 -2.955 -2.954 0.001 30.25 - CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.72 + CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.71 CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61 - CO3-2 2.733e-06 1.927e-06 -5.563 -5.715 -0.152 -3.78 + CO3-2 2.733e-06 1.927e-06 -5.563 -5.715 -0.152 -4.17 Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.30 - CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.72 + Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.063e-04 9.755e-05 -3.973 -4.011 -0.037 9.71 CaCO3 5.483e-06 5.492e-06 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.797e-09 2.567e-09 -8.553 -8.591 -0.037 (0) + CaOH+ 2.809e-09 2.567e-09 -8.552 -8.591 -0.039 (0) H(0) 1.846e-10 H2 9.228e-11 9.244e-11 -10.035 -10.034 0.001 28.61 N(-3) 3.018e-06 @@ -1779,7 +1779,7 @@ N(0) 4.703e-08 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.458 -61.498 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.144 -83.184 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.144 -83.184 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.313 -72.312 0.001 30.40 @@ -1831,7 +1831,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.96 1.106e-03 1.000 2.439e-20 1.049e-03 1.049e-03 +CH4(g) -2.96 1.106e-03 1.000 2.989e-22 1.049e-03 1.049e-03 CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.115e-04 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.367e-05 N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05 @@ -1858,9 +1858,9 @@ N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05 Total CO2 (mol/kg) = 6.162e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 + Iterations = 29 Total H = 1.110126e+02 Total O = 5.552112e+01 @@ -1870,21 +1870,21 @@ N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.206e-07 1.113e-07 -6.919 -6.954 -0.035 0.00 - OH- 9.871e-08 9.007e-08 -7.006 -7.045 -0.040 -4.02 + OH- 9.969e-08 9.096e-08 -7.001 -7.041 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 1.585e-06 CH4 1.585e-06 1.588e-06 -5.800 -5.799 0.001 32.22 C(4) 6.162e-03 - HCO3- 4.921e-03 4.509e-03 -2.308 -2.346 -0.038 24.65 + HCO3- 4.921e-03 4.509e-03 -2.308 -2.346 -0.038 24.66 CO2 1.126e-03 1.128e-03 -2.948 -2.948 0.001 30.25 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.72 + CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CO3-2 2.696e-06 1.901e-06 -5.569 -5.721 -0.152 -3.78 + CO3-2 2.696e-06 1.901e-06 -5.569 -5.721 -0.152 -4.17 Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.30 - CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.72 + Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.758e-09 2.530e-09 -8.559 -8.597 -0.037 (0) + CaOH+ 2.769e-09 2.530e-09 -8.558 -8.597 -0.039 (0) H(0) 2.187e-10 H2 1.093e-10 1.095e-10 -9.961 -9.960 0.001 28.61 N(-3) 5.594e-06 @@ -1895,7 +1895,7 @@ N(0) 9.437e-08 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.423 -61.463 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.183 -83.223 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.183 -83.223 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.460 -72.459 0.001 30.40 @@ -1947,7 +1947,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.78 1.659e-03 1.000 2.439e-20 1.573e-03 1.573e-03 +CH4(g) -2.78 1.659e-03 1.000 2.989e-22 1.573e-03 1.573e-03 CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.367e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.397e-05 N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 @@ -1965,7 +1965,7 @@ N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 pH = 6.948 Charge balance pe = -3.564 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 + Density (g/cm3) = 0.99735 Volume (L) = 1.00338 Activity of water = 1.000 Ionic strength = 7.339e-03 @@ -1974,9 +1974,9 @@ N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 Total CO2 (mol/kg) = 6.181e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 28 Total H = 1.110127e+02 Total O = 5.552120e+01 @@ -1986,21 +1986,21 @@ N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.223e-07 1.128e-07 -6.913 -6.948 -0.035 0.00 - OH- 9.732e-08 8.881e-08 -7.012 -7.052 -0.040 -4.02 + OH- 9.829e-08 8.969e-08 -7.007 -7.047 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 2.378e-06 CH4 2.378e-06 2.382e-06 -5.624 -5.623 0.001 32.22 C(4) 6.181e-03 - HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.65 + HCO3- 4.924e-03 4.512e-03 -2.308 -2.346 -0.038 24.66 CO2 1.143e-03 1.145e-03 -2.942 -2.941 0.001 30.25 - CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.72 + CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.71 CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CO3-2 2.659e-06 1.875e-06 -5.575 -5.727 -0.152 -3.78 + CO3-2 2.659e-06 1.875e-06 -5.575 -5.727 -0.152 -4.17 Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.30 - CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.72 + Ca+2 2.407e-03 1.696e-03 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.064e-04 9.765e-05 -3.973 -4.010 -0.037 9.71 CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.719e-09 2.495e-09 -8.566 -8.603 -0.037 (0) + CaOH+ 2.730e-09 2.495e-09 -8.564 -8.603 -0.039 (0) H(0) 2.411e-10 H2 1.206e-10 1.208e-10 -9.919 -9.918 0.001 28.61 N(-3) 8.051e-06 @@ -2011,7 +2011,7 @@ N(0) 1.418e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.405 -61.445 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.207 -83.247 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.207 -83.247 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.545 -72.544 0.001 30.40 @@ -2063,7 +2063,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.66 2.212e-03 1.000 2.439e-20 2.098e-03 2.098e-03 +CH4(g) -2.66 2.212e-03 1.000 2.989e-22 2.098e-03 2.098e-03 CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.427e-05 N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04 @@ -2081,8 +2081,8 @@ N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04 pH = 6.942 Charge balance pe = -3.572 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 - Volume (L) = 1.00339 + Density (g/cm3) = 0.99735 + Volume (L) = 1.00338 Activity of water = 1.000 Ionic strength = 7.341e-03 Mass of water (kg) = 1.000e+00 @@ -2090,9 +2090,9 @@ N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04 Total CO2 (mol/kg) = 6.200e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 + Iterations = 27 Total H = 1.110128e+02 Total O = 5.552129e+01 @@ -2102,21 +2102,21 @@ N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.240e-07 1.144e-07 -6.907 -6.942 -0.035 0.00 - OH- 9.598e-08 8.758e-08 -7.018 -7.058 -0.040 -4.02 + OH- 9.693e-08 8.845e-08 -7.014 -7.053 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 3.171e-06 CH4 3.171e-06 3.176e-06 -5.499 -5.498 0.001 32.22 C(4) 6.200e-03 - HCO3- 4.926e-03 4.514e-03 -2.307 -2.345 -0.038 24.65 + HCO3- 4.926e-03 4.514e-03 -2.307 -2.345 -0.038 24.66 CO2 1.159e-03 1.161e-03 -2.936 -2.935 0.001 30.25 - CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.72 + CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 - CO3-2 2.624e-06 1.850e-06 -5.581 -5.733 -0.152 -3.78 + CO3-2 2.624e-06 1.850e-06 -5.581 -5.733 -0.152 -4.17 Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.30 - CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.72 + Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.065e-04 9.769e-05 -3.973 -4.010 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.681e-09 2.460e-09 -8.572 -8.609 -0.037 (0) + CaOH+ 2.692e-09 2.460e-09 -8.570 -8.609 -0.039 (0) H(0) 2.582e-10 H2 1.291e-10 1.293e-10 -9.889 -9.888 0.001 28.61 N(-3) 1.045e-05 @@ -2127,7 +2127,7 @@ N(0) 1.893e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.392 -61.433 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.224 -83.264 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.224 -83.264 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.604 -72.603 0.001 30.40 @@ -2179,7 +2179,7 @@ Total pressure: 0.07 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.35 4.425e-03 1.000 2.439e-20 4.196e-03 4.196e-03 +CH4(g) -2.35 4.425e-03 1.000 2.989e-22 4.196e-03 4.196e-03 CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.645e-03 H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.547e-05 N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04 @@ -2198,7 +2198,7 @@ N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04 pe = -3.584 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 458 Density (g/cm3) = 0.99735 - Volume (L) = 1.00340 + Volume (L) = 1.00339 Activity of water = 1.000 Ionic strength = 7.351e-03 Mass of water (kg) = 1.000e+00 @@ -2206,9 +2206,9 @@ N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04 Total CO2 (mol/kg) = 6.276e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.07 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 26 Total H = 1.110132e+02 Total O = 5.552165e+01 @@ -2218,21 +2218,21 @@ N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.308e-07 1.207e-07 -6.883 -6.918 -0.035 0.00 - OH- 9.096e-08 8.300e-08 -7.041 -7.081 -0.040 -4.02 + OH- 9.187e-08 8.382e-08 -7.037 -7.077 -0.040 -4.05 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 C(-4) 6.342e-06 CH4 6.342e-06 6.353e-06 -5.198 -5.197 0.001 32.22 C(4) 6.276e-03 - HCO3- 4.936e-03 4.523e-03 -2.307 -2.345 -0.038 24.65 + HCO3- 4.936e-03 4.523e-03 -2.307 -2.345 -0.038 24.66 CO2 1.226e-03 1.228e-03 -2.912 -2.911 0.001 30.25 - CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.72 + CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.71 CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CO3-2 2.492e-06 1.757e-06 -5.603 -5.755 -0.152 -3.78 + CO3-2 2.492e-06 1.757e-06 -5.603 -5.755 -0.152 -4.16 Ca 2.519e-03 - Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.30 - CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.72 + Ca+2 2.407e-03 1.696e-03 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.067e-04 9.787e-05 -3.972 -4.009 -0.037 9.71 CaCO3 4.997e-06 5.005e-06 -5.301 -5.301 0.001 -14.61 - CaOH+ 2.541e-09 2.331e-09 -8.595 -8.632 -0.037 (0) + CaOH+ 2.551e-09 2.331e-09 -8.593 -8.632 -0.039 (0) H(0) 3.028e-10 H2 1.514e-10 1.517e-10 -9.820 -9.819 0.001 28.61 N(-3) 1.982e-05 @@ -2243,7 +2243,7 @@ N(0) 3.793e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.369 -61.409 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.270 -83.310 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.270 -83.310 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.743 -72.742 0.001 30.40 @@ -2295,7 +2295,7 @@ Total pressure: 0.08 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -2.05 8.850e-03 1.000 2.439e-20 8.393e-03 8.393e-03 +CH4(g) -2.05 8.850e-03 1.000 2.989e-22 8.393e-03 8.393e-03 CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.290e-03 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.787e-05 N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04 @@ -2322,9 +2322,9 @@ N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04 Total CO2 (mol/kg) = 6.428e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.08 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110141e+02 Total O = 5.552236e+01 @@ -2334,21 +2334,21 @@ N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.445e-07 1.333e-07 -6.840 -6.875 -0.035 0.00 - OH- 8.240e-08 7.517e-08 -7.084 -7.124 -0.040 -4.02 + OH- 8.322e-08 7.592e-08 -7.080 -7.120 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.268e-05 CH4 1.268e-05 1.271e-05 -4.897 -4.896 0.001 32.22 C(4) 6.428e-03 - HCO3- 4.956e-03 4.541e-03 -2.305 -2.343 -0.038 24.65 + HCO3- 4.956e-03 4.541e-03 -2.305 -2.343 -0.038 24.66 CO2 1.359e-03 1.361e-03 -2.867 -2.866 0.001 30.25 - CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.72 + CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.71 CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CO3-2 2.267e-06 1.597e-06 -5.645 -5.797 -0.152 -3.78 + CO3-2 2.267e-06 1.597e-06 -5.645 -5.797 -0.152 -4.16 Ca 2.519e-03 - Ca+2 2.407e-03 1.695e-03 -2.618 -2.771 -0.152 -17.30 - CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.72 + Ca+2 2.407e-03 1.695e-03 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.071e-04 9.821e-05 -3.970 -4.008 -0.037 9.71 CaCO3 4.542e-06 4.550e-06 -5.343 -5.342 0.001 -14.61 - CaOH+ 2.300e-09 2.110e-09 -8.638 -8.676 -0.037 (0) + CaOH+ 2.310e-09 2.110e-09 -8.636 -8.676 -0.039 (0) H(0) 3.509e-10 H2 1.755e-10 1.758e-10 -9.756 -9.755 0.001 28.61 N(-3) 3.862e-05 @@ -2359,7 +2359,7 @@ N(0) 7.592e-07 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.357 -61.397 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.322 -83.362 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.322 -83.362 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.871 -72.870 0.001 30.40 @@ -2411,7 +2411,7 @@ Total pressure: 0.10 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.75 1.770e-02 1.000 2.439e-20 1.679e-02 1.679e-02 +CH4(g) -1.75 1.770e-02 1.000 2.989e-22 1.679e-02 1.679e-02 CO2(g) -1.33 4.697e-02 0.999 2.997e-02 4.455e-02 1.458e-02 H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.267e-05 N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03 @@ -2438,9 +2438,9 @@ N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03 Total CO2 (mol/kg) = 6.735e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.10 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 24 Total H = 1.110159e+02 Total O = 5.552377e+01 @@ -2450,21 +2450,21 @@ N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.713e-07 1.581e-07 -6.766 -6.801 -0.035 0.00 - OH- 6.950e-08 6.339e-08 -7.158 -7.198 -0.040 -4.02 + OH- 7.019e-08 6.402e-08 -7.154 -7.194 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 2.537e-05 CH4 2.537e-05 2.541e-05 -4.596 -4.595 0.001 32.22 C(4) 6.735e-03 - HCO3- 4.997e-03 4.577e-03 -2.301 -2.339 -0.038 24.65 + HCO3- 4.997e-03 4.577e-03 -2.301 -2.339 -0.038 24.66 CO2 1.624e-03 1.627e-03 -2.789 -2.789 0.001 30.25 - CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.72 + CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.71 CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61 - CO3-2 1.929e-06 1.358e-06 -5.715 -5.867 -0.152 -3.78 + CO3-2 1.929e-06 1.358e-06 -5.715 -5.867 -0.152 -4.16 Ca 2.519e-03 - Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.30 - CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.72 + Ca+2 2.407e-03 1.694e-03 -2.618 -2.771 -0.153 -17.97 + CaHCO3+ 1.078e-04 9.892e-05 -3.967 -4.005 -0.038 9.71 CaCO3 3.857e-06 3.864e-06 -5.414 -5.413 0.001 -14.61 - CaOH+ 1.939e-09 1.778e-09 -8.713 -8.750 -0.038 (0) + CaOH+ 1.946e-09 1.778e-09 -8.711 -8.750 -0.039 (0) H(0) 3.991e-10 H2 1.996e-10 1.999e-10 -9.700 -9.699 0.001 28.61 N(-3) 7.850e-05 @@ -2475,7 +2475,7 @@ N(0) 1.517e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.364 -61.405 -0.040 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.385 -83.426 -0.040 29.50 + NO3- 0.000e+00 0.000e+00 -83.385 -83.426 -0.040 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -72.982 -72.982 0.001 30.40 @@ -2527,7 +2527,7 @@ Total pressure: 0.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.45 3.539e-02 1.000 2.439e-20 3.357e-02 3.357e-02 +CH4(g) -1.45 3.539e-02 1.000 2.989e-22 3.357e-02 3.357e-02 CO2(g) -1.21 6.233e-02 0.999 2.997e-02 5.912e-02 2.915e-02 H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.225e-05 N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03 @@ -2554,9 +2554,9 @@ N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03 Total CO2 (mol/kg) = 7.356e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.13 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 25 Total H = 1.110195e+02 Total O = 5.552662e+01 @@ -2566,21 +2566,21 @@ N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.235e-07 2.061e-07 -6.651 -6.686 -0.035 0.00 - OH- 5.334e-08 4.863e-08 -7.273 -7.313 -0.040 -4.02 + OH- 5.387e-08 4.911e-08 -7.269 -7.309 -0.040 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 5.071e-05 CH4 5.071e-05 5.080e-05 -4.295 -4.294 0.001 32.22 C(4) 7.356e-03 - HCO3- 5.087e-03 4.658e-03 -2.294 -2.332 -0.038 24.65 + HCO3- 5.087e-03 4.658e-03 -2.294 -2.332 -0.038 24.67 CO2 2.155e-03 2.159e-03 -2.667 -2.666 0.001 30.25 - CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.72 + CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.71 CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61 - CO3-2 1.508e-06 1.060e-06 -5.822 -5.975 -0.153 -3.78 + CO3-2 1.508e-06 1.060e-06 -5.822 -5.975 -0.153 -4.16 Ca 2.519e-03 - Ca+2 2.406e-03 1.690e-03 -2.619 -2.772 -0.153 -17.29 - CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.72 + Ca+2 2.406e-03 1.690e-03 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.096e-04 1.004e-04 -3.960 -3.998 -0.038 9.71 CaCO3 3.005e-06 3.010e-06 -5.522 -5.521 0.001 -14.61 - CaOH+ 1.484e-09 1.361e-09 -8.828 -8.866 -0.038 (0) + CaOH+ 1.490e-09 1.361e-09 -8.827 -8.866 -0.039 (0) H(0) 4.422e-10 H2 2.211e-10 2.215e-10 -9.655 -9.655 0.001 28.61 N(-3) 1.685e-04 @@ -2591,7 +2591,7 @@ N(0) 3.026e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.396 -61.437 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.462 -83.502 -0.041 29.50 + NO3- 0.000e+00 0.000e+00 -83.462 -83.502 -0.041 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.072 -73.071 0.001 30.40 @@ -2643,7 +2643,7 @@ Total pressure: 0.20 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -1.16 6.909e-02 1.000 2.439e-20 6.554e-02 6.554e-02 +CH4(g) -1.16 6.909e-02 1.000 2.989e-22 6.554e-02 6.554e-02 CO2(g) -1.04 9.158e-02 0.999 2.997e-02 8.688e-02 5.691e-02 H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.048e-05 N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03 @@ -2670,9 +2670,9 @@ N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03 Total CO2 (mol/kg) = 8.568e-03 Temperature (deg C) = 25.00 Pressure (atm) = 0.20 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 28 Total H = 1.110263e+02 Total O = 5.553208e+01 @@ -2682,21 +2682,21 @@ N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.164e-07 2.915e-07 -6.500 -6.535 -0.036 0.00 - OH- 3.774e-08 3.437e-08 -7.423 -7.464 -0.041 -4.02 + OH- 3.812e-08 3.471e-08 -7.419 -7.460 -0.041 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 9.899e-05 CH4 9.899e-05 9.916e-05 -4.004 -4.004 0.001 32.22 C(4) 8.568e-03 - HCO3- 5.287e-03 4.836e-03 -2.277 -2.315 -0.039 24.65 + HCO3- 5.287e-03 4.836e-03 -2.277 -2.315 -0.039 24.67 CO2 3.165e-03 3.170e-03 -2.500 -2.499 0.001 30.25 - CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.72 + CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.71 CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60 - CO3-2 1.111e-06 7.780e-07 -5.954 -6.109 -0.155 -3.77 + CO3-2 1.111e-06 7.780e-07 -5.954 -6.109 -0.155 -4.16 Ca 2.519e-03 - Ca+2 2.403e-03 1.681e-03 -2.619 -2.774 -0.155 -17.29 - CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.72 + Ca+2 2.403e-03 1.681e-03 -2.619 -2.774 -0.155 -17.97 + CaHCO3+ 1.133e-04 1.037e-04 -3.946 -3.984 -0.038 9.71 CaCO3 2.194e-06 2.197e-06 -5.659 -5.658 0.001 -14.60 - CaOH+ 1.045e-09 9.570e-10 -8.981 -9.019 -0.038 (0) + CaOH+ 1.049e-09 9.570e-10 -8.979 -9.019 -0.040 (0) H(0) 4.747e-10 H2 2.374e-10 2.378e-10 -9.625 -9.624 0.001 28.61 N(-3) 3.699e-04 @@ -2707,7 +2707,7 @@ N(0) 5.881e-06 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.448 -61.490 -0.041 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.545 -83.586 -0.041 29.51 + NO3- 0.000e+00 0.000e+00 -83.545 -83.586 -0.041 29.58 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.133 -73.133 0.001 30.40 @@ -2759,7 +2759,7 @@ Total pressure: 0.33 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.86 1.381e-01 0.999 2.439e-20 1.310e-01 1.310e-01 +CH4(g) -0.86 1.381e-01 0.999 2.989e-22 1.310e-01 1.310e-01 CO2(g) -0.82 1.514e-01 0.998 2.997e-02 1.437e-01 1.138e-01 H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04 N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03 @@ -2777,7 +2777,7 @@ N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03 pH = 6.354 Charge balance pe = -3.127 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 490 - Density (g/cm3) = 0.99745 + Density (g/cm3) = 0.99746 Volume (L) = 1.00398 Activity of water = 1.000 Ionic strength = 8.159e-03 @@ -2786,9 +2786,9 @@ N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03 Total CO2 (mol/kg) = 1.112e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.33 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 29 Total H = 1.110405e+02 Total O = 5.554334e+01 @@ -2798,21 +2798,21 @@ N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03 Species Molality Activity Molality Activity Gamma cm3/mol H+ 4.817e-07 4.430e-07 -6.317 -6.354 -0.036 0.00 - OH- 2.490e-08 2.262e-08 -7.604 -7.646 -0.042 -4.01 + OH- 2.515e-08 2.284e-08 -7.600 -7.641 -0.042 -4.05 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 1.977e-04 CH4 1.977e-04 1.981e-04 -3.704 -3.703 0.001 32.22 C(4) 1.112e-02 - HCO3- 5.762e-03 5.259e-03 -2.239 -2.279 -0.040 24.66 + HCO3- 5.762e-03 5.259e-03 -2.239 -2.279 -0.040 24.67 CO2 5.229e-03 5.239e-03 -2.282 -2.281 0.001 30.25 - CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.73 + CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.72 CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60 - CO3-2 8.025e-07 5.567e-07 -6.096 -6.254 -0.159 -3.76 + CO3-2 8.025e-07 5.567e-07 -6.096 -6.254 -0.159 -4.14 Ca 2.518e-03 - Ca+2 2.395e-03 1.660e-03 -2.621 -2.780 -0.159 -17.28 - CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.73 + Ca+2 2.395e-03 1.660e-03 -2.621 -2.780 -0.159 -17.96 + CaHCO3+ 1.219e-04 1.114e-04 -3.914 -3.953 -0.039 9.72 CaCO3 1.550e-06 1.553e-06 -5.810 -5.809 0.001 -14.60 - CaOH+ 6.804e-10 6.218e-10 -9.167 -9.206 -0.039 (0) + CaOH+ 6.834e-10 6.218e-10 -9.165 -9.206 -0.041 (0) H(0) 4.977e-10 H2 2.489e-10 2.493e-10 -9.604 -9.603 0.001 28.61 N(-3) 8.522e-04 @@ -2823,7 +2823,7 @@ N(0) 1.168e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.511 -61.553 -0.042 25.02 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.628 -83.670 -0.042 29.51 + NO3- 0.000e+00 0.000e+00 -83.628 -83.670 -0.042 29.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.175 -73.174 0.001 30.40 @@ -2875,7 +2875,7 @@ Total pressure: 0.60 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.56 2.758e-01 0.999 2.439e-20 2.620e-01 2.620e-01 +CH4(g) -0.56 2.758e-01 0.999 2.989e-22 2.620e-01 2.620e-01 CO2(g) -0.57 2.709e-01 0.997 2.997e-02 2.574e-01 2.274e-01 H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04 N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02 @@ -2902,9 +2902,9 @@ N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02 Total CO2 (mol/kg) = 1.629e-02 Temperature (deg C) = 25.00 Pressure (atm) = 0.60 - Electrical balance (eq) = -2.201e-10 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 + Iterations = 29 Total H = 1.110690e+02 Total O = 5.556594e+01 @@ -2914,21 +2914,21 @@ N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02 Species Molality Activity Molality Activity Gamma cm3/mol H+ 7.350e-07 6.733e-07 -6.134 -6.172 -0.038 0.00 - OH- 1.647e-08 1.488e-08 -7.783 -7.827 -0.044 -4.01 + OH- 1.663e-08 1.503e-08 -7.779 -7.823 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 3.947e-04 CH4 3.947e-04 3.955e-04 -3.404 -3.403 0.001 32.22 C(4) 1.629e-02 CO2 9.340e-03 9.359e-03 -2.030 -2.029 0.001 30.26 - HCO3- 6.804e-03 6.180e-03 -2.167 -2.209 -0.042 24.67 - CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.73 + HCO3- 6.804e-03 6.180e-03 -2.167 -2.209 -0.042 24.68 + CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.72 CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60 - CO3-2 6.324e-07 4.304e-07 -6.199 -6.366 -0.167 -3.74 + CO3-2 6.324e-07 4.304e-07 -6.199 -6.366 -0.167 -4.12 Ca 2.518e-03 - Ca+2 2.377e-03 1.616e-03 -2.624 -2.791 -0.167 -17.27 - CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.73 + Ca+2 2.377e-03 1.616e-03 -2.624 -2.791 -0.167 -17.94 + CaHCO3+ 1.401e-04 1.275e-04 -3.854 -3.895 -0.041 9.72 CaCO3 1.166e-06 1.169e-06 -5.933 -5.932 0.001 -14.60 - CaOH+ 4.378e-10 3.983e-10 -9.359 -9.400 -0.041 (0) + CaOH+ 4.399e-10 3.983e-10 -9.357 -9.400 -0.043 (0) H(0) 5.116e-10 H2 2.558e-10 2.563e-10 -9.592 -9.591 0.001 28.61 N(-3) 1.913e-03 @@ -2939,7 +2939,7 @@ N(0) 2.318e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.560 -61.604 -0.045 25.03 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.689 -83.733 -0.045 29.51 + NO3- 0.000e+00 0.000e+00 -83.689 -83.733 -0.045 29.59 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 @@ -2991,7 +2991,7 @@ Total pressure: 1.13 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CH4(g) -0.26 5.505e-01 0.998 2.439e-20 5.239e-01 5.239e-01 +CH4(g) -0.26 5.505e-01 0.998 2.989e-22 5.239e-01 5.239e-01 CO2(g) -0.29 5.093e-01 0.994 2.997e-02 4.848e-01 4.548e-01 H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04 N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02 @@ -3002,7 +3002,7 @@ N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02 C 2.735e-02 2.737e-02 Ca 2.517e-03 2.519e-03 - N 4.081e-03 4.084e-03 + N 4.080e-03 4.084e-03 ----------------------------Description of solution---------------------------- @@ -3018,9 +3018,9 @@ N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02 Total CO2 (mol/kg) = 2.656e-02 Temperature (deg C) = 25.00 Pressure (atm) = 1.13 - Electrical balance (eq) = -2.307e-10 + Electrical balance (eq) = -1.230e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 29 Total H = 1.111259e+02 Total O = 5.561103e+01 @@ -3030,24 +3030,24 @@ N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02 Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.071e-06 9.741e-07 -5.970 -6.011 -0.041 0.00 - OH- 1.149e-08 1.028e-08 -7.940 -7.988 -0.048 -3.99 + OH- 1.160e-08 1.039e-08 -7.935 -7.984 -0.048 -4.03 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 C(-4) 7.863e-04 CH4 7.863e-04 7.884e-04 -3.104 -3.103 0.001 32.22 C(4) 2.656e-02 CO2 1.750e-02 1.754e-02 -1.757 -1.756 0.001 30.26 - HCO3- 8.890e-03 8.006e-03 -2.051 -2.097 -0.046 24.68 - CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.74 - CaCO3 9.940e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 - CO3-2 5.861e-07 3.855e-07 -6.232 -6.414 -0.182 -3.70 + HCO3- 8.890e-03 8.006e-03 -2.051 -2.097 -0.046 24.70 + CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.73 + CaCO3 9.939e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 + CO3-2 5.861e-07 3.855e-07 -6.232 -6.414 -0.182 -4.07 Ca 2.517e-03 - Ca+2 2.342e-03 1.539e-03 -2.630 -2.813 -0.182 -17.24 - CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.74 - CaCO3 9.940e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 - CaOH+ 2.905e-10 2.620e-10 -9.537 -9.582 -0.045 (0) + Ca+2 2.342e-03 1.539e-03 -2.630 -2.813 -0.182 -17.91 + CaHCO3+ 1.742e-04 1.572e-04 -3.759 -3.804 -0.045 9.73 + CaCO3 9.939e-07 9.965e-07 -6.003 -6.002 0.001 -14.60 + CaOH+ 2.921e-10 2.620e-10 -9.534 -9.582 -0.047 (0) H(0) 5.192e-10 H2 2.596e-10 2.603e-10 -9.586 -9.585 0.001 28.61 -N(-3) 4.035e-03 +N(-3) 4.034e-03 NH4+ 4.032e-03 3.596e-03 -2.394 -2.444 -0.050 (0) NH3 2.098e-06 2.104e-06 -5.678 -5.677 0.001 (0) N(0) 4.611e-05 @@ -3055,7 +3055,7 @@ N(0) 4.611e-05 N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -61.576 -61.625 -0.049 25.04 N(5) 0.000e+00 - NO3- 0.000e+00 0.000e+00 -83.712 -83.761 -0.049 29.52 + NO3- 0.000e+00 0.000e+00 -83.712 -83.761 -0.049 29.60 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -73.213 -73.211 0.001 30.40 diff --git a/ex7.sel b/ex7.sel index d8226a33..09f9b5fa 100644 --- a/ex7.sel +++ b/ex7.sel @@ -1,11 +1,11 @@ sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 - 1 react -99 -1.5001 -19.5895 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 1 react -99 -1.5001 -21.5012 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+00 1.0000e-25 3.0000e-27 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 3.0000e-03 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+00 7.9277e-05 2.3783e-06 4.9773e-06 7.2006e-05 1.8636e-08 0.0000e+00 2 react 4.0000e-03 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+00 6.5544e-04 1.9663e-05 4.7858e-05 5.8854e-04 2.3395e-07 0.0000e+00 - 2 react 8.0000e-03 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+00 3.0845e-03 9.2536e-05 3.4177e-04 2.6513e-03 2.9218e-06 0.0000e+00 + 2 react 8.0000e-03 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+00 3.0845e-03 9.2536e-05 3.4177e-04 2.6513e-03 2.9219e-06 0.0000e+00 2 react 1.6000e-02 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+00 8.4999e-03 2.5500e-04 1.4676e-03 6.7663e-03 2.1847e-05 0.0000e+00 2 react 3.2000e-02 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+00 2.1159e-02 6.3476e-04 5.3975e-03 1.5002e-02 1.5072e-04 0.0000e+00 2 react 6.4000e-02 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+00 5.0884e-02 1.5265e-03 1.6994e-02 3.1630e-02 7.9728e-04 0.0000e+00 @@ -13,13 +13,13 @@ 2 react 2.5000e-01 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+00 2.4474e-01 7.3422e-03 1.0151e-01 1.2933e-01 6.8599e-03 0.0000e+00 2 react 5.0000e-01 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+00 5.1038e-01 1.5312e-02 2.1930e-01 2.6087e-01 1.5539e-02 0.0000e+00 2 react 1.0000e+00 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+00 1.0428e+00 3.1285e-02 4.5585e-01 5.2398e-01 3.3004e-02 0.0000e+00 - 3 i_gas -99 -1.5001 -19.5895 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 3 i_gas -99 -1.5001 -21.5012 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-02 6.0800e-02 1.8240e-03 3.0424e-02 5.2433e-04 3.3467e-05 0.0000e+00 3 react 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00 - 3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6249e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00 + 3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00 - 3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0151e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00 + 3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00 3 react 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00 3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00 3 react 1.2500e-01 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-01 1.8647e-01 5.5940e-03 8.6880e-02 6.5544e-02 4.1871e-03 0.0000e+00 diff --git a/ex8.out b/ex8.out index 0c0b884c..efeff853 100644 --- a/ex8.out +++ b/ex8.out @@ -89,17 +89,17 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. pH = 8.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10333 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.313e-06 + Total alkalinity (eq/kg) = 1.326e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.390e-16 + Electrical balance (eq) = 6.946e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -110,23 +110,24 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65 + OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 1.384e-27 H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 1.000e-01 - Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 Zn 1.000e-07 - Zn+2 9.050e-08 3.624e-08 -7.043 -7.441 -0.397 -23.18 - ZnOH+ 5.070e-09 3.960e-09 -8.295 -8.402 -0.107 (0) - Zn(OH)2 4.429e-09 4.532e-09 -8.354 -8.344 0.010 (0) - Zn(OH)3- 1.828e-12 1.428e-12 -11.738 -11.845 -0.107 (0) - Zn(OH)4-2 6.057e-17 2.256e-17 -16.218 -16.647 -0.429 (0) + Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -23.59 + ZnOH+ 4.790e-09 3.742e-09 -8.320 -8.427 -0.107 (0) + Zn(OH)2 4.184e-09 4.282e-09 -8.378 -8.368 0.010 (0) + Zn(OH)3- 1.727e-12 1.349e-12 -11.763 -11.870 -0.107 (0) + Zn(OH)4-2 5.722e-17 2.131e-17 -16.242 -16.671 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -135,7 +136,7 @@ Zn 1.000e-07 H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) -2.94 8.56 11.50 Zn(OH)2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 ------------------ @@ -175,24 +176,24 @@ Initial solution 2. Elements Molality Moles N(5) 1.000e-01 1.000e-01 - Na 9.982e-02 9.982e-02 Charge balance + Na 9.981e-02 9.981e-02 Charge balance Zn 1.000e-04 1.000e-04 ----------------------------Description of solution---------------------------- pH = 8.000 pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10331 + Specific Conductance (uS/cm, 25 oC) = 10339 Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.523e-05 + Total alkalinity (eq/kg) = 1.447e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.870e-16 + Electrical balance (eq) = 7.586e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 @@ -203,23 +204,24 @@ Initial solution 2. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.312e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65 + OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 1.384e-27 H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61 N(5) 1.000e-01 - NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.72 -Na 9.982e-02 - Na+ 9.982e-02 7.811e-02 -1.001 -1.107 -0.106 -0.96 + NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.81 +Na 9.981e-02 + Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.724e-18 7.904e-18 -17.112 -17.102 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 Zn 1.000e-04 - Zn+2 9.050e-05 3.623e-05 -4.043 -4.441 -0.398 -23.18 - ZnOH+ 5.069e-06 3.959e-06 -5.295 -5.402 -0.107 (0) - Zn(OH)2 4.427e-06 4.531e-06 -5.354 -5.344 0.010 (0) - Zn(OH)3- 1.828e-09 1.428e-09 -8.738 -8.845 -0.107 (0) - Zn(OH)4-2 6.057e-14 2.255e-14 -13.218 -13.647 -0.429 (0) + Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -23.59 + ZnOH+ 4.789e-06 3.741e-06 -5.320 -5.427 -0.107 (0) + Zn(OH)2 4.183e-06 4.280e-06 -5.379 -5.369 0.010 (0) + Zn(OH)3- 1.727e-09 1.349e-09 -8.763 -8.870 -0.107 (0) + Zn(OH)4-2 5.722e-14 2.131e-14 -13.242 -13.671 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -228,7 +230,7 @@ Zn 1.000e-04 H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) 0.06 11.56 11.50 Zn(OH)2 + Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 ------------------ @@ -313,7 +315,7 @@ Hfo_s Hfo_sOH2+ 2.777e-06 0.555 2.777e-06 -5.556 Hfo_sOH 2.183e-06 0.437 2.183e-06 -5.661 Hfo_sO- 3.932e-08 0.008 3.932e-08 -7.405 - Hfo_sOZn+ 3.347e-10 0.000 3.347e-10 -9.475 + Hfo_sOZn+ 3.145e-10 0.000 3.145e-10 -9.502 Hfo_w 2.000e-04 moles @@ -323,7 +325,7 @@ Hfo_w Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059 Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 - Hfo_wOZn+ 1.402e-11 0.000 1.402e-11 -10.853 + Hfo_wOZn+ 1.317e-11 0.000 1.317e-11 -10.880 -----------------------------Solution composition------------------------------ @@ -331,15 +333,15 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.987e-02 9.987e-02 - Zn 9.965e-08 9.965e-08 + Zn 9.967e-08 9.967e-08 ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 + Specific Conductance (uS/cm, 25 oC) = 10339 Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 9.994e-02 Mass of water (kg) = 1.000e+00 @@ -359,29 +361,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 - OH- 1.311e-09 9.988e-10 -8.882 -9.001 -0.118 -3.65 + OH- 1.324e-09 1.009e-09 -8.878 -8.996 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.46 N(0) 1.543e-06 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 - NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.81 Na 9.987e-02 - Na+ 9.987e-02 7.817e-02 -1.001 -1.107 -0.106 -0.96 + Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.730e-21 7.910e-21 -20.112 -20.102 0.010 (0) O(0) 3.858e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 -Zn 9.965e-08 - Zn+2 9.965e-08 3.991e-08 -7.002 -7.399 -0.397 -23.19 - ZnOH+ 5.583e-12 4.361e-12 -11.253 -11.360 -0.107 (0) - Zn(OH)2 4.877e-15 4.990e-15 -14.312 -14.302 0.010 (0) - Zn(OH)3- 2.013e-21 1.573e-21 -20.696 -20.803 -0.107 (0) - Zn(OH)4-2 6.669e-29 2.484e-29 -28.176 -28.605 -0.429 (0) +Zn 9.967e-08 + Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -23.59 + ZnOH+ 5.245e-12 4.098e-12 -11.280 -11.387 -0.107 (0) + Zn(OH)2 4.582e-15 4.689e-15 -14.339 -14.329 0.010 (0) + Zn(OH)3- 1.892e-21 1.478e-21 -20.723 -20.830 -0.107 (0) + Zn(OH)4-2 6.266e-29 2.334e-29 -28.203 -28.632 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -393,7 +396,7 @@ Zn 9.965e-08 N2(g) -2.93 -6.10 -3.18 N2 NH3(g) -58.84 -57.04 1.80 NH3 O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -8.90 2.60 11.50 Zn(OH)2 + Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 ------------------ @@ -447,7 +450,7 @@ Hfo_s Hfo_sOH 2.521e-06 0.504 2.521e-06 -5.598 Hfo_sOH2+ 2.418e-06 0.484 2.418e-06 -5.617 Hfo_sO- 6.023e-08 0.012 6.023e-08 -7.220 - Hfo_sOZn+ 9.158e-10 0.000 9.158e-10 -9.038 + Hfo_sOZn+ 8.608e-10 0.000 8.608e-10 -9.065 Hfo_w 2.000e-04 moles @@ -457,7 +460,7 @@ Hfo_w Hfo_wOH 1.009e-04 0.504 1.009e-04 -3.996 Hfo_wOH2+ 9.673e-05 0.484 9.673e-05 -4.014 Hfo_wO- 2.410e-06 0.012 2.410e-06 -5.618 - Hfo_wOZn+ 3.837e-11 0.000 3.837e-11 -10.416 + Hfo_wOZn+ 3.606e-11 0.000 3.606e-11 -10.443 -----------------------------Solution composition------------------------------ @@ -465,13 +468,13 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.990e-02 9.990e-02 - Zn 9.905e-08 9.905e-08 + Zn 9.910e-08 9.910e-08 ----------------------------Description of solution---------------------------- pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 + Specific Conductance (uS/cm, 25 oC) = 10339 Density (g/cm3) = 1.00264 Volume (L) = 1.00584 Activity of water = 0.997 @@ -483,7 +486,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -9.667e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 14 + Iterations = 20 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -493,29 +496,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 - OH- 2.332e-09 1.776e-09 -8.632 -8.751 -0.118 -3.65 + OH- 2.355e-09 1.794e-09 -8.628 -8.746 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.46 N(0) 1.111e-06 - N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 + N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 29.29 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.81 Na 9.990e-02 - Na+ 9.990e-02 7.818e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09 + NaOH 1.375e-20 1.407e-20 -19.862 -19.852 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 -Zn 9.905e-08 - Zn+2 9.904e-08 3.967e-08 -7.004 -7.402 -0.397 -23.19 - ZnOH+ 9.867e-12 7.708e-12 -11.006 -11.113 -0.107 (0) - Zn(OH)2 1.533e-14 1.568e-14 -13.815 -13.805 0.010 (0) - Zn(OH)3- 1.125e-20 8.790e-21 -19.949 -20.056 -0.107 (0) - Zn(OH)4-2 6.628e-28 2.469e-28 -27.179 -27.607 -0.429 (0) +Zn 9.910e-08 + Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -23.59 + ZnOH+ 9.274e-12 7.245e-12 -11.033 -11.140 -0.107 (0) + Zn(OH)2 1.441e-14 1.474e-14 -13.841 -13.831 0.010 (0) + Zn(OH)3- 1.058e-20 8.262e-21 -19.976 -20.083 -0.107 (0) + Zn(OH)4-2 6.230e-28 2.321e-28 -27.206 -27.634 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -527,7 +531,7 @@ Zn 9.905e-08 N2(g) -3.07 -6.25 -3.18 N2 NH3(g) -58.80 -57.01 1.80 NH3 O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -8.40 3.10 11.50 Zn(OH)2 + Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 ------------------ @@ -559,7 +563,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.807e-05 + NaOH is reactant 1.000e+01 1.000e+01 8.808e-05 ------------------------------Surface composition------------------------------ @@ -581,7 +585,7 @@ Hfo_s Hfo_sOH 2.821e-06 0.564 2.821e-06 -5.550 Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680 Hfo_sO- 8.724e-08 0.017 8.724e-08 -7.059 - Hfo_sOZn+ 2.462e-09 0.000 2.462e-09 -8.609 + Hfo_sOZn+ 2.317e-09 0.000 2.317e-09 -8.635 Hfo_w 2.000e-04 moles @@ -591,7 +595,7 @@ Hfo_w Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947 Hfo_wOH2+ 8.362e-05 0.418 8.362e-05 -4.078 Hfo_wO- 3.491e-06 0.017 3.491e-06 -5.457 - Hfo_wOZn+ 1.032e-10 0.000 1.032e-10 -9.986 + Hfo_wOZn+ 9.707e-11 0.000 9.707e-11 -10.013 -----------------------------Solution composition------------------------------ @@ -599,14 +603,14 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.991e-02 9.991e-02 - Zn 9.743e-08 9.743e-08 + Zn 9.759e-08 9.759e-08 ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10330 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.996e-02 @@ -617,7 +621,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -627,29 +631,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 - OH- 4.147e-09 3.158e-09 -8.382 -8.501 -0.118 -3.65 + OH- 4.188e-09 3.190e-09 -8.378 -8.496 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.46 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(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.991e-02 - Na+ 9.991e-02 7.820e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.445e-20 2.502e-20 -19.612 -19.602 0.010 (0) O(0) 1.998e-06 O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 -Zn 9.743e-08 - Zn+2 9.742e-08 3.902e-08 -7.011 -7.409 -0.397 -23.19 - ZnOH+ 1.726e-11 1.348e-11 -10.763 -10.870 -0.107 (0) - Zn(OH)2 4.768e-14 4.879e-14 -13.322 -13.312 0.010 (0) - Zn(OH)3- 6.224e-20 4.862e-20 -19.206 -19.313 -0.107 (0) - Zn(OH)4-2 6.520e-27 2.429e-27 -26.186 -26.615 -0.429 (0) +Zn 9.759e-08 + Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -23.59 + ZnOH+ 1.624e-11 1.269e-11 -10.789 -10.897 -0.107 (0) + Zn(OH)2 4.486e-14 4.590e-14 -13.348 -13.338 0.010 (0) + Zn(OH)3- 5.855e-20 4.574e-20 -19.232 -19.340 -0.107 (0) + Zn(OH)4-2 6.134e-27 2.285e-27 -26.212 -26.641 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -661,7 +666,7 @@ Zn 9.743e-08 N2(g) -3.21 -6.39 -3.18 N2 NH3(g) -58.77 -56.97 1.80 NH3 O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -7.91 3.59 11.50 Zn(OH)2 + Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 ------------------ @@ -693,7 +698,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 7.290e-05 + NaOH is reactant 1.000e+01 1.000e+01 7.292e-05 ------------------------------Surface composition------------------------------ @@ -715,7 +720,7 @@ Hfo_s Hfo_sOH 3.075e-06 0.615 3.075e-06 -5.512 Hfo_sOH2+ 1.798e-06 0.360 1.798e-06 -5.745 Hfo_sO- 1.205e-07 0.024 1.205e-07 -6.919 - Hfo_sOZn+ 6.416e-09 0.001 6.416e-09 -8.193 + Hfo_sOZn+ 6.052e-09 0.001 6.052e-09 -8.218 Hfo_w 2.000e-04 moles @@ -725,7 +730,7 @@ Hfo_w Hfo_wOH 1.232e-04 0.616 1.232e-04 -3.910 Hfo_wOH2+ 7.202e-05 0.360 7.202e-05 -4.143 Hfo_wO- 4.824e-06 0.024 4.824e-06 -5.317 - Hfo_wOZn+ 2.691e-10 0.000 2.691e-10 -9.570 + Hfo_wOZn+ 2.538e-10 0.000 2.538e-10 -9.596 -----------------------------Solution composition------------------------------ @@ -733,14 +738,14 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.993e-02 9.993e-02 - Zn 9.331e-08 9.331e-08 + Zn 9.369e-08 9.369e-08 ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10330 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.997e-02 @@ -751,7 +756,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -6.888e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -761,29 +766,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 - OH- 7.375e-09 5.617e-09 -8.132 -8.251 -0.118 -3.65 + OH- 7.448e-09 5.672e-09 -8.128 -8.246 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.46 N(0) 5.752e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 N(3) 3.950e-13 NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.993e-02 - Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.349e-20 4.450e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40 -Zn 9.331e-08 - Zn+2 9.329e-08 3.736e-08 -7.030 -7.428 -0.397 -23.19 - ZnOH+ 2.939e-11 2.296e-11 -10.532 -10.639 -0.107 (0) - Zn(OH)2 1.444e-13 1.477e-13 -12.841 -12.831 0.010 (0) - Zn(OH)3- 3.351e-19 2.618e-19 -18.475 -18.582 -0.107 (0) - Zn(OH)4-2 6.243e-26 2.325e-26 -25.205 -25.633 -0.429 (0) +Zn 9.369e-08 + Zn+2 9.367e-08 3.524e-08 -7.028 -7.453 -0.425 -23.59 + ZnOH+ 2.772e-11 2.165e-11 -10.557 -10.664 -0.107 (0) + Zn(OH)2 1.362e-13 1.393e-13 -12.866 -12.856 0.010 (0) + Zn(OH)3- 3.161e-19 2.469e-19 -18.500 -18.607 -0.107 (0) + Zn(OH)4-2 5.889e-26 2.193e-26 -25.230 -25.659 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -795,7 +801,7 @@ Zn 9.331e-08 N2(g) -3.36 -6.53 -3.18 N2 NH3(g) -58.73 -56.94 1.80 NH3 O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -7.43 4.07 11.50 Zn(OH)2 + Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 ------------------ @@ -827,7 +833,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.989e-05 + NaOH is reactant 1.000e+01 1.000e+01 5.991e-05 ------------------------------Surface composition------------------------------ @@ -849,7 +855,7 @@ Hfo_s Hfo_sOH 3.280e-06 0.656 3.280e-06 -5.484 Hfo_sOH2+ 1.545e-06 0.309 1.545e-06 -5.811 Hfo_sO- 1.595e-07 0.032 1.595e-07 -6.797 - Hfo_sOZn+ 1.563e-08 0.003 1.563e-08 -7.806 + Hfo_sOZn+ 1.484e-08 0.003 1.484e-08 -7.829 Hfo_w 2.000e-04 moles @@ -859,7 +865,7 @@ Hfo_w Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881 Hfo_wOH2+ 6.200e-05 0.310 6.200e-05 -4.208 Hfo_wO- 6.399e-06 0.032 6.399e-06 -5.194 - Hfo_wOZn+ 6.569e-10 0.000 6.569e-10 -9.182 + Hfo_wOZn+ 6.232e-10 0.000 6.232e-10 -9.205 -----------------------------Solution composition------------------------------ @@ -867,14 +873,14 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.994e-02 9.994e-02 - Zn 8.371e-08 8.371e-08 + Zn 8.454e-08 8.454e-08 ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.997e-02 @@ -885,7 +891,7 @@ Hfo_w Temperature (deg C) = 25.00 Electrical balance (eq) = -5.700e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580616e+01 @@ -895,29 +901,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 - OH- 1.311e-08 9.988e-09 -7.882 -8.001 -0.118 -3.65 + OH- 1.324e-08 1.009e-08 -7.878 -7.996 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.46 N(0) 4.140e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 N(3) 4.657e-13 NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.994e-02 - Na+ 9.994e-02 7.822e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.735e-20 7.915e-20 -19.112 -19.102 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 -Zn 8.371e-08 - Zn+2 8.366e-08 3.351e-08 -7.077 -7.475 -0.397 -23.19 - ZnOH+ 4.687e-11 3.661e-11 -10.329 -10.436 -0.107 (0) - Zn(OH)2 4.094e-13 4.190e-13 -12.388 -12.378 0.010 (0) - Zn(OH)3- 1.690e-18 1.320e-18 -17.772 -17.879 -0.107 (0) - Zn(OH)4-2 5.599e-25 2.086e-25 -24.252 -24.681 -0.429 (0) +Zn 8.454e-08 + Zn+2 8.450e-08 3.179e-08 -7.073 -7.498 -0.425 -23.59 + ZnOH+ 4.447e-11 3.474e-11 -10.352 -10.459 -0.107 (0) + Zn(OH)2 3.884e-13 3.975e-13 -12.411 -12.401 0.010 (0) + Zn(OH)3- 1.603e-18 1.253e-18 -17.795 -17.902 -0.107 (0) + Zn(OH)4-2 5.312e-25 1.979e-25 -24.275 -24.704 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -929,7 +936,7 @@ Zn 8.371e-08 N2(g) -3.50 -6.67 -3.18 N2 NH3(g) -58.70 -56.90 1.80 NH3 O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -6.98 4.52 11.50 Zn(OH)2 + Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 ------------------ @@ -961,7 +968,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 4.867e-05 + NaOH is reactant 1.000e+01 1.000e+01 4.869e-05 ------------------------------Surface composition------------------------------ @@ -980,10 +987,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.435e-06 0.687 3.435e-06 -5.464 - Hfo_sOH2+ 1.329e-06 0.266 1.329e-06 -5.877 + Hfo_sOH 3.436e-06 0.687 3.436e-06 -5.464 + Hfo_sOH2+ 1.329e-06 0.266 1.329e-06 -5.876 Hfo_sO- 2.034e-07 0.041 2.034e-07 -6.692 - Hfo_sOZn+ 3.320e-08 0.007 3.320e-08 -7.479 + Hfo_sOZn+ 3.186e-08 0.006 3.186e-08 -7.497 Hfo_w 2.000e-04 moles @@ -993,7 +1000,7 @@ Hfo_w Hfo_wOH 1.383e-04 0.692 1.383e-04 -3.859 Hfo_wOH2+ 5.350e-05 0.268 5.350e-05 -4.272 Hfo_wO- 8.190e-06 0.041 8.190e-06 -5.087 - Hfo_wOZn+ 1.400e-09 0.000 1.400e-09 -8.854 + Hfo_wOZn+ 1.343e-09 0.000 1.343e-09 -8.872 -----------------------------Solution composition------------------------------ @@ -1001,25 +1008,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.995e-02 9.995e-02 - Zn 6.540e-08 6.540e-08 + Zn 6.679e-08 6.679e-08 ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.998e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.579e-07 + Total alkalinity (eq/kg) = -6.577e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.647e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 14 + Iterations = 21 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -1029,29 +1036,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 - OH- 2.332e-08 1.776e-08 -7.632 -7.751 -0.118 -3.65 + OH- 2.355e-08 1.794e-08 -7.628 -7.746 -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 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.31 -N(0) 2.979e-07 - N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.46 +N(0) 2.980e-07 + N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29 N(3) 5.489e-13 - NO2- 5.489e-13 4.136e-13 -12.261 -12.383 -0.123 25.24 + NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.995e-02 - Na+ 9.995e-02 7.823e-02 -1.000 -1.107 -0.106 -0.96 -O(0) 7.448e-07 - O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40 -Zn 6.540e-08 - Zn+2 6.533e-08 2.617e-08 -7.185 -7.582 -0.397 -23.18 - ZnOH+ 6.508e-11 5.084e-11 -10.187 -10.294 -0.107 (0) - Zn(OH)2 1.011e-12 1.035e-12 -11.995 -11.985 0.010 (0) - Zn(OH)3- 7.422e-18 5.798e-18 -17.129 -17.237 -0.107 (0) - Zn(OH)4-2 4.372e-24 1.629e-24 -23.359 -23.788 -0.429 (0) + Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-19 1.408e-19 -18.862 -18.852 0.010 (0) +O(0) 7.447e-07 + O2 3.724e-07 3.810e-07 -6.429 -6.419 0.010 30.40 +Zn 6.679e-08 + Zn+2 6.673e-08 2.510e-08 -7.176 -7.600 -0.425 -23.59 + ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0) + Zn(OH)2 9.700e-13 9.926e-13 -12.013 -12.003 0.010 (0) + Zn(OH)3- 7.121e-18 5.563e-18 -17.147 -17.255 -0.107 (0) + Zn(OH)4-2 4.195e-24 1.563e-24 -23.377 -23.806 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1063,7 +1071,7 @@ Zn 6.540e-08 N2(g) -3.64 -6.82 -3.18 N2 NH3(g) -58.66 -56.86 1.80 NH3 O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -6.59 4.91 11.50 Zn(OH)2 + Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 ------------------ @@ -1095,7 +1103,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.897e-05 + NaOH is reactant 1.000e+01 1.000e+01 3.899e-05 ------------------------------Surface composition------------------------------ @@ -1104,7 +1112,7 @@ Hfo 6.651e-02 sigma, C/m**2 6.921e-02 psi, V -2.694e+00 -F*psi/RT - 6.761e-02 exp(-F*psi/RT) + 6.762e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -1114,10 +1122,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.545e-06 0.709 3.545e-06 -5.450 - Hfo_sOH2+ 1.147e-06 0.229 1.147e-06 -5.940 - Hfo_sO- 2.509e-07 0.050 2.509e-07 -6.600 - Hfo_sOZn+ 5.668e-08 0.011 5.668e-08 -7.247 + Hfo_sOH 3.546e-06 0.709 3.546e-06 -5.450 + Hfo_sOH2+ 1.148e-06 0.230 1.148e-06 -5.940 + Hfo_sO- 2.510e-07 0.050 2.510e-07 -6.600 + Hfo_sOZn+ 5.523e-08 0.011 5.523e-08 -7.258 Hfo_w 2.000e-04 moles @@ -1127,7 +1135,7 @@ Hfo_w Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843 Hfo_wOH2+ 4.642e-05 0.232 4.642e-05 -4.333 Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.993 - Hfo_wOZn+ 2.401e-09 0.000 2.401e-09 -8.620 + Hfo_wOZn+ 2.339e-09 0.000 2.339e-09 -8.631 -----------------------------Solution composition------------------------------ @@ -1135,25 +1143,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.996e-02 9.996e-02 - Zn 4.092e-08 4.092e-08 + Zn 4.243e-08 4.243e-08 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.998e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.416e-07 + Total alkalinity (eq/kg) = -3.412e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.722e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 13 + Iterations = 22 Total H = 1.110124e+02 Total O = 5.580618e+01 @@ -1163,29 +1171,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 - OH- 4.147e-08 3.158e-08 -7.382 -7.501 -0.118 -3.65 + OH- 4.188e-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 -42.911 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.46 N(0) 2.144e-07 N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 N(3) 6.470e-13 NO2- 6.470e-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 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.996e-02 - Na+ 9.996e-02 7.824e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.446e-19 2.503e-19 -18.611 -18.601 0.010 (0) O(0) 5.360e-07 O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40 -Zn 4.092e-08 - Zn+2 4.085e-08 1.636e-08 -7.389 -7.786 -0.397 -23.18 - ZnOH+ 7.236e-11 5.653e-11 -10.141 -10.248 -0.107 (0) - Zn(OH)2 1.999e-12 2.045e-12 -11.699 -11.689 0.010 (0) - Zn(OH)3- 2.609e-17 2.038e-17 -16.583 -16.691 -0.107 (0) - Zn(OH)4-2 2.734e-23 1.018e-23 -22.563 -22.992 -0.429 (0) +Zn 4.243e-08 + Zn+2 4.236e-08 1.594e-08 -7.373 -7.798 -0.425 -23.59 + ZnOH+ 7.049e-11 5.507e-11 -10.152 -10.259 -0.107 (0) + Zn(OH)2 1.947e-12 1.993e-12 -11.711 -11.701 0.010 (0) + Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107 (0) + Zn(OH)4-2 2.663e-23 9.919e-24 -22.575 -23.004 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1197,7 +1206,7 @@ Zn 4.092e-08 N2(g) -3.78 -6.96 -3.18 N2 NH3(g) -58.62 -56.83 1.80 NH3 O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -6.29 5.21 11.50 Zn(OH)2 + Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 ------------------ @@ -1229,12 +1238,12 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.056e-05 + NaOH is reactant 1.000e+01 1.000e+01 3.058e-05 ------------------------------Surface composition------------------------------ Hfo - 2.912e-05 Surface charge, eq + 2.911e-05 Surface charge, eq 5.203e-02 sigma, C/m**2 5.854e-02 psi, V -2.279e+00 -F*psi/RT @@ -1248,10 +1257,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.623e-06 0.725 3.623e-06 -5.441 - Hfo_sOH2+ 9.988e-07 0.200 9.988e-07 -6.001 + Hfo_sOH 3.624e-06 0.725 3.624e-06 -5.441 + Hfo_sOH2+ 9.990e-07 0.200 9.990e-07 -6.000 Hfo_sO- 3.012e-07 0.060 3.012e-07 -6.521 - Hfo_sOZn+ 7.662e-08 0.015 7.662e-08 -7.116 + Hfo_sOZn+ 7.564e-08 0.015 7.564e-08 -7.121 Hfo_w 2.000e-04 moles @@ -1261,7 +1270,7 @@ Hfo_w Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832 Hfo_wOH2+ 4.057e-05 0.203 4.057e-05 -4.392 Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.912 - Hfo_wOZn+ 3.259e-09 0.000 3.259e-09 -8.487 + Hfo_wOZn+ 3.217e-09 0.000 3.217e-09 -8.493 -----------------------------Solution composition------------------------------ @@ -1269,25 +1278,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.997e-02 9.997e-02 - Zn 2.012e-08 2.012e-08 + Zn 2.114e-08 2.114e-08 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 13.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10332 - Density (g/cm3) = 1.00264 + pe = 13.094 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.416e-07 + Total alkalinity (eq/kg) = -1.409e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.912e-05 + Electrical balance (eq) = -2.911e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 21 Total H = 1.110124e+02 Total O = 5.580619e+01 @@ -1297,29 +1306,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 - OH- 7.375e-08 5.617e-08 -7.132 -7.251 -0.118 -3.65 + OH- 7.448e-08 5.672e-08 -7.128 -7.246 -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 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.31 -N(0) 1.543e-07 - N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 -N(3) 7.627e-13 - NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 25.24 + 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 24.46 +N(0) 1.546e-07 + N2 7.728e-08 7.908e-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 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.997e-02 - Na+ 9.997e-02 7.824e-02 -1.000 -1.107 -0.106 -0.96 -O(0) 3.858e-07 - O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40 -Zn 2.012e-08 - Zn+2 2.006e-08 8.033e-09 -7.698 -8.095 -0.397 -23.18 - ZnOH+ 6.319e-11 4.936e-11 -10.199 -10.307 -0.107 (0) - Zn(OH)2 3.104e-12 3.176e-12 -11.508 -11.498 0.010 (0) - Zn(OH)3- 7.205e-17 5.629e-17 -16.142 -16.250 -0.107 (0) - Zn(OH)4-2 1.342e-22 5.000e-23 -21.872 -22.301 -0.429 (0) + Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.351e-19 4.452e-19 -18.361 -18.351 0.010 (0) +O(0) 3.855e-07 + O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 +Zn 2.114e-08 + Zn+2 2.108e-08 7.929e-09 -7.676 -8.101 -0.425 -23.59 + ZnOH+ 6.237e-11 4.872e-11 -10.205 -10.312 -0.107 (0) + Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010 (0) + Zn(OH)3- 7.112e-17 5.556e-17 -16.148 -16.255 -0.107 (0) + Zn(OH)4-2 1.325e-22 4.935e-23 -21.878 -22.307 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1330,7 +1340,7 @@ Zn 2.012e-08 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.93 -7.10 -3.18 N2 NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.70 -2.89 O2 + O2(g) -3.81 -6.71 -2.89 O2 Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 @@ -1363,7 +1373,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 2.324e-05 + NaOH is reactant 1.000e+01 1.000e+01 2.326e-05 ------------------------------Surface composition------------------------------ @@ -1382,10 +1392,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 3.680e-06 0.736 3.680e-06 -5.434 + Hfo_sOH 3.681e-06 0.736 3.681e-06 -5.434 Hfo_sOH2+ 8.787e-07 0.176 8.787e-07 -6.056 - Hfo_sO- 3.531e-07 0.071 3.531e-07 -6.452 - Hfo_sOZn+ 8.793e-08 0.018 8.793e-08 -7.056 + Hfo_sO- 3.532e-07 0.071 3.532e-07 -6.452 + Hfo_sOZn+ 8.746e-08 0.017 8.746e-08 -7.058 Hfo_w 2.000e-04 moles @@ -1395,7 +1405,7 @@ Hfo_w Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824 Hfo_wOH2+ 3.577e-05 0.179 3.577e-05 -4.446 Hfo_wO- 1.438e-05 0.072 1.438e-05 -4.842 - Hfo_wOZn+ 3.749e-09 0.000 3.749e-09 -8.426 + Hfo_wOZn+ 3.728e-09 0.000 3.728e-09 -8.428 -----------------------------Solution composition------------------------------ @@ -1403,25 +1413,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.998e-02 9.998e-02 - Zn 8.325e-09 8.325e-09 + Zn 8.811e-09 8.811e-09 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10332 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.004e-08 + Total alkalinity (eq/kg) = 1.134e-08 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.201e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580619e+01 @@ -1430,30 +1440,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.311e-07 9.988e-08 -6.882 -7.001 -0.118 -3.65 + OH- 1.324e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 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 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.46 N(0) 1.111e-07 N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 N(3) 8.991e-13 NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.998e-02 - Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.738e-19 7.918e-19 -18.111 -18.101 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 -Zn 8.325e-09 - Zn+2 8.274e-09 3.314e-09 -8.082 -8.480 -0.397 -23.18 - ZnOH+ 4.635e-11 3.621e-11 -10.334 -10.441 -0.107 (0) - Zn(OH)2 4.049e-12 4.143e-12 -11.393 -11.383 0.010 (0) - Zn(OH)3- 1.671e-16 1.306e-16 -15.777 -15.884 -0.107 (0) - Zn(OH)4-2 5.537e-22 2.062e-22 -21.257 -21.686 -0.429 (0) +Zn 8.811e-09 + Zn+2 8.761e-09 3.296e-09 -8.057 -8.482 -0.425 -23.59 + ZnOH+ 4.610e-11 3.601e-11 -10.336 -10.444 -0.107 (0) + Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010 (0) + Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.886 -0.107 (0) + Zn(OH)4-2 5.508e-22 2.051e-22 -21.259 -21.688 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1465,7 +1476,7 @@ Zn 8.325e-09 N2(g) -4.07 -7.25 -3.18 N2 NH3(g) -58.55 -56.76 1.80 NH3 O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -5.98 5.52 11.50 Zn(OH)2 + Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 ------------------ @@ -1497,7 +1508,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.678e-05 + NaOH is reactant 1.000e+01 1.000e+01 1.679e-05 ------------------------------Surface composition------------------------------ @@ -1519,7 +1530,7 @@ Hfo_s Hfo_sOH 3.720e-06 0.744 3.720e-06 -5.429 Hfo_sOH2+ 7.809e-07 0.156 7.809e-07 -6.107 Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.391 - Hfo_sOZn+ 9.289e-08 0.019 9.289e-08 -7.032 + Hfo_sOZn+ 9.270e-08 0.019 9.270e-08 -7.033 Hfo_w 2.000e-04 moles @@ -1529,7 +1540,7 @@ Hfo_w Hfo_wOH 1.516e-04 0.758 1.516e-04 -3.819 Hfo_wOH2+ 3.183e-05 0.159 3.183e-05 -4.497 Hfo_wO- 1.655e-05 0.083 1.655e-05 -4.781 - Hfo_wOZn+ 3.964e-09 0.000 3.964e-09 -8.402 + Hfo_wOZn+ 3.956e-09 0.000 3.956e-09 -8.403 -----------------------------Solution composition------------------------------ @@ -1537,25 +1548,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.998e-02 9.998e-02 - Zn 3.146e-09 3.146e-09 + Zn 3.340e-09 3.340e-09 ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10332 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.651e-07 + Total alkalinity (eq/kg) = 1.674e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.575e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580620e+01 @@ -1564,30 +1575,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.332e-07 1.776e-07 -6.632 -6.751 -0.118 -3.65 + OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 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 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.31 -N(0) 7.992e-08 - N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -54.598 -54.726 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.46 +N(0) 7.997e-08 + N2 3.998e-08 4.091e-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 7.986e-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 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.998e-02 - Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -0.96 + Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-18 1.408e-18 -17.861 -17.851 0.010 (0) O(0) 1.998e-07 - O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 -Zn 3.146e-09 - Zn+2 3.110e-09 1.246e-09 -8.507 -8.905 -0.397 -23.18 - ZnOH+ 3.098e-11 2.421e-11 -10.509 -10.616 -0.107 (0) - Zn(OH)2 4.813e-12 4.925e-12 -11.318 -11.308 0.010 (0) - Zn(OH)3- 3.533e-16 2.760e-16 -15.452 -15.559 -0.107 (0) - Zn(OH)4-2 2.082e-21 7.753e-22 -20.682 -21.111 -0.429 (0) + O2 9.988e-08 1.022e-07 -7.001 -6.991 0.010 30.40 +Zn 3.340e-09 + Zn+2 3.304e-09 1.243e-09 -8.481 -8.905 -0.425 -23.59 + ZnOH+ 3.092e-11 2.416e-11 -10.510 -10.617 -0.107 (0) + Zn(OH)2 4.803e-12 4.915e-12 -11.318 -11.308 0.010 (0) + Zn(OH)3- 3.526e-16 2.755e-16 -15.453 -15.560 -0.107 (0) + Zn(OH)4-2 2.077e-21 7.737e-22 -20.682 -21.111 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1631,7 +1643,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.093e-05 + NaOH is reactant 1.000e+01 1.000e+01 1.094e-05 ------------------------------Surface composition------------------------------ @@ -1653,7 +1665,7 @@ Hfo_s Hfo_sOH 3.746e-06 0.749 3.746e-06 -5.426 Hfo_sOH2+ 6.997e-07 0.140 6.997e-07 -6.155 Hfo_sO- 4.595e-07 0.092 4.595e-07 -6.338 - Hfo_sOZn+ 9.481e-08 0.019 9.481e-08 -7.023 + Hfo_sOZn+ 9.474e-08 0.019 9.474e-08 -7.023 Hfo_w 2.000e-04 moles @@ -1663,7 +1675,7 @@ Hfo_w Hfo_wOH 1.527e-04 0.764 1.527e-04 -3.816 Hfo_wOH2+ 2.853e-05 0.143 2.853e-05 -4.545 Hfo_wO- 1.873e-05 0.094 1.873e-05 -4.727 - Hfo_wOZn+ 4.048e-09 0.000 4.048e-09 -8.393 + Hfo_wOZn+ 4.045e-09 0.000 4.045e-09 -8.393 -----------------------------Solution composition------------------------------ @@ -1671,25 +1683,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.999e-02 9.999e-02 - Zn 1.146e-09 1.146e-09 + Zn 1.217e-09 1.217e-09 ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10332 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.764e-07 + Total alkalinity (eq/kg) = 3.806e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.013e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 10 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -1698,30 +1710,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.147e-07 3.158e-07 -6.382 -6.501 -0.118 -3.65 + OH- 4.188e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 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 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.31 -N(0) 5.752e-08 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.46 +N(0) 5.753e-08 N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 N(3) 1.249e-12 NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.999e-02 - Na+ 9.999e-02 7.826e-02 -1.000 -1.106 -0.106 -0.96 + Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.447e-18 2.504e-18 -17.611 -17.601 0.010 (0) O(0) 1.438e-07 - O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40 -Zn 1.146e-09 - Zn+2 1.120e-09 4.487e-10 -8.951 -9.348 -0.397 -23.18 - ZnOH+ 1.985e-11 1.550e-11 -10.702 -10.810 -0.107 (0) - Zn(OH)2 5.483e-12 5.610e-12 -11.261 -11.251 0.010 (0) - Zn(OH)3- 7.157e-16 5.591e-16 -15.145 -15.252 -0.107 (0) - Zn(OH)4-2 7.498e-21 2.793e-21 -20.125 -20.554 -0.429 (0) + O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 30.40 +Zn 1.217e-09 + Zn+2 1.192e-09 4.484e-10 -8.924 -9.348 -0.425 -23.59 + ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0) + Zn(OH)2 5.479e-12 5.606e-12 -11.261 -11.251 0.010 (0) + Zn(OH)3- 7.152e-16 5.587e-16 -15.146 -15.253 -0.107 (0) + Zn(OH)4-2 7.493e-21 2.791e-21 -20.125 -20.554 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1765,7 +1778,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.402e-06 + NaOH is reactant 1.000e+01 1.000e+01 5.407e-06 ------------------------------Surface composition------------------------------ @@ -1787,7 +1800,7 @@ Hfo_s Hfo_sOH 3.760e-06 0.752 3.760e-06 -5.425 Hfo_sOH2+ 6.303e-07 0.126 6.303e-07 -6.200 Hfo_sO- 5.139e-07 0.103 5.139e-07 -6.289 - Hfo_sOZn+ 9.551e-08 0.019 9.551e-08 -7.020 + Hfo_sOZn+ 9.548e-08 0.019 9.548e-08 -7.020 Hfo_w 2.000e-04 moles @@ -1797,7 +1810,7 @@ Hfo_w Hfo_wOH 1.533e-04 0.767 1.533e-04 -3.814 Hfo_wOH2+ 2.570e-05 0.129 2.570e-05 -4.590 Hfo_wO- 2.096e-05 0.105 2.096e-05 -4.679 - Hfo_wOZn+ 4.078e-09 0.000 4.078e-09 -8.390 + Hfo_wOZn+ 4.077e-09 0.000 4.077e-09 -8.390 -----------------------------Solution composition------------------------------ @@ -1805,25 +1818,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 1.000e-01 1.000e-01 - Zn 4.148e-10 4.148e-10 + Zn 4.403e-10 4.403e-10 ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10333 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.160e-07 + Total alkalinity (eq/kg) = 7.233e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.962e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 11 Total H = 1.110124e+02 Total O = 5.580621e+01 @@ -1832,30 +1845,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.375e-07 5.617e-07 -6.132 -6.251 -0.118 -3.65 + OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 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 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.46 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 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 1.000e-01 - Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.352e-18 4.453e-18 -17.361 -17.351 0.010 (0) O(0) 1.035e-07 O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 -Zn 4.148e-10 - Zn+2 3.962e-10 1.587e-10 -9.402 -9.800 -0.397 -23.18 - ZnOH+ 1.248e-11 9.750e-12 -10.904 -11.011 -0.107 (0) - Zn(OH)2 6.131e-12 6.274e-12 -11.212 -11.202 0.010 (0) +Zn 4.403e-10 + Zn+2 4.217e-10 1.586e-10 -9.375 -9.800 -0.425 -23.59 + ZnOH+ 1.248e-11 9.748e-12 -10.904 -11.011 -0.107 (0) + Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010 (0) Zn(OH)3- 1.423e-15 1.112e-15 -14.847 -14.954 -0.107 (0) - Zn(OH)4-2 2.652e-20 9.876e-21 -19.576 -20.005 -0.429 (0) + Zn(OH)4-2 2.651e-20 9.873e-21 -19.577 -20.006 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -1899,13 +1913,13 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.381e-07 + NaOH is reactant 1.000e+01 1.000e+01 -1.389e-07 ------------------------------Surface composition------------------------------ Hfo 1.787e-08 Surface charge, eq - 3.194e-05 sigma, C/m**2 + 3.193e-05 sigma, C/m**2 4.423e-05 psi, V -1.722e-03 -F*psi/RT 9.983e-01 exp(-F*psi/RT) @@ -1921,7 +1935,7 @@ Hfo_s Hfo_sOH 3.765e-06 0.753 3.765e-06 -5.424 Hfo_sO- 5.708e-07 0.114 5.708e-07 -6.244 Hfo_sOH2+ 5.688e-07 0.114 5.688e-07 -6.245 - Hfo_sOZn+ 9.576e-08 0.019 9.576e-08 -7.019 + Hfo_sOZn+ 9.575e-08 0.019 9.575e-08 -7.019 Hfo_w 2.000e-04 moles @@ -1939,25 +1953,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 1.000e-01 1.000e-01 - Zn 1.538e-10 1.538e-10 + Zn 1.628e-10 1.628e-10 ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10333 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.299e-06 + Total alkalinity (eq/kg) = 1.312e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.580622e+01 @@ -1966,30 +1980,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65 + OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 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 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.31 -N(0) 2.979e-08 - N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.623 -56.613 0.010 24.46 +N(0) 2.984e-08 + N2 1.492e-08 1.527e-08 -7.826 -7.816 0.010 29.29 N(3) 1.736e-12 - NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 25.24 + NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 1.000e-01 - Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -0.96 -O(0) 7.448e-08 - O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 -Zn 1.538e-10 - Zn+2 1.392e-10 5.574e-11 -9.856 -10.254 -0.397 -23.18 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) +O(0) 7.443e-08 + O2 3.721e-08 3.808e-08 -7.429 -7.419 0.010 30.40 +Zn 1.628e-10 + Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -23.59 ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0) - Zn(OH)2 6.811e-12 6.970e-12 -11.167 -11.157 0.010 (0) - Zn(OH)3- 2.812e-15 2.197e-15 -14.551 -14.658 -0.107 (0) - Zn(OH)4-2 9.316e-20 3.470e-20 -19.031 -19.460 -0.429 (0) + Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010 (0) + Zn(OH)3- 2.812e-15 2.196e-15 -14.551 -14.658 -0.107 (0) + Zn(OH)4-2 9.315e-20 3.469e-20 -19.031 -19.460 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2065,7 +2080,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.406e-04 + NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 ------------------------------Surface composition------------------------------ @@ -2074,7 +2089,7 @@ Hfo 2.008e-01 sigma, C/m**2 1.228e-01 psi, V -4.780e+00 -F*psi/RT - 8.397e-03 exp(-F*psi/RT) + 8.398e-03 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2084,20 +2099,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH2+ 2.602e-06 0.520 2.602e-06 -5.585 - Hfo_sOH 2.047e-06 0.409 2.047e-06 -5.689 - Hfo_sOZn+ 3.136e-07 0.063 3.136e-07 -6.504 - Hfo_sO- 3.690e-08 0.007 3.691e-08 -7.433 + Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583 + Hfo_sOH 2.055e-06 0.411 2.055e-06 -5.687 + Hfo_sOZn+ 2.958e-07 0.059 2.958e-07 -6.529 + Hfo_sO- 3.704e-08 0.007 3.704e-08 -7.431 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.955 + Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.954 Hfo_wOH 8.737e-05 0.437 8.737e-05 -4.059 Hfo_wO- 1.575e-06 0.008 1.575e-06 -5.803 - Hfo_wOZn+ 1.401e-08 0.000 1.401e-08 -7.853 + Hfo_wOZn+ 1.317e-08 0.000 1.317e-08 -7.881 -----------------------------Solution composition------------------------------ @@ -2105,15 +2120,15 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.967e-02 9.967e-02 - Zn 9.967e-05 9.967e-05 + Zn 9.969e-05 9.969e-05 ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 @@ -2133,29 +2148,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 - OH- 1.312e-09 9.988e-10 -8.882 -9.001 -0.118 -3.65 + OH- 1.325e-09 1.009e-09 -8.878 -8.996 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.46 N(0) 1.543e-06 - N2 7.716e-07 7.895e-07 -6.113 -6.103 0.010 29.29 + N2 7.716e-07 7.896e-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 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.967e-02 - Na+ 9.967e-02 7.801e-02 -1.001 -1.108 -0.106 -0.96 + Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09 + NaOH 7.714e-21 7.893e-21 -20.113 -20.103 0.010 (0) O(0) 3.857e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 -Zn 9.967e-05 - Zn+2 9.967e-05 3.991e-05 -4.001 -4.399 -0.397 -23.18 - ZnOH+ 5.583e-09 4.361e-09 -8.253 -8.360 -0.107 (0) - Zn(OH)2 4.877e-12 4.990e-12 -11.312 -11.302 0.010 (0) - Zn(OH)3- 2.013e-18 1.573e-18 -17.696 -17.803 -0.107 (0) - Zn(OH)4-2 6.670e-26 2.484e-26 -25.176 -25.605 -0.429 (0) +Zn 9.969e-05 + Zn+2 9.969e-05 3.749e-05 -4.001 -4.426 -0.425 -23.59 + ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.388 -0.107 (0) + Zn(OH)2 4.582e-12 4.688e-12 -11.339 -11.329 0.010 (0) + Zn(OH)3- 1.891e-18 1.478e-18 -17.723 -17.830 -0.107 (0) + Zn(OH)4-2 6.267e-26 2.334e-26 -25.203 -25.632 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2167,7 +2183,7 @@ Zn 9.967e-05 N2(g) -2.93 -6.10 -3.18 N2 NH3(g) -58.84 -57.04 1.80 NH3 O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -5.90 5.60 11.50 Zn(OH)2 + Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 ------------------ @@ -2199,15 +2215,15 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.184e-04 + NaOH is reactant 1.000e+01 1.000e+01 1.177e-04 ------------------------------Surface composition------------------------------ Hfo - 9.690e-05 Surface charge, eq - 1.732e-01 sigma, C/m**2 + 9.689e-05 Surface charge, eq + 1.731e-01 sigma, C/m**2 1.153e-01 psi, V - -4.490e+00 -F*psi/RT + -4.489e+00 -F*psi/RT 1.123e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2218,10 +2234,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 2.135e-06 0.427 2.135e-06 -5.671 - Hfo_sOH2+ 2.040e-06 0.408 2.040e-06 -5.690 - Hfo_sOZn+ 7.737e-07 0.155 7.737e-07 -6.111 - Hfo_sO- 5.119e-08 0.010 5.119e-08 -7.291 + Hfo_sOH 2.155e-06 0.431 2.155e-06 -5.667 + Hfo_sOH2+ 2.059e-06 0.412 2.059e-06 -5.686 + Hfo_sOZn+ 7.340e-07 0.147 7.340e-07 -6.134 + Hfo_sO- 5.165e-08 0.010 5.166e-08 -7.287 Hfo_w 2.000e-04 moles @@ -2229,9 +2245,9 @@ Hfo_w Species Moles Fraction Molality Molality Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996 - Hfo_wOH2+ 9.652e-05 0.483 9.652e-05 -4.015 - Hfo_wO- 2.422e-06 0.012 2.422e-06 -5.616 - Hfo_wOZn+ 3.833e-08 0.000 3.833e-08 -7.416 + Hfo_wOH2+ 9.653e-05 0.483 9.653e-05 -4.015 + Hfo_wO- 2.421e-06 0.012 2.421e-06 -5.616 + Hfo_wOZn+ 3.603e-08 0.000 3.603e-08 -7.443 -----------------------------Solution composition------------------------------ @@ -2239,25 +2255,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.970e-02 9.970e-02 - Zn 9.919e-05 9.919e-05 + Zn 9.923e-05 9.923e-05 ----------------------------Description of solution---------------------------- pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.801e-06 + Total alkalinity (eq/kg) = -6.802e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.690e-05 + Electrical balance (eq) = -9.689e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 + Iterations = 22 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2267,29 +2283,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 - OH- 2.332e-09 1.776e-09 -8.632 -8.751 -0.118 -3.65 + OH- 2.355e-09 1.794e-09 -8.628 -8.746 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.31 -N(0) 1.111e-06 - N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.46 +N(0) 1.110e-06 + N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.970e-02 - Na+ 9.970e-02 7.802e-02 -1.001 -1.108 -0.106 -0.96 + Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 1.372e-20 1.404e-20 -19.863 -19.853 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 -Zn 9.919e-05 - Zn+2 9.918e-05 3.971e-05 -4.004 -4.401 -0.397 -23.18 - ZnOH+ 9.879e-09 7.717e-09 -8.005 -8.113 -0.107 (0) - Zn(OH)2 1.534e-11 1.570e-11 -10.814 -10.804 0.010 (0) - Zn(OH)3- 1.127e-17 8.800e-18 -16.948 -17.056 -0.107 (0) - Zn(OH)4-2 6.638e-25 2.472e-25 -24.178 -24.607 -0.429 (0) +Zn 9.923e-05 + Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -23.59 + ZnOH+ 9.283e-09 7.252e-09 -8.032 -8.140 -0.107 (0) + Zn(OH)2 1.442e-11 1.476e-11 -10.841 -10.831 0.010 (0) + Zn(OH)3- 1.059e-17 8.270e-18 -16.975 -17.083 -0.107 (0) + Zn(OH)4-2 6.238e-25 2.323e-25 -24.205 -24.634 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2301,7 +2318,7 @@ Zn 9.919e-05 N2(g) -3.07 -6.25 -3.18 N2 NH3(g) -58.80 -57.01 1.80 NH3 O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -5.40 6.10 11.50 Zn(OH)2 + Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 ------------------ @@ -2333,16 +2350,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 9.894e-05 + NaOH is reactant 1.000e+01 1.000e+01 9.831e-05 ------------------------------Surface composition------------------------------ Hfo - 8.261e-05 Surface charge, eq + 8.259e-05 Surface charge, eq 1.476e-01 sigma, C/m**2 - 1.074e-01 psi, V - -4.179e+00 -F*psi/RT - 1.532e-02 exp(-F*psi/RT) + 1.073e-01 psi, V + -4.178e+00 -F*psi/RT + 1.533e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2352,10 +2369,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOH 1.897e-06 0.379 1.897e-06 -5.722 - Hfo_sOZn+ 1.652e-06 0.330 1.652e-06 -5.782 - Hfo_sOH2+ 1.391e-06 0.278 1.391e-06 -5.857 - Hfo_sO- 5.928e-08 0.012 5.928e-08 -7.227 + Hfo_sOH 1.935e-06 0.387 1.935e-06 -5.713 + Hfo_sOZn+ 1.585e-06 0.317 1.585e-06 -5.800 + Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848 + Hfo_sO- 6.044e-08 0.012 6.044e-08 -7.219 Hfo_w 2.000e-04 moles @@ -2363,9 +2380,9 @@ Hfo_w Species Moles Fraction Molality Molality Hfo_wOH 1.133e-04 0.566 1.133e-04 -3.946 - Hfo_wOH2+ 8.306e-05 0.415 8.306e-05 -4.081 - Hfo_wO- 3.540e-06 0.018 3.540e-06 -5.451 - Hfo_wOZn+ 1.033e-07 0.001 1.033e-07 -6.986 + Hfo_wOH2+ 8.309e-05 0.415 8.309e-05 -4.080 + Hfo_wO- 3.538e-06 0.018 3.538e-06 -5.451 + Hfo_wOZn+ 9.715e-08 0.000 9.715e-08 -7.013 -----------------------------Solution composition------------------------------ @@ -2373,25 +2390,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.972e-02 9.972e-02 - Zn 9.824e-05 9.824e-05 + Zn 9.832e-05 9.832e-05 ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10328 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10336 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -3.810e-06 + Total alkalinity (eq/kg) = -3.811e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.261e-05 + Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 22 + Iterations = 24 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -2401,29 +2418,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 - OH- 4.147e-09 3.158e-09 -8.382 -8.501 -0.118 -3.65 + OH- 4.189e-09 3.190e-09 -8.378 -8.496 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.46 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(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.972e-02 - Na+ 9.972e-02 7.804e-02 -1.001 -1.108 -0.106 -0.96 + 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 -Zn 9.824e-05 - Zn+2 9.823e-05 3.933e-05 -4.008 -4.405 -0.397 -23.18 - ZnOH+ 1.740e-08 1.359e-08 -7.759 -7.867 -0.107 (0) - Zn(OH)2 4.806e-11 4.918e-11 -10.318 -10.308 0.010 (0) - Zn(OH)3- 6.274e-17 4.901e-17 -16.202 -16.310 -0.107 (0) - Zn(OH)4-2 6.574e-24 2.448e-24 -23.182 -23.611 -0.429 (0) +Zn 9.832e-05 + Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -23.59 + ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) + Zn(OH)2 4.518e-11 4.623e-11 -10.345 -10.335 0.010 (0) + Zn(OH)3- 5.898e-17 4.607e-17 -16.229 -16.337 -0.107 (0) + Zn(OH)4-2 6.180e-24 2.301e-24 -23.209 -23.638 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2435,7 +2453,7 @@ Zn 9.824e-05 N2(g) -3.21 -6.39 -3.18 N2 NH3(g) -58.77 -56.97 1.80 NH3 O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -4.91 6.59 11.50 Zn(OH)2 + Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 ------------------ @@ -2467,16 +2485,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.142e-05 + NaOH is reactant 1.000e+01 1.000e+01 8.082e-05 ------------------------------Surface composition------------------------------ Hfo - 6.972e-05 Surface charge, eq - 1.246e-01 sigma, C/m**2 - 9.895e-02 psi, V + 6.970e-05 Surface charge, eq + 1.245e-01 sigma, C/m**2 + 9.893e-02 psi, V -3.851e+00 -F*psi/RT - 2.125e-02 exp(-F*psi/RT) + 2.126e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2486,20 +2504,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 2.839e-06 0.568 2.839e-06 -5.547 - Hfo_sOH 1.340e-06 0.268 1.340e-06 -5.873 - Hfo_sOH2+ 7.666e-07 0.153 7.666e-07 -6.115 - Hfo_sO- 5.370e-08 0.011 5.370e-08 -7.270 + Hfo_sOZn+ 2.764e-06 0.553 2.764e-06 -5.558 + Hfo_sOH 1.387e-06 0.277 1.387e-06 -5.858 + Hfo_sOH2+ 7.937e-07 0.159 7.937e-07 -6.100 + Hfo_sO- 5.552e-08 0.011 5.552e-08 -7.256 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.239e-04 0.620 1.239e-04 -3.907 - Hfo_wOH2+ 7.086e-05 0.354 7.086e-05 -4.150 - Hfo_wO- 4.963e-06 0.025 4.963e-06 -5.304 - Hfo_wOZn+ 2.748e-07 0.001 2.748e-07 -6.561 + Hfo_wOH 1.239e-04 0.619 1.239e-04 -3.907 + Hfo_wOH2+ 7.090e-05 0.354 7.090e-05 -4.149 + Hfo_wO- 4.959e-06 0.025 4.959e-06 -5.305 + Hfo_wOZn+ 2.585e-07 0.001 2.585e-07 -6.588 -----------------------------Solution composition------------------------------ @@ -2507,23 +2525,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.973e-02 9.973e-02 - Zn 9.689e-05 9.689e-05 + Zn 9.698e-05 9.698e-05 ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10336 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.116e-06 + Total alkalinity (eq/kg) = -2.118e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.972e-05 + Electrical balance (eq) = -6.970e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 Total H = 1.110123e+02 @@ -2535,29 +2553,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 - OH- 7.375e-09 5.617e-09 -8.132 -8.251 -0.118 -3.65 + OH- 7.449e-09 5.672e-09 -8.128 -8.246 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.46 N(0) 5.751e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 N(3) 3.950e-13 NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.973e-02 - Na+ 9.973e-02 7.805e-02 -1.001 -1.108 -0.106 -0.96 + Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 4.340e-20 4.441e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40 -Zn 9.689e-05 - Zn+2 9.686e-05 3.878e-05 -4.014 -4.411 -0.398 -23.18 - ZnOH+ 3.051e-08 2.383e-08 -7.516 -7.623 -0.107 (0) - Zn(OH)2 1.498e-10 1.533e-10 -9.824 -9.814 0.010 (0) - Zn(OH)3- 3.479e-16 2.718e-16 -15.459 -15.566 -0.107 (0) - Zn(OH)4-2 6.482e-23 2.414e-23 -22.188 -22.617 -0.429 (0) +Zn 9.698e-05 + Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -23.59 + ZnOH+ 2.868e-08 2.241e-08 -7.542 -7.650 -0.107 (0) + Zn(OH)2 1.409e-10 1.442e-10 -9.851 -9.841 0.010 (0) + Zn(OH)3- 3.271e-16 2.555e-16 -15.485 -15.593 -0.107 (0) + Zn(OH)4-2 6.095e-23 2.270e-23 -22.215 -22.644 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2569,7 +2588,7 @@ Zn 9.689e-05 N2(g) -3.36 -6.53 -3.18 N2 NH3(g) -58.73 -56.94 1.80 NH3 O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -4.41 7.09 11.50 Zn(OH)2 + Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 ------------------ @@ -2601,16 +2620,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 6.581e-05 + NaOH is reactant 1.000e+01 1.000e+01 6.522e-05 ------------------------------Surface composition------------------------------ Hfo - 5.823e-05 Surface charge, eq - 1.041e-01 sigma, C/m**2 - 9.015e-02 psi, V - -3.509e+00 -F*psi/RT - 2.992e-02 exp(-F*psi/RT) + 5.821e-05 Surface charge, eq + 1.040e-01 sigma, C/m**2 + 9.013e-02 psi, V + -3.508e+00 -F*psi/RT + 2.995e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2620,10 +2639,10 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 3.882e-06 0.776 3.882e-06 -5.411 - Hfo_sOH 7.435e-07 0.149 7.435e-07 -6.129 - Hfo_sOH2+ 3.368e-07 0.067 3.368e-07 -6.473 - Hfo_sO- 3.761e-08 0.008 3.761e-08 -7.425 + Hfo_sOZn+ 3.828e-06 0.766 3.828e-06 -5.417 + Hfo_sOH 7.791e-07 0.156 7.791e-07 -6.108 + Hfo_sOH2+ 3.532e-07 0.071 3.532e-07 -6.452 + Hfo_sO- 3.937e-08 0.008 3.937e-08 -7.405 Hfo_w 2.000e-04 moles @@ -2631,9 +2650,9 @@ Hfo_w Species Moles Fraction Molality Molality Hfo_wOH 1.325e-04 0.663 1.325e-04 -3.878 - Hfo_wOH2+ 6.003e-05 0.300 6.003e-05 -4.222 - Hfo_wO- 6.704e-06 0.034 6.704e-06 -5.174 - Hfo_wOZn+ 7.247e-07 0.004 7.247e-07 -6.140 + Hfo_wOH2+ 6.008e-05 0.300 6.008e-05 -4.221 + Hfo_wO- 6.698e-06 0.033 6.698e-06 -5.174 + Hfo_wOZn+ 6.820e-07 0.003 6.820e-07 -6.166 -----------------------------Solution composition------------------------------ @@ -2641,23 +2660,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.975e-02 9.975e-02 - Zn 9.539e-05 9.539e-05 + Zn 9.549e-05 9.549e-05 ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.144e-06 + Total alkalinity (eq/kg) = -1.147e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.823e-05 + Electrical balance (eq) = -5.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 Total H = 1.110123e+02 @@ -2669,29 +2688,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 - OH- 1.312e-08 9.988e-09 -7.882 -8.001 -0.118 -3.65 + OH- 1.325e-08 1.009e-08 -7.878 -7.996 -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 -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 18.22 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.46 N(0) 4.139e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 N(3) 4.657e-13 NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.975e-02 - Na+ 9.975e-02 7.806e-02 -1.001 -1.108 -0.106 -0.96 + Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.719e-20 7.899e-20 -19.112 -19.102 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 -Zn 9.539e-05 - Zn+2 9.534e-05 3.817e-05 -4.021 -4.418 -0.398 -23.18 - ZnOH+ 5.340e-08 4.171e-08 -7.272 -7.380 -0.107 (0) - Zn(OH)2 4.664e-10 4.773e-10 -9.331 -9.321 0.010 (0) - Zn(OH)3- 1.926e-15 1.504e-15 -14.715 -14.823 -0.107 (0) - Zn(OH)4-2 6.381e-22 2.376e-22 -21.195 -21.624 -0.429 (0) +Zn 9.549e-05 + Zn+2 9.544e-05 3.589e-05 -4.020 -4.445 -0.425 -23.59 + ZnOH+ 5.021e-08 3.922e-08 -7.299 -7.406 -0.107 (0) + Zn(OH)2 4.386e-10 4.488e-10 -9.358 -9.348 0.010 (0) + Zn(OH)3- 1.811e-15 1.414e-15 -14.742 -14.849 -0.107 (0) + Zn(OH)4-2 6.000e-22 2.234e-22 -21.222 -21.651 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2703,7 +2723,7 @@ Zn 9.539e-05 N2(g) -3.50 -6.67 -3.18 N2 NH3(g) -58.70 -56.90 1.80 NH3 O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -3.92 7.58 11.50 Zn(OH)2 + Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 ------------------ @@ -2735,16 +2755,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.145e-05 + NaOH is reactant 1.000e+01 1.000e+01 5.093e-05 ------------------------------Surface composition------------------------------ Hfo - 4.815e-05 Surface charge, eq - 8.603e-02 sigma, C/m**2 - 8.106e-02 psi, V - -3.155e+00 -F*psi/RT - 4.264e-02 exp(-F*psi/RT) + 4.811e-05 Surface charge, eq + 8.597e-02 sigma, C/m**2 + 8.102e-02 psi, V + -3.154e+00 -F*psi/RT + 4.270e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2754,20 +2774,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.505e-06 0.901 4.505e-06 -5.346 - Hfo_sOH 3.472e-07 0.069 3.472e-07 -6.459 - Hfo_sOH2+ 1.260e-07 0.025 1.260e-07 -6.900 - Hfo_sO- 2.191e-08 0.004 2.191e-08 -7.659 + Hfo_sOZn+ 4.478e-06 0.896 4.478e-06 -5.349 + Hfo_sOH 3.663e-07 0.073 3.663e-07 -6.436 + Hfo_sOH2+ 1.331e-07 0.027 1.331e-07 -6.876 + Hfo_sO- 2.309e-08 0.005 2.309e-08 -7.637 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.389e-04 0.695 1.389e-04 -3.857 - Hfo_wOH2+ 5.042e-05 0.252 5.042e-05 -4.297 - Hfo_wO- 8.769e-06 0.044 8.769e-06 -5.057 - Hfo_wOZn+ 1.888e-06 0.009 1.888e-06 -5.724 + Hfo_wOH 1.390e-04 0.695 1.390e-04 -3.857 + Hfo_wOH2+ 5.050e-05 0.253 5.050e-05 -4.297 + Hfo_wO- 8.759e-06 0.044 8.759e-06 -5.058 + Hfo_wOZn+ 1.779e-06 0.009 1.779e-06 -5.750 -----------------------------Solution composition------------------------------ @@ -2775,23 +2795,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.976e-02 9.976e-02 - Zn 9.361e-05 9.361e-05 + Zn 9.374e-05 9.374e-05 ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -5.620e-07 + Total alkalinity (eq/kg) = -5.675e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.815e-05 + Electrical balance (eq) = -4.811e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 Total H = 1.110124e+02 @@ -2803,29 +2823,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 - OH- 2.332e-08 1.776e-08 -7.632 -7.751 -0.118 -3.65 + OH- 2.355e-08 1.794e-08 -7.628 -7.746 -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 -42.992 -42.982 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.31 -N(0) 2.979e-07 - N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.46 +N(0) 2.980e-07 + N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29 N(3) 5.489e-13 - NO2- 5.489e-13 4.135e-13 -12.260 -12.383 -0.123 25.24 + NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.976e-02 - Na+ 9.976e-02 7.807e-02 -1.001 -1.107 -0.106 -0.96 + Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 1.373e-19 1.405e-19 -18.862 -18.852 0.010 (0) O(0) 7.447e-07 O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40 -Zn 9.361e-05 - Zn+2 9.351e-05 3.744e-05 -4.029 -4.427 -0.398 -23.18 - ZnOH+ 9.314e-08 7.276e-08 -7.031 -7.138 -0.107 (0) - Zn(OH)2 1.447e-09 1.480e-09 -8.840 -8.830 0.010 (0) - Zn(OH)3- 1.062e-14 8.297e-15 -13.974 -14.081 -0.107 (0) - Zn(OH)4-2 6.258e-21 2.330e-21 -20.204 -20.633 -0.429 (0) +Zn 9.374e-05 + Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -23.59 + ZnOH+ 8.762e-08 6.845e-08 -7.057 -7.165 -0.107 (0) + Zn(OH)2 1.361e-09 1.393e-09 -8.866 -8.856 0.010 (0) + Zn(OH)3- 9.992e-15 7.805e-15 -14.000 -14.108 -0.107 (0) + Zn(OH)4-2 5.888e-21 2.192e-21 -20.230 -20.659 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2837,7 +2858,7 @@ Zn 9.361e-05 N2(g) -3.64 -6.82 -3.18 N2 NH3(g) -58.66 -56.86 1.80 NH3 O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -3.43 8.07 11.50 Zn(OH)2 + Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 ------------------ @@ -2869,16 +2890,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 3.621e-05 + NaOH is reactant 1.000e+01 1.000e+01 3.593e-05 ------------------------------Surface composition------------------------------ Hfo - 3.964e-05 Surface charge, eq - 7.083e-02 sigma, C/m**2 - 7.204e-02 psi, V - -2.804e+00 -F*psi/RT - 6.057e-02 exp(-F*psi/RT) + 3.957e-05 Surface charge, eq + 7.070e-02 sigma, C/m**2 + 7.195e-02 psi, V + -2.801e+00 -F*psi/RT + 6.077e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -2888,20 +2909,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.793e-06 0.959 4.793e-06 -5.319 - Hfo_sOH 1.514e-07 0.030 1.514e-07 -6.820 - Hfo_sOH2+ 4.389e-08 0.009 4.389e-08 -7.358 - Hfo_sO- 1.196e-08 0.002 1.196e-08 -7.922 + Hfo_sOZn+ 4.781e-06 0.956 4.781e-06 -5.320 + Hfo_sOH 1.598e-07 0.032 1.598e-07 -6.797 + Hfo_sOH2+ 4.647e-08 0.009 4.647e-08 -7.333 + Hfo_sO- 1.258e-08 0.003 1.258e-08 -7.900 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.426e-04 0.713 1.426e-04 -3.846 - Hfo_wOH2+ 4.136e-05 0.207 4.136e-05 -4.383 - Hfo_wO- 1.127e-05 0.056 1.127e-05 -4.948 - Hfo_wOZn+ 4.729e-06 0.024 4.729e-06 -5.325 + Hfo_wOH 1.428e-04 0.714 1.428e-04 -3.845 + Hfo_wOH2+ 4.152e-05 0.208 4.152e-05 -4.382 + Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949 + Hfo_wOZn+ 4.474e-06 0.022 4.474e-06 -5.349 -----------------------------Solution composition------------------------------ @@ -2909,23 +2930,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.978e-02 9.978e-02 - Zn 9.048e-05 9.048e-05 + Zn 9.075e-05 9.075e-05 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10329 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.729e-07 + Total alkalinity (eq/kg) = -1.822e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.964e-05 + Electrical balance (eq) = -3.957e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 Total H = 1.110124e+02 @@ -2937,29 +2958,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 - OH- 4.148e-08 3.158e-08 -7.382 -7.501 -0.118 -3.65 + 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 -42.920 -42.910 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.31 -N(0) 2.145e-07 - N2 1.073e-07 1.098e-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 + NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.46 +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 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.978e-02 - Na+ 9.978e-02 7.809e-02 -1.001 -1.107 -0.106 -0.96 -O(0) 5.359e-07 - O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40 -Zn 9.048e-05 - Zn+2 9.031e-05 3.616e-05 -4.044 -4.442 -0.398 -23.18 - ZnOH+ 1.600e-07 1.250e-07 -6.796 -6.903 -0.107 (0) - Zn(OH)2 4.418e-09 4.521e-09 -8.355 -8.345 0.010 (0) - Zn(OH)3- 5.768e-14 4.506e-14 -13.239 -13.346 -0.107 (0) - Zn(OH)4-2 6.044e-20 2.251e-20 -19.219 -19.648 -0.429 (0) + 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) 5.358e-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 -23.59 + ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) + Zn(OH)2 4.163e-09 4.260e-09 -8.381 -8.371 0.010 (0) + Zn(OH)3- 5.435e-14 4.246e-14 -13.265 -13.372 -0.107 (0) + Zn(OH)4-2 5.695e-20 2.121e-20 -19.245 -19.674 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -2971,7 +2993,7 @@ Zn 9.048e-05 N2(g) -3.78 -6.96 -3.18 N2 NH3(g) -58.62 -56.83 1.80 NH3 O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -2.94 8.56 11.50 Zn(OH)2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 ------------------ @@ -3003,16 +3025,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.692e-05 + NaOH is reactant 1.000e+01 1.000e+01 1.705e-05 ------------------------------Surface composition------------------------------ Hfo - 3.301e-05 Surface charge, eq - 5.899e-02 sigma, C/m**2 - 6.389e-02 psi, V - -2.487e+00 -F*psi/RT - 8.317e-02 exp(-F*psi/RT) + 3.287e-05 Surface charge, eq + 5.874e-02 sigma, C/m**2 + 6.371e-02 psi, V + -2.480e+00 -F*psi/RT + 8.376e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3022,20 +3044,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.910e-06 0.982 4.910e-06 -5.309 - Hfo_sOH 6.823e-08 0.014 6.823e-08 -7.166 - Hfo_sOH2+ 1.527e-08 0.003 1.527e-08 -7.816 - Hfo_sO- 6.982e-09 0.001 6.982e-09 -8.156 + Hfo_sOZn+ 4.905e-06 0.981 4.905e-06 -5.309 + Hfo_sOH 7.162e-08 0.014 7.162e-08 -7.145 + Hfo_sOH2+ 1.615e-08 0.003 1.615e-08 -7.792 + Hfo_sO- 7.277e-09 0.001 7.277e-09 -8.138 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.427e-04 0.713 1.427e-04 -3.846 - Hfo_wOH2+ 3.195e-05 0.160 3.195e-05 -4.496 - Hfo_wO- 1.460e-05 0.073 1.460e-05 -4.836 - Hfo_wOZn+ 1.075e-05 0.054 1.075e-05 -4.969 + Hfo_wOH 1.430e-04 0.715 1.430e-04 -3.845 + Hfo_wOH2+ 3.224e-05 0.161 3.224e-05 -4.492 + Hfo_wO- 1.453e-05 0.073 1.453e-05 -4.838 + Hfo_wOZn+ 1.025e-05 0.051 1.025e-05 -4.989 -----------------------------Solution composition------------------------------ @@ -3043,27 +3065,27 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.980e-02 9.980e-02 - Zn 8.434e-05 8.434e-05 + Zn 8.484e-05 8.484e-05 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10330 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.491e-07 + Total alkalinity (eq/kg) = 1.338e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.301e-05 + Electrical balance (eq) = -3.287e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 Total H = 1.110124e+02 - Total O = 5.580622e+01 + Total O = 5.580621e+01 ----------------------------Distribution of species---------------------------- @@ -3071,29 +3093,30 @@ Hfo_w Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 - OH- 7.375e-08 5.617e-08 -7.132 -7.251 -0.118 -3.65 + OH- 7.449e-08 5.672e-08 -7.128 -7.246 -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 -42.849 -42.839 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.31 + 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 24.46 N(0) 1.546e-07 - N2 7.728e-08 7.909e-08 -7.112 -7.102 0.010 29.29 + N2 7.730e-08 7.910e-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 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.980e-02 - Na+ 9.980e-02 7.810e-02 -1.001 -1.107 -0.106 -0.96 -O(0) 3.855e-07 + 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) 3.854e-07 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 -Zn 8.434e-05 - Zn+2 8.406e-05 3.366e-05 -4.075 -4.473 -0.398 -23.18 - ZnOH+ 2.648e-07 2.068e-07 -6.577 -6.684 -0.107 (0) - Zn(OH)2 1.301e-08 1.331e-08 -7.886 -7.876 0.010 (0) - Zn(OH)3- 3.019e-13 2.359e-13 -12.520 -12.627 -0.107 (0) - Zn(OH)4-2 5.626e-19 2.095e-19 -18.250 -18.679 -0.429 (0) +Zn 8.484e-05 + Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -23.59 + ZnOH+ 2.502e-07 1.955e-07 -6.602 -6.709 -0.107 (0) + Zn(OH)2 1.229e-08 1.258e-08 -7.910 -7.900 0.010 (0) + Zn(OH)3- 2.854e-13 2.229e-13 -12.545 -12.652 -0.107 (0) + Zn(OH)4-2 5.317e-19 1.980e-19 -18.274 -18.703 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3105,7 +3128,7 @@ Zn 8.434e-05 N2(g) -3.93 -7.10 -3.18 N2 NH3(g) -58.59 -56.79 1.80 NH3 O2(g) -3.81 -6.71 -2.89 O2 - Zn(OH)2(e) -2.48 9.02 11.50 Zn(OH)2 + Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 ------------------ @@ -3137,16 +3160,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -8.180e-06 + NaOH is reactant 1.000e+01 1.000e+01 -7.649e-06 ------------------------------Surface composition------------------------------ Hfo - 2.840e-05 Surface charge, eq - 5.075e-02 sigma, C/m**2 - 5.750e-02 psi, V - -2.238e+00 -F*psi/RT - 1.067e-01 exp(-F*psi/RT) + 2.819e-05 Surface charge, eq + 5.037e-02 sigma, C/m**2 + 5.718e-02 psi, V + -2.226e+00 -F*psi/RT + 1.080e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3156,20 +3179,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.955e-06 0.991 4.955e-06 -5.305 - Hfo_sOH 3.438e-08 0.007 3.438e-08 -7.464 - Hfo_sOH2+ 5.550e-09 0.001 5.550e-09 -8.256 - Hfo_sO- 4.878e-09 0.001 4.878e-09 -8.312 + Hfo_sOZn+ 4.953e-06 0.991 4.953e-06 -5.305 + Hfo_sOH 3.577e-08 0.007 3.577e-08 -7.447 + Hfo_sOH2+ 5.846e-09 0.001 5.846e-09 -8.233 + Hfo_sO- 5.014e-09 0.001 5.014e-09 -8.300 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.375e-04 0.688 1.375e-04 -3.862 - Hfo_wOH2+ 2.220e-05 0.111 2.220e-05 -4.654 - Hfo_wOZn+ 2.076e-05 0.104 2.076e-05 -4.683 - Hfo_wO- 1.951e-05 0.098 1.951e-05 -4.710 + Hfo_wOH 1.381e-04 0.690 1.381e-04 -3.860 + Hfo_wOH2+ 2.256e-05 0.113 2.256e-05 -4.647 + Hfo_wOZn+ 2.002e-05 0.100 2.002e-05 -4.699 + Hfo_wO- 1.935e-05 0.097 1.935e-05 -4.713 -----------------------------Solution composition------------------------------ @@ -3177,23 +3200,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.982e-02 9.982e-02 - Zn 7.429e-05 7.429e-05 + Zn 7.503e-05 7.503e-05 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10330 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.958e-07 + Total alkalinity (eq/kg) = 4.724e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.840e-05 + Electrical balance (eq) = -2.819e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110125e+02 @@ -3204,30 +3227,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.312e-07 9.988e-08 -6.882 -7.001 -0.118 -3.65 + OH- 1.325e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 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 -42.778 -42.768 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.46 N(0) 1.110e-07 N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 N(3) 8.991e-13 NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.982e-02 - Na+ 9.982e-02 7.812e-02 -1.001 -1.107 -0.106 -0.96 + Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.725e-19 7.905e-19 -18.112 -18.102 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 -Zn 7.429e-05 - Zn+2 7.384e-05 2.956e-05 -4.132 -4.529 -0.398 -23.18 - ZnOH+ 4.136e-07 3.231e-07 -6.383 -6.491 -0.107 (0) - Zn(OH)2 3.613e-08 3.697e-08 -7.442 -7.432 0.010 (0) - Zn(OH)3- 1.491e-12 1.165e-12 -11.826 -11.934 -0.107 (0) - Zn(OH)4-2 4.942e-18 1.840e-18 -17.306 -17.735 -0.429 (0) +Zn 7.503e-05 + Zn+2 7.460e-05 2.806e-05 -4.127 -4.552 -0.425 -23.59 + ZnOH+ 3.925e-07 3.066e-07 -6.406 -6.513 -0.107 (0) + Zn(OH)2 3.428e-08 3.508e-08 -7.465 -7.455 0.010 (0) + Zn(OH)3- 1.415e-12 1.106e-12 -11.849 -11.956 -0.107 (0) + Zn(OH)4-2 4.690e-18 1.746e-18 -17.329 -17.758 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3239,7 +3263,7 @@ Zn 7.429e-05 N2(g) -4.07 -7.25 -3.18 N2 NH3(g) -58.55 -56.76 1.80 NH3 O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -2.03 9.47 11.50 Zn(OH)2 + Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 ------------------ @@ -3271,16 +3295,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -3.701e-05 + NaOH is reactant 1.000e+01 1.000e+01 -3.630e-05 ------------------------------Surface composition------------------------------ Hfo - 2.539e-05 Surface charge, eq - 4.536e-02 sigma, C/m**2 - 5.294e-02 psi, V - -2.060e+00 -F*psi/RT - 1.274e-01 exp(-F*psi/RT) + 2.512e-05 Surface charge, eq + 4.488e-02 sigma, C/m**2 + 5.252e-02 psi, V + -2.044e+00 -F*psi/RT + 1.295e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3290,20 +3314,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.974e-06 0.995 4.974e-06 -5.303 - Hfo_sOH 1.969e-08 0.004 1.969e-08 -7.706 - Hfo_sO- 4.160e-09 0.001 4.160e-09 -8.381 - Hfo_sOH2+ 2.135e-09 0.000 2.135e-09 -8.671 + Hfo_sOZn+ 4.973e-06 0.995 4.973e-06 -5.303 + Hfo_sOH 2.032e-08 0.004 2.032e-08 -7.692 + Hfo_sO- 4.224e-09 0.001 4.224e-09 -8.374 + Hfo_sOH2+ 2.240e-09 0.000 2.240e-09 -8.650 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.262e-04 0.631 1.262e-04 -3.899 - Hfo_wOZn+ 3.340e-05 0.167 3.340e-05 -4.476 - Hfo_wO- 2.667e-05 0.133 2.667e-05 -4.574 - Hfo_wOH2+ 1.369e-05 0.068 1.369e-05 -4.864 + Hfo_wOH 1.270e-04 0.635 1.270e-04 -3.896 + Hfo_wOZn+ 3.255e-05 0.163 3.255e-05 -4.487 + Hfo_wO- 2.641e-05 0.132 2.641e-05 -4.578 + Hfo_wOH2+ 1.400e-05 0.070 1.400e-05 -4.854 -----------------------------Solution composition------------------------------ @@ -3311,25 +3335,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.985e-02 9.985e-02 - Zn 6.163e-05 6.163e-05 + Zn 6.248e-05 6.248e-05 ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.605e-07 + Total alkalinity (eq/kg) = 9.254e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.539e-05 + Electrical balance (eq) = -2.512e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 25 + Iterations = 23 Total H = 1.110125e+02 Total O = 5.580627e+01 @@ -3338,30 +3362,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 2.332e-07 1.776e-07 -6.632 -6.751 -0.118 -3.65 + OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 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 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.31 -N(0) 7.992e-08 - N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -54.598 -54.726 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.46 +N(0) 7.994e-08 + N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29 N(3) 1.060e-12 - NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24 + NO2- 1.060e-12 7.985e-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 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.985e-02 - Na+ 9.985e-02 7.814e-02 -1.001 -1.107 -0.106 -0.96 + 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 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 -Zn 6.163e-05 - Zn+2 6.093e-05 2.440e-05 -4.215 -4.613 -0.397 -23.18 - ZnOH+ 6.069e-07 4.741e-07 -6.217 -6.324 -0.107 (0) - Zn(OH)2 9.427e-08 9.647e-08 -7.026 -7.016 0.010 (0) - Zn(OH)3- 6.921e-12 5.406e-12 -11.160 -11.267 -0.107 (0) - Zn(OH)4-2 4.078e-17 1.519e-17 -16.390 -16.819 -0.429 (0) + O2 9.989e-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 -23.59 + ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) + Zn(OH)2 8.983e-08 9.192e-08 -7.047 -7.037 0.010 (0) + Zn(OH)3- 6.595e-12 5.152e-12 -11.181 -11.288 -0.107 (0) + Zn(OH)4-2 3.886e-17 1.447e-17 -16.411 -16.840 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3373,7 +3398,7 @@ Zn 6.163e-05 N2(g) -4.21 -7.39 -3.18 N2 NH3(g) -58.52 -56.72 1.80 NH3 O2(g) -4.10 -6.99 -2.89 O2 - Zn(OH)2(e) -1.62 9.88 11.50 Zn(OH)2 + Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 ------------------ @@ -3405,16 +3430,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -6.601e-05 + NaOH is reactant 1.000e+01 1.000e+01 -6.535e-05 ------------------------------Surface composition------------------------------ Hfo - 2.316e-05 Surface charge, eq - 4.138e-02 sigma, C/m**2 - 4.935e-02 psi, V - -1.921e+00 -F*psi/RT - 1.465e-01 exp(-F*psi/RT) + 2.288e-05 Surface charge, eq + 4.088e-02 sigma, C/m**2 + 4.889e-02 psi, V + -1.903e+00 -F*psi/RT + 1.491e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3424,20 +3449,20 @@ Hfo_s Mole Log Species Moles Fraction Molality Molality - Hfo_sOZn+ 4.983e-06 0.997 4.983e-06 -5.303 - Hfo_sOH 1.236e-08 0.002 1.236e-08 -7.908 - Hfo_sO- 4.040e-09 0.001 4.040e-09 -8.394 - Hfo_sOH2+ 8.667e-10 0.000 8.667e-10 -9.062 + Hfo_sOZn+ 4.982e-06 0.996 4.982e-06 -5.303 + Hfo_sOH 1.269e-08 0.003 1.269e-08 -7.896 + Hfo_sO- 4.074e-09 0.001 4.074e-09 -8.390 + Hfo_sOH2+ 9.061e-10 0.000 9.061e-10 -9.043 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.100e-04 0.550 1.100e-04 -3.959 - Hfo_wOZn+ 4.640e-05 0.232 4.640e-05 -4.333 - Hfo_wO- 3.593e-05 0.180 3.593e-05 -4.445 - Hfo_wOH2+ 7.708e-06 0.039 7.708e-06 -5.113 + Hfo_wOH 1.109e-04 0.555 1.109e-04 -3.955 + Hfo_wOZn+ 4.558e-05 0.228 4.558e-05 -4.341 + Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449 + Hfo_wOH2+ 7.916e-06 0.040 7.916e-06 -5.102 -----------------------------Solution composition------------------------------ @@ -3445,23 +3470,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.988e-02 9.988e-02 - Zn 4.862e-05 4.862e-05 + Zn 4.944e-05 4.944e-05 ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.684e-06 + Total alkalinity (eq/kg) = 1.631e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.316e-05 + Electrical balance (eq) = -2.288e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110126e+02 @@ -3472,30 +3497,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 4.147e-07 3.158e-07 -6.382 -6.501 -0.118 -3.65 + OH- 4.189e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 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 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.31 -N(0) 5.760e-08 - N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29 + NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.694 -56.684 0.010 24.46 +N(0) 5.762e-08 + N2 2.881e-08 2.948e-08 -7.540 -7.530 0.010 29.29 N(3) 1.250e-12 NO2- 1.250e-12 9.415e-13 -11.903 -12.026 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.988e-02 - Na+ 9.988e-02 7.817e-02 -1.001 -1.107 -0.106 -0.96 + 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 -Zn 4.862e-05 - Zn+2 4.754e-05 1.904e-05 -4.323 -4.720 -0.397 -23.18 - ZnOH+ 8.421e-07 6.578e-07 -6.075 -6.182 -0.107 (0) - Zn(OH)2 2.326e-07 2.380e-07 -6.633 -6.623 0.010 (0) - Zn(OH)3- 3.037e-11 2.372e-11 -10.518 -10.625 -0.107 (0) - Zn(OH)4-2 3.182e-16 1.185e-16 -15.497 -15.926 -0.429 (0) + O2 7.184e-08 7.352e-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 -23.59 + ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) + Zn(OH)2 2.225e-07 2.277e-07 -6.653 -6.643 0.010 (0) + Zn(OH)3- 2.905e-11 2.269e-11 -10.537 -10.644 -0.107 (0) + Zn(OH)4-2 3.043e-16 1.133e-16 -15.517 -15.946 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3507,7 +3533,7 @@ Zn 4.862e-05 N2(g) -4.35 -7.53 -3.18 N2 NH3(g) -58.48 -56.68 1.80 NH3 O2(g) -4.24 -7.13 -2.89 O2 - Zn(OH)2(e) -1.22 10.28 11.50 Zn(OH)2 + Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 ------------------ @@ -3539,16 +3565,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -9.297e-05 + NaOH is reactant 1.000e+01 1.000e+01 -9.247e-05 ------------------------------Surface composition------------------------------ Hfo - 2.106e-05 Surface charge, eq - 3.764e-02 sigma, C/m**2 - 4.581e-02 psi, V - -1.783e+00 -F*psi/RT - 1.681e-01 exp(-F*psi/RT) + 2.080e-05 Surface charge, eq + 3.717e-02 sigma, C/m**2 + 4.535e-02 psi, V + -1.765e+00 -F*psi/RT + 1.711e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3559,19 +3585,19 @@ Hfo_s Species Moles Fraction Molality Molality Hfo_sOZn+ 4.987e-06 0.997 4.987e-06 -5.302 - Hfo_sOH 8.199e-09 0.002 8.199e-09 -8.086 - Hfo_sO- 4.151e-09 0.001 4.151e-09 -8.382 - Hfo_sOH2+ 3.710e-10 0.000 3.710e-10 -9.431 + Hfo_sOH 8.387e-09 0.002 8.387e-09 -8.076 + Hfo_sO- 4.171e-09 0.001 4.171e-09 -8.380 + Hfo_sOH2+ 3.863e-10 0.000 3.863e-10 -9.413 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 9.139e-05 0.457 9.139e-05 -4.039 - Hfo_wOZn+ 5.821e-05 0.291 5.821e-05 -4.235 - Hfo_wO- 4.627e-05 0.231 4.627e-05 -4.335 - Hfo_wOH2+ 4.135e-06 0.021 4.135e-06 -5.383 + Hfo_wOH 9.233e-05 0.462 9.233e-05 -4.035 + Hfo_wOZn+ 5.749e-05 0.287 5.749e-05 -4.240 + Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338 + Hfo_wOH2+ 4.253e-06 0.021 4.253e-06 -5.371 -----------------------------Solution composition------------------------------ @@ -3579,25 +3605,25 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.991e-02 9.991e-02 - Zn 3.680e-05 3.680e-05 + Zn 3.752e-05 3.752e-05 ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10331 - Density (g/cm3) = 1.00264 + pe = 11.951 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.911e-06 + Total alkalinity (eq/kg) = 2.832e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.106e-05 + Electrical balance (eq) = -2.080e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 + Iterations = 23 Total H = 1.110126e+02 Total O = 5.580632e+01 @@ -3606,30 +3632,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 7.375e-07 5.617e-07 -6.132 -6.251 -0.118 -3.65 + OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 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 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.31 -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 + NH4+ 0.000e+00 0.000e+00 -55.024 -55.152 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.46 +N(0) 4.172e-08 + N2 2.086e-08 2.135e-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 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.991e-02 - Na+ 9.991e-02 7.819e-02 -1.000 -1.107 -0.106 -0.96 -O(0) 1.035e-07 - O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 -Zn 3.680e-05 - Zn+2 3.515e-05 1.408e-05 -4.454 -4.852 -0.397 -23.18 - ZnOH+ 1.107e-06 8.650e-07 -5.956 -6.063 -0.107 (0) - Zn(OH)2 5.439e-07 5.566e-07 -6.264 -6.254 0.010 (0) - Zn(OH)3- 1.263e-10 9.864e-11 -9.899 -10.006 -0.107 (0) - Zn(OH)4-2 2.353e-15 8.761e-16 -14.628 -15.057 -0.429 (0) + 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 5.158e-08 5.278e-08 -7.288 -7.278 0.010 30.40 +Zn 3.752e-05 + Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -23.59 + ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) + Zn(OH)2 5.223e-07 5.345e-07 -6.282 -6.272 0.010 (0) + Zn(OH)3- 1.213e-10 9.473e-11 -9.916 -10.024 -0.107 (0) + Zn(OH)4-2 2.259e-15 8.414e-16 -14.646 -15.075 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3638,10 +3665,10 @@ Zn 3.680e-05 Fix_H+ -7.75 -7.75 0.00 H+ 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) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 - Zn(OH)2(e) -0.85 10.65 11.50 Zn(OH)2 + N2(g) -4.49 -7.67 -3.18 N2 + NH3(g) -58.44 -56.65 1.80 NH3 + O2(g) -4.39 -7.28 -2.89 O2 + Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 ------------------ @@ -3673,16 +3700,16 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.170e-04 + NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 ------------------------------Surface composition------------------------------ Hfo - 1.877e-05 Surface charge, eq - 3.353e-02 sigma, C/m**2 - 4.171e-02 psi, V - -1.623e+00 -F*psi/RT - 1.972e-01 exp(-F*psi/RT) + 1.854e-05 Surface charge, eq + 3.313e-02 sigma, C/m**2 + 4.129e-02 psi, V + -1.607e+00 -F*psi/RT + 2.004e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g @@ -3693,19 +3720,19 @@ Hfo_s Species Moles Fraction Molality Molality Hfo_sOZn+ 4.990e-06 0.998 4.990e-06 -5.302 - Hfo_sOH 5.648e-09 0.001 5.648e-09 -8.248 - Hfo_sO- 4.334e-09 0.001 4.334e-09 -8.363 - Hfo_sOH2+ 1.686e-10 0.000 1.686e-10 -9.773 + Hfo_sOH 5.759e-09 0.001 5.759e-09 -8.240 + Hfo_sO- 4.349e-09 0.001 4.349e-09 -8.362 + Hfo_sOH2+ 1.747e-10 0.000 1.747e-10 -9.758 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 7.346e-05 0.367 7.346e-05 -4.134 - Hfo_wOZn+ 6.797e-05 0.340 6.797e-05 -4.168 - Hfo_wO- 5.638e-05 0.282 5.638e-05 -4.249 - Hfo_wOH2+ 2.193e-06 0.011 2.193e-06 -5.659 + Hfo_wOH 7.427e-05 0.371 7.427e-05 -4.129 + Hfo_wOZn+ 6.739e-05 0.337 6.739e-05 -4.171 + Hfo_wO- 5.609e-05 0.280 5.609e-05 -4.251 + Hfo_wOH2+ 2.253e-06 0.011 2.253e-06 -5.647 -----------------------------Solution composition------------------------------ @@ -3713,23 +3740,23 @@ Hfo_w N 1.000e-01 1.000e-01 Na 9.993e-02 9.993e-02 - Zn 2.704e-05 2.704e-05 + Zn 2.762e-05 2.762e-05 ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10332 - Density (g/cm3) = 1.00264 + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 Volume (L) = 1.00584 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.067e-06 + Total alkalinity (eq/kg) = 4.948e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.877e-05 + Electrical balance (eq) = -1.854e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 Total H = 1.110127e+02 @@ -3740,30 +3767,31 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.311e-06 9.988e-07 -5.882 -6.001 -0.118 -3.65 + OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 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 -42.492 -42.482 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.22 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.31 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.46 N(0) 2.980e-08 - N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 + N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 29.29 N(3) 1.736e-12 NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24 N(5) 1.000e-01 - NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.72 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.81 Na 9.993e-02 - Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -0.96 + 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) 7.447e-08 O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 -Zn 2.704e-05 - Zn+2 2.447e-05 9.801e-06 -4.611 -5.009 -0.397 -23.18 - ZnOH+ 1.371e-06 1.071e-06 -5.863 -5.970 -0.107 (0) - Zn(OH)2 1.198e-06 1.225e-06 -5.922 -5.912 0.010 (0) - Zn(OH)3- 4.944e-10 3.862e-10 -9.306 -9.413 -0.107 (0) - Zn(OH)4-2 1.638e-14 6.100e-15 -13.786 -14.215 -0.429 (0) +Zn 2.762e-05 + Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -23.59 + ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) + Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010 (0) + Zn(OH)3- 4.771e-10 3.727e-10 -9.321 -9.429 -0.107 (0) + Zn(OH)4-2 1.581e-14 5.887e-15 -13.801 -14.230 -0.429 (0) ------------------------------Saturation indices------------------------------- @@ -3775,7 +3803,7 @@ Zn 2.704e-05 N2(g) -4.64 -7.82 -3.18 N2 NH3(g) -58.41 -56.61 1.80 NH3 O2(g) -4.53 -7.42 -2.89 O2 - Zn(OH)2(e) -0.51 10.99 11.50 Zn(OH)2 + Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 ------------------ diff --git a/ex8.sel b/ex8.sel index dd326c8b..799eace3 100644 --- a/ex8.sel +++ b/ex8.sel @@ -1,27 +1,27 @@ sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9646e-08 1.4021e-11 3.3472e-10 - 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81076e-06 0.0999508 0.999998 -9.6674e-05 -0.0483609 9.9036e-08 3.8367e-11 9.1585e-10 - 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.82714e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7418e-08 1.0318e-10 2.4621e-09 - 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.1471e-06 0.0999652 0.999999 -6.88826e-05 -0.0344534 9.3285e-08 2.6909e-10 6.4162e-09 - 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19841e-06 0.0999713 0.999999 -5.70009e-05 -0.0285087 8.3661e-08 6.5692e-10 1.5635e-08 - 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.5793e-07 0.0999766 0.999999 -4.64738e-05 -0.0232424 6.5332e-08 1.3999e-09 3.3202e-08 - 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41586e-07 0.0999813 0.999999 -3.72194e-05 -0.0186132 4.0846e-08 2.4012e-09 5.6678e-08 - 12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.41635e-07 0.0999854 0.999999 -2.9115e-05 -0.0145597 2.0058e-08 3.2590e-09 7.6617e-08 - 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.00419e-08 0.0999891 1 -2.20136e-05 -0.011008 8.2741e-09 3.7487e-09 8.7927e-08 - 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.65123e-07 0.0999923 1 -1.57484e-05 -0.00787482 3.1104e-09 3.9643e-09 9.2890e-08 - 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.76439e-07 0.0999953 1 -1.01328e-05 -0.00506666 1.1204e-09 4.0477e-09 9.4807e-08 - 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.15972e-07 0.0999982 1 -4.96215e-06 -0.00248112 3.9620e-10 4.0781e-09 9.5507e-08 - 17 react 1 -99 0 1 8 11.666 -99 25.000 1.29938e-06 0.100001 1 -1.78726e-08 -8.93621e-06 1.3920e-10 4.0890e-09 9.5757e-08 - 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21092e-05 0.100042 0.999998 -0.000112359 -0.0562118 9.9667e-05 1.4014e-08 3.1361e-07 - 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80119e-06 0.10005 0.999998 -9.69008e-05 -0.0484744 9.9178e-05 3.8331e-08 7.7369e-07 - 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80984e-06 0.100056 0.999998 -8.26124e-05 -0.0413236 9.8227e-05 1.0331e-07 1.6523e-06 - 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.11643e-06 0.100062 0.999999 -6.97238e-05 -0.0348742 9.6855e-05 2.7480e-07 2.8392e-06 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14418e-06 0.100066 0.999999 -5.82332e-05 -0.0291252 9.5339e-05 7.2467e-07 3.8821e-06 - 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.61994e-07 0.100069 0.999999 -4.81457e-05 -0.0240787 9.3513e-05 1.8877e-06 4.5049e-06 - 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.72877e-07 0.10007 1 -3.9638e-05 -0.019823 9.0314e-05 4.7290e-06 4.7928e-06 - 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.49067e-07 0.100067 1 -3.30124e-05 -0.0165089 8.4061e-05 1.0752e-05 4.9095e-06 - 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.95814e-07 0.10006 1 -2.84029e-05 -0.0142034 7.3837e-05 2.0758e-05 4.9552e-06 - 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.60532e-07 0.100048 1 -2.53852e-05 -0.0126942 6.0929e-05 3.3396e-05 4.9740e-06 - 30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.68382e-06 0.100036 1 -2.31566e-05 -0.0115796 4.7540e-05 4.6402e-05 4.9827e-06 - 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.91138e-06 0.100025 1 -2.10636e-05 -0.0105328 3.5151e-05 5.8210e-05 4.9873e-06 - 32 react 2 -99 0 1 8 11.666 -99 25.000 5.06702e-06 0.100016 1 -1.87667e-05 -0.00938411 2.4475e-05 6.7966e-05 4.9898e-06 + 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10 + 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 + 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 + 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 + 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08 + 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08 + 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08 + 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08 + 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08 + 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.0078748 3.3044e-09 3.9562e-09 9.2704e-08 + 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506666 1.1918e-09 4.0447e-09 9.4738e-08 + 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-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 11.6659 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 + 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-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 -5.82072e-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 12.2373 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 + 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 + 32 react 2 -99 0 1 8 11.666 -99 25.000 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 736e3d2a..165e2de8 100644 --- a/ex9.out +++ b/ex9.out @@ -184,12 +184,12 @@ Initial solution 1. Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.302e-07 + Total alkalinity (eq/kg) = 2.313e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.177e-18 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Electrical balance (eq) = 3.502e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -199,20 +199,21 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - OH- 1.115e-07 1.002e-07 -6.953 -6.999 -0.046 -4.00 + OH- 1.126e-07 1.012e-07 -6.949 -6.995 -0.046 -4.03 H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 9.144e-07 8.236e-07 -6.039 -6.084 -0.045 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) Fe_di 1.000e-04 Fe_di+2 9.886e-05 6.507e-05 -4.005 -4.187 -0.182 (0) - Fe_diCl+ 9.144e-07 8.236e-07 -6.039 -6.084 -0.045 (0) + Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 9.106e-20 9.128e-20 -19.041 -19.040 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -222,7 +223,7 @@ O(0) 5.465e-04 H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -232,8 +233,8 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Negative moles in solution for Fe_tri, -5.989013e-06. Recovering... -WARNING: Negative moles in solution for Fe_tri, -1.368588e-06. Recovering... +WARNING: Negative moles in solution for Fe_tri, -6.101497e-06. Recovering... +WARNING: Negative moles in solution for Fe_tri, -1.392301e-06. Recovering... Using solution 1. Using pure phase assemblage 1. Using kinetics 1. @@ -244,7 +245,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.058e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.066e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -252,34 +253,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.646e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.665e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.894e-05 9.894e-05 - Fe_tri 1.058e-06 1.058e-06 + Fe_di 9.893e-05 9.893e-05 + Fe_tri 1.066e-06 1.066e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 6.047 Charge balance - pe = 14.582 Adjusted to redox equilibrium + pH = 6.044 Charge balance + pe = 14.585 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.288e-06 + Total alkalinity (eq/kg) = 1.297e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.754e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 208 + Electrical balance (eq) = -6.665e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 248 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -288,34 +289,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.646e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.830e-07 8.969e-07 -6.007 -6.047 -0.040 0.00 - OH- 1.243e-08 1.117e-08 -7.906 -7.952 -0.046 -4.00 + H+ 9.895e-07 9.029e-07 -6.005 -6.044 -0.040 0.00 + OH- 1.247e-08 1.121e-08 -7.904 -7.951 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 9.066e-07 8.166e-07 -6.043 -6.088 -0.045 (0) - Fe_triCl+2 1.333e-13 8.771e-14 -12.875 -13.057 -0.182 (0) - Fe_triCl2+ 3.989e-15 3.593e-15 -14.399 -14.445 -0.045 (0) - Fe_triCl3 3.287e-18 3.295e-18 -17.483 -17.482 0.001 (0) -Fe_di 9.894e-05 - Fe_di+2 9.801e-05 6.451e-05 -4.009 -4.190 -0.182 (0) - Fe_diCl+ 9.066e-07 8.166e-07 -6.043 -6.088 -0.045 (0) - Fe_diOH+ 2.524e-08 2.274e-08 -7.598 -7.643 -0.045 (0) -Fe_tri 1.058e-06 - Fe_tri(OH)2+ 9.341e-07 8.413e-07 -6.030 -6.075 -0.045 (0) - Fe_tri(OH)3 1.205e-07 1.208e-07 -6.919 -6.918 0.001 (0) - Fe_triOH+2 3.463e-09 2.279e-09 -8.461 -8.642 -0.182 (0) - Fe_tri(OH)4- 1.363e-10 1.228e-10 -9.865 -9.911 -0.045 (0) - Fe_tri+3 8.117e-13 3.167e-13 -12.091 -12.499 -0.409 (0) - Fe_triCl+2 1.333e-13 8.771e-14 -12.875 -13.057 -0.182 (0) - Fe_triCl2+ 3.989e-15 3.593e-15 -14.399 -14.445 -0.045 (0) - Fe_tri2(OH)2+4 7.452e-16 1.399e-16 -15.128 -15.854 -0.727 (0) - Fe_triCl3 3.287e-18 3.295e-18 -17.483 -17.482 0.001 (0) - Fe_tri3(OH)4+5 3.357e-19 2.458e-20 -18.474 -19.609 -1.135 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) + Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) + Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) +Fe_di 9.893e-05 + Fe_di+2 9.800e-05 6.450e-05 -4.009 -4.190 -0.182 (0) + Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) + Fe_diOH+ 2.507e-08 2.259e-08 -7.601 -7.646 -0.045 (0) +Fe_tri 1.066e-06 + Fe_tri(OH)2+ 9.416e-07 8.481e-07 -6.026 -6.072 -0.045 (0) + Fe_tri(OH)3 1.207e-07 1.210e-07 -6.918 -6.917 0.001 (0) + Fe_triOH+2 3.514e-09 2.313e-09 -8.454 -8.636 -0.182 (0) + Fe_tri(OH)4- 1.356e-10 1.221e-10 -9.868 -9.913 -0.045 (0) + Fe_tri+3 8.292e-13 3.236e-13 -12.081 -12.490 -0.409 (0) + Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) + Fe_tri2(OH)2+4 7.673e-16 1.440e-16 -15.115 -15.842 -0.727 (0) + Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) + Fe_tri3(OH)4+5 3.484e-19 2.552e-20 -18.458 -19.593 -1.135 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 1.009e-20 1.011e-20 -19.996 -19.995 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -326,7 +328,7 @@ O(0) 5.465e-04 Goethite 6.64 5.64 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -342,7 +344,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -7.369e-07 1.000e+00 Fe_di -1 + Fe_di_ox -7.416e-07 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -350,34 +352,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.843e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.854e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.820e-05 9.820e-05 - Fe_tri 1.795e-06 1.795e-06 + Fe_di 9.819e-05 9.819e-05 + Fe_tri 1.808e-06 1.808e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.809 Charge balance - pe = 14.820 Adjusted to redox equilibrium + pH = 5.807 Charge balance + pe = 14.823 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.025e-06 + Total alkalinity (eq/kg) = 2.039e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.813e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 27 + Electrical balance (eq) = -6.447e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550676e+01 @@ -386,34 +388,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.843e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.700e-06 1.551e-06 -5.770 -5.809 -0.040 0.00 - OH- 7.187e-09 6.459e-09 -8.143 -8.190 -0.046 -4.00 + H+ 1.711e-06 1.561e-06 -5.767 -5.807 -0.040 0.00 + OH- 7.211e-09 6.481e-09 -8.142 -8.188 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 8.999e-07 8.106e-07 -6.046 -6.091 -0.045 (0) - Fe_triCl+2 7.085e-13 4.663e-13 -12.150 -12.331 -0.182 (0) - Fe_triCl2+ 2.121e-14 1.910e-14 -13.674 -13.719 -0.045 (0) - Fe_triCl3 1.747e-17 1.752e-17 -16.758 -16.757 0.001 (0) -Fe_di 9.820e-05 - Fe_di+2 9.729e-05 6.404e-05 -4.012 -4.194 -0.182 (0) - Fe_diCl+ 8.999e-07 8.106e-07 -6.046 -6.091 -0.045 (0) - Fe_diOH+ 1.449e-08 1.305e-08 -7.839 -7.884 -0.045 (0) -Fe_tri 1.795e-06 - Fe_tri(OH)2+ 1.660e-06 1.496e-06 -5.780 -5.825 -0.045 (0) - Fe_tri(OH)3 1.239e-07 1.242e-07 -6.907 -6.906 0.001 (0) - Fe_triOH+2 1.065e-08 7.008e-09 -7.973 -8.154 -0.182 (0) - Fe_tri(OH)4- 8.104e-11 7.299e-11 -10.091 -10.137 -0.045 (0) - Fe_tri+3 4.315e-12 1.684e-12 -11.365 -11.774 -0.409 (0) - Fe_triCl+2 7.085e-13 4.663e-13 -12.150 -12.331 -0.182 (0) - Fe_triCl2+ 2.121e-14 1.910e-14 -13.674 -13.719 -0.045 (0) - Fe_tri2(OH)2+4 7.042e-15 1.322e-15 -14.152 -14.879 -0.727 (0) - Fe_triCl3 1.747e-17 1.752e-17 -16.758 -16.757 0.001 (0) - Fe_tri3(OH)4+5 5.639e-18 4.130e-19 -17.249 -18.384 -1.135 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) + Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) +Fe_di 9.819e-05 + Fe_di+2 9.728e-05 6.403e-05 -4.012 -4.194 -0.182 (0) + Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) + Fe_diOH+ 1.439e-08 1.296e-08 -7.842 -7.887 -0.045 (0) +Fe_tri 1.808e-06 + Fe_tri(OH)2+ 1.673e-06 1.507e-06 -5.777 -5.822 -0.045 (0) + Fe_tri(OH)3 1.240e-07 1.243e-07 -6.907 -6.906 0.001 (0) + Fe_triOH+2 1.080e-08 7.106e-09 -7.967 -8.148 -0.182 (0) + Fe_tri(OH)4- 8.057e-11 7.257e-11 -10.094 -10.139 -0.045 (0) + Fe_tri+3 4.405e-12 1.719e-12 -11.356 -11.765 -0.409 (0) + Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_tri2(OH)2+4 7.241e-15 1.359e-15 -14.140 -14.867 -0.727 (0) + Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) + Fe_tri3(OH)4+5 5.841e-18 4.278e-19 -17.234 -18.369 -1.135 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 5.833e-21 5.847e-21 -20.234 -20.233 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -424,7 +427,7 @@ O(0) 5.465e-04 Goethite 6.65 5.65 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -440,7 +443,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.615e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.626e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -448,34 +451,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.039e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.065e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.659e-05 9.659e-05 - Fe_tri 3.410e-06 3.410e-06 + Fe_di 9.657e-05 9.657e-05 + Fe_tri 3.433e-06 3.433e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.524 Charge balance - pe = 15.105 Adjusted to redox equilibrium + pH = 5.522 Charge balance + pe = 15.108 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1200 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.640e-06 + Total alkalinity (eq/kg) = 3.665e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.695e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 + Electrical balance (eq) = -6.163e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 95 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -484,34 +487,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.039e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 3.277e-06 2.990e-06 -5.485 -5.524 -0.040 0.00 - OH- 3.728e-09 3.351e-09 -8.428 -8.475 -0.046 -4.00 + H+ 3.298e-06 3.009e-06 -5.482 -5.522 -0.040 0.00 + OH- 3.741e-09 3.362e-09 -8.427 -8.473 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 8.852e-07 7.973e-07 -6.053 -6.098 -0.045 (0) - Fe_triCl+2 5.144e-12 3.386e-12 -11.289 -11.470 -0.182 (0) - Fe_triCl2+ 1.540e-13 1.387e-13 -12.813 -12.858 -0.045 (0) - Fe_triCl3 1.269e-16 1.272e-16 -15.897 -15.896 0.001 (0) -Fe_di 9.659e-05 - Fe_di+2 9.570e-05 6.299e-05 -4.019 -4.201 -0.182 (0) - Fe_diCl+ 8.852e-07 7.973e-07 -6.053 -6.098 -0.045 (0) - Fe_diOH+ 7.394e-09 6.660e-09 -8.131 -8.176 -0.045 (0) -Fe_tri 3.410e-06 - Fe_tri(OH)2+ 3.244e-06 2.922e-06 -5.489 -5.534 -0.045 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) +Fe_di 9.657e-05 + Fe_di+2 9.567e-05 6.298e-05 -4.019 -4.201 -0.182 (0) + Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + Fe_diOH+ 7.345e-09 6.616e-09 -8.134 -8.179 -0.045 (0) +Fe_tri 3.433e-06 + Fe_tri(OH)2+ 3.267e-06 2.943e-06 -5.486 -5.531 -0.045 (0) Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0) - Fe_triOH+2 4.010e-08 2.639e-08 -7.397 -7.578 -0.182 (0) - Fe_tri(OH)4- 4.262e-11 3.839e-11 -10.370 -10.416 -0.045 (0) - Fe_tri+3 3.133e-11 1.223e-11 -10.504 -10.913 -0.409 (0) - Fe_triCl+2 5.144e-12 3.386e-12 -11.289 -11.470 -0.182 (0) - Fe_triCl2+ 1.540e-13 1.387e-13 -12.813 -12.858 -0.045 (0) - Fe_tri2(OH)2+4 9.989e-14 1.875e-14 -13.000 -13.727 -0.727 (0) - Fe_tri3(OH)4+5 1.563e-16 1.145e-17 -15.806 -16.941 -1.135 (0) - Fe_triCl3 1.269e-16 1.272e-16 -15.897 -15.896 0.001 (0) + Fe_triOH+2 4.064e-08 2.675e-08 -7.391 -7.573 -0.182 (0) + Fe_tri(OH)4- 4.236e-11 3.815e-11 -10.373 -10.418 -0.045 (0) + Fe_tri+3 3.196e-11 1.247e-11 -10.495 -10.904 -0.409 (0) + Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) + Fe_tri2(OH)2+4 1.026e-13 1.926e-14 -12.989 -13.715 -0.727 (0) + Fe_tri3(OH)4+5 1.616e-16 1.184e-17 -15.791 -16.927 -1.135 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 3.026e-21 3.034e-21 -20.519 -20.518 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -522,7 +526,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -538,7 +542,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.954e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.967e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -546,34 +550,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.887e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.919e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.464e-05 9.464e-05 - Fe_tri 5.364e-06 5.364e-06 + Fe_di 9.460e-05 9.460e-05 + Fe_tri 5.400e-06 5.400e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.327 Charge balance - pe = 15.303 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1200 + pH = 5.324 Charge balance + pe = 15.306 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1201 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.595e-06 + Total alkalinity (eq/kg) = 5.632e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.913e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 26 + Electrical balance (eq) = -6.022e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -582,34 +586,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.887e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 5.167e-06 4.714e-06 -5.287 -5.327 -0.040 0.00 - OH- 2.364e-09 2.125e-09 -8.626 -8.673 -0.046 -4.00 + H+ 5.200e-06 4.745e-06 -5.284 -5.324 -0.040 0.00 + OH- 2.373e-09 2.132e-09 -8.625 -8.671 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) - Fe_triCl+2 2.026e-11 1.333e-11 -10.693 -10.875 -0.182 (0) - Fe_triCl2+ 6.063e-13 5.461e-13 -12.217 -12.263 -0.045 (0) - Fe_triCl3 4.996e-16 5.008e-16 -15.301 -15.300 0.001 (0) -Fe_di 9.464e-05 - Fe_di+2 9.376e-05 6.172e-05 -4.028 -4.210 -0.182 (0) + Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) + Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) + Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) +Fe_di 9.460e-05 + Fe_di+2 9.373e-05 6.170e-05 -4.028 -4.210 -0.182 (0) Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) - Fe_diOH+ 4.595e-09 4.138e-09 -8.338 -8.383 -0.045 (0) -Fe_tri 5.364e-06 - Fe_tri(OH)2+ 5.138e-06 4.628e-06 -5.289 -5.335 -0.045 (0) - Fe_tri(OH)3 1.261e-07 1.264e-07 -6.899 -6.898 0.001 (0) - Fe_triOH+2 1.001e-07 6.591e-08 -6.999 -7.181 -0.182 (0) - Fe_tri+3 1.234e-10 4.815e-11 -9.909 -10.317 -0.409 (0) - Fe_tri(OH)4- 2.714e-11 2.445e-11 -10.566 -10.612 -0.045 (0) - Fe_triCl+2 2.026e-11 1.333e-11 -10.693 -10.875 -0.182 (0) - Fe_tri2(OH)2+4 6.229e-13 1.169e-13 -12.206 -12.932 -0.726 (0) - Fe_triCl2+ 6.063e-13 5.461e-13 -12.217 -12.263 -0.045 (0) - Fe_tri3(OH)4+5 1.543e-15 1.131e-16 -14.812 -15.947 -1.135 (0) - Fe_triCl3 4.996e-16 5.008e-16 -15.301 -15.300 0.001 (0) + Fe_diOH+ 4.563e-09 4.110e-09 -8.341 -8.386 -0.045 (0) +Fe_tri 5.400e-06 + Fe_tri(OH)2+ 5.172e-06 4.659e-06 -5.286 -5.332 -0.045 (0) + Fe_tri(OH)3 1.262e-07 1.265e-07 -6.899 -6.898 0.001 (0) + Fe_triOH+2 1.015e-07 6.678e-08 -6.994 -7.175 -0.182 (0) + Fe_tri+3 1.258e-10 4.910e-11 -9.900 -10.309 -0.409 (0) + Fe_tri(OH)4- 2.697e-11 2.430e-11 -10.569 -10.614 -0.045 (0) + Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) + Fe_tri2(OH)2+4 6.394e-13 1.200e-13 -12.194 -12.921 -0.726 (0) + Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) + Fe_tri3(OH)4+5 1.595e-15 1.169e-16 -14.797 -15.932 -1.135 (0) + Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 1.919e-21 1.924e-21 -20.717 -20.716 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -620,7 +625,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -636,7 +641,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.876e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.889e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -644,34 +649,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.692e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.723e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.276e-05 9.276e-05 - Fe_tri 7.241e-06 7.241e-06 + Fe_di 9.271e-05 9.271e-05 + Fe_tri 7.289e-06 7.289e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.197 Charge balance - pe = 15.432 Adjusted to redox equilibrium + pH = 5.194 Charge balance + pe = 15.435 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1201 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.471e-06 + Total alkalinity (eq/kg) = 7.520e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.923e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -6.044e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -680,34 +685,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.692e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 6.959e-06 6.350e-06 -5.157 -5.197 -0.040 0.00 - OH- 1.755e-09 1.578e-09 -8.756 -8.802 -0.046 -4.00 + H+ 7.004e-06 6.391e-06 -5.155 -5.194 -0.040 0.00 + OH- 1.762e-09 1.583e-09 -8.754 -8.800 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 8.502e-07 7.658e-07 -6.070 -6.116 -0.045 (0) - Fe_triCl+2 4.958e-11 3.264e-11 -10.305 -10.486 -0.182 (0) - Fe_triCl2+ 1.484e-12 1.337e-12 -11.829 -11.874 -0.045 (0) - Fe_triCl3 1.223e-15 1.226e-15 -14.913 -14.912 0.001 (0) -Fe_di 9.276e-05 - Fe_di+2 9.191e-05 6.050e-05 -4.037 -4.218 -0.182 (0) - Fe_diCl+ 8.502e-07 7.658e-07 -6.070 -6.116 -0.045 (0) - Fe_diOH+ 3.344e-09 3.012e-09 -8.476 -8.521 -0.045 (0) -Fe_tri 7.241e-06 - Fe_tri(OH)2+ 6.932e-06 6.244e-06 -5.159 -5.205 -0.045 (0) - Fe_triOH+2 1.820e-07 1.198e-07 -6.740 -6.922 -0.182 (0) - Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001 (0) - Fe_tri+3 3.019e-10 1.179e-10 -9.520 -9.929 -0.409 (0) - Fe_triCl+2 4.958e-11 3.264e-11 -10.305 -10.486 -0.182 (0) - Fe_tri(OH)4- 2.018e-11 1.818e-11 -10.695 -10.740 -0.045 (0) - Fe_tri2(OH)2+4 2.057e-12 3.862e-13 -11.687 -12.413 -0.726 (0) - Fe_triCl2+ 1.484e-12 1.337e-12 -11.829 -11.874 -0.045 (0) - Fe_tri3(OH)4+5 6.875e-15 5.038e-16 -14.163 -15.298 -1.135 (0) - Fe_triCl3 1.223e-15 1.226e-15 -14.913 -14.912 0.001 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) + Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) + Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) + Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) +Fe_di 9.271e-05 + Fe_di+2 9.186e-05 6.047e-05 -4.037 -4.218 -0.182 (0) + Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) + Fe_diOH+ 3.321e-09 2.991e-09 -8.479 -8.524 -0.045 (0) +Fe_tri 7.289e-06 + Fe_tri(OH)2+ 6.978e-06 6.285e-06 -5.156 -5.202 -0.045 (0) + Fe_triOH+2 1.843e-07 1.213e-07 -6.734 -6.916 -0.182 (0) + Fe_tri(OH)3 1.264e-07 1.267e-07 -6.898 -6.897 0.001 (0) + Fe_tri+3 3.078e-10 1.201e-10 -9.512 -9.920 -0.409 (0) + Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) + Fe_tri(OH)4- 2.006e-11 1.807e-11 -10.698 -10.743 -0.045 (0) + Fe_tri2(OH)2+4 2.111e-12 3.963e-13 -11.676 -12.402 -0.726 (0) + Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) + Fe_tri3(OH)4+5 7.101e-15 5.204e-16 -14.149 -15.284 -1.135 (0) + Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 1.425e-21 1.428e-21 -20.846 -20.845 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -718,7 +724,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -734,7 +740,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.408e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.424e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -742,34 +748,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.021e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.060e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 9.035e-05 9.035e-05 - Fe_tri 9.649e-06 9.649e-06 + Fe_di 9.029e-05 9.029e-05 + Fe_tri 9.712e-06 9.712e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 5.075 Charge balance - pe = 15.555 Adjusted to redox equilibrium + pH = 5.072 Charge balance + pe = 15.557 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1202 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.879e-06 + Total alkalinity (eq/kg) = 9.944e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.910e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 24 + Electrical balance (eq) = -6.240e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -778,34 +784,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.021e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 9.227e-06 8.419e-06 -5.035 -5.075 -0.040 0.00 - OH- 1.324e-09 1.190e-09 -8.878 -8.924 -0.046 -4.00 + H+ 9.285e-06 8.472e-06 -5.032 -5.072 -0.040 0.00 + OH- 1.329e-09 1.194e-09 -8.877 -8.923 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 8.282e-07 7.460e-07 -6.082 -6.127 -0.045 (0) - Fe_triCl+2 1.157e-10 7.615e-11 -9.937 -10.118 -0.182 (0) - Fe_triCl2+ 3.463e-12 3.119e-12 -11.461 -11.506 -0.045 (0) - Fe_triCl3 2.854e-15 2.860e-15 -14.545 -14.544 0.001 (0) -Fe_di 9.035e-05 - Fe_di+2 8.952e-05 5.893e-05 -4.048 -4.230 -0.182 (0) - Fe_diCl+ 8.282e-07 7.460e-07 -6.082 -6.127 -0.045 (0) - Fe_diOH+ 2.457e-09 2.213e-09 -8.610 -8.655 -0.045 (0) -Fe_tri 9.649e-06 - Fe_tri(OH)2+ 9.201e-06 8.288e-06 -5.036 -5.082 -0.045 (0) - Fe_triOH+2 3.202e-07 2.108e-07 -6.495 -6.676 -0.182 (0) + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) + Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) + Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) + Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) +Fe_di 9.029e-05 + Fe_di+2 8.946e-05 5.889e-05 -4.048 -4.230 -0.182 (0) + Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) + Fe_diOH+ 2.439e-09 2.197e-09 -8.613 -8.658 -0.045 (0) +Fe_tri 9.712e-06 + Fe_tri(OH)2+ 9.261e-06 8.342e-06 -5.033 -5.079 -0.045 (0) + Fe_triOH+2 3.243e-07 2.135e-07 -6.489 -6.671 -0.182 (0) Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0) - Fe_tri+3 7.044e-10 2.750e-10 -9.152 -9.561 -0.409 (0) - Fe_triCl+2 1.157e-10 7.615e-11 -9.937 -10.118 -0.182 (0) - Fe_tri(OH)4- 1.524e-11 1.373e-11 -10.817 -10.862 -0.045 (0) - Fe_tri2(OH)2+4 6.369e-12 1.196e-12 -11.196 -11.922 -0.726 (0) - Fe_triCl2+ 3.463e-12 3.119e-12 -11.461 -11.506 -0.045 (0) - Fe_tri3(OH)4+5 2.825e-14 2.071e-15 -13.549 -14.684 -1.135 (0) - Fe_triCl3 2.854e-15 2.860e-15 -14.545 -14.544 0.001 (0) + Fe_tri+3 7.180e-10 2.803e-10 -9.144 -9.552 -0.409 (0) + Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) + Fe_tri(OH)4- 1.515e-11 1.364e-11 -10.820 -10.865 -0.045 (0) + Fe_tri2(OH)2+4 6.533e-12 1.227e-12 -11.185 -11.911 -0.726 (0) + Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) + Fe_tri3(OH)4+5 2.917e-14 2.138e-15 -13.535 -14.670 -1.135 (0) + Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 1.075e-21 1.077e-21 -20.969 -20.968 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -816,7 +823,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -832,7 +839,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.464e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.479e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -840,34 +847,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.160e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.200e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.789e-05 8.789e-05 - Fe_tri 1.211e-05 1.211e-05 + Fe_di 8.781e-05 8.781e-05 + Fe_tri 1.219e-05 1.219e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.979 Charge balance - pe = 15.651 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1202 + pH = 4.976 Charge balance + pe = 15.653 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1203 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.234e-05 + Total alkalinity (eq/kg) = 1.242e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.899e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -6.351e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -876,34 +883,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.160e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.151e-05 1.050e-05 -4.939 -4.979 -0.040 0.00 - OH- 1.061e-09 9.539e-10 -8.974 -9.020 -0.046 -4.00 + H+ 1.158e-05 1.057e-05 -4.936 -4.976 -0.040 0.00 + OH- 1.065e-09 9.574e-10 -8.973 -9.019 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 8.056e-07 7.257e-07 -6.094 -6.139 -0.045 (0) - Fe_triCl+2 2.247e-10 1.479e-10 -9.648 -9.830 -0.182 (0) - Fe_triCl2+ 6.727e-12 6.059e-12 -11.172 -11.218 -0.045 (0) - Fe_triCl3 5.543e-15 5.556e-15 -14.256 -14.255 0.001 (0) -Fe_di 8.789e-05 - Fe_di+2 8.708e-05 5.733e-05 -4.060 -4.242 -0.182 (0) - Fe_diCl+ 8.056e-07 7.257e-07 -6.094 -6.139 -0.045 (0) - Fe_diOH+ 1.916e-09 1.726e-09 -8.718 -8.763 -0.045 (0) -Fe_tri 1.211e-05 - Fe_tri(OH)2+ 1.149e-05 1.035e-05 -4.940 -4.985 -0.045 (0) - Fe_triOH+2 4.986e-07 3.282e-07 -6.302 -6.484 -0.182 (0) + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) + Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) + Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) +Fe_di 8.781e-05 + Fe_di+2 8.700e-05 5.727e-05 -4.060 -4.242 -0.182 (0) + Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) + Fe_diOH+ 1.902e-09 1.713e-09 -8.721 -8.766 -0.045 (0) +Fe_tri 1.219e-05 + Fe_tri(OH)2+ 1.156e-05 1.041e-05 -4.937 -4.982 -0.045 (0) + Fe_triOH+2 5.049e-07 3.324e-07 -6.297 -6.478 -0.182 (0) Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0) - Fe_tri+3 1.368e-09 5.341e-10 -8.864 -9.272 -0.409 (0) - Fe_triCl+2 2.247e-10 1.479e-10 -9.648 -9.830 -0.182 (0) - Fe_tri2(OH)2+4 1.544e-11 2.900e-12 -10.811 -11.538 -0.726 (0) - Fe_tri(OH)4- 1.223e-11 1.101e-11 -10.913 -10.958 -0.045 (0) - Fe_triCl2+ 6.727e-12 6.059e-12 -11.172 -11.218 -0.045 (0) - Fe_tri3(OH)4+5 8.550e-14 6.269e-15 -13.068 -14.203 -1.135 (0) - Fe_triCl3 5.543e-15 5.556e-15 -14.256 -14.255 0.001 (0) + Fe_tri+3 1.394e-09 5.442e-10 -8.856 -9.264 -0.409 (0) + Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_tri2(OH)2+4 1.583e-11 2.974e-12 -10.800 -11.527 -0.726 (0) + Fe_tri(OH)4- 1.215e-11 1.095e-11 -10.915 -10.961 -0.045 (0) + Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) + Fe_tri3(OH)4+5 8.822e-14 6.469e-15 -13.054 -14.189 -1.135 (0) + Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 8.618e-22 8.638e-22 -21.065 -21.064 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -914,7 +922,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -930,7 +938,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -3.091e-06 1.000e+00 Fe_di -1 + Fe_di_ox -3.110e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -938,34 +946,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.728e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.777e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.480e-05 8.480e-05 - Fe_tri 1.520e-05 1.520e-05 + Fe_di 8.470e-05 8.470e-05 + Fe_tri 1.530e-05 1.530e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.884 Charge balance - pe = 15.746 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1203 + pH = 4.881 Charge balance + pe = 15.748 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1204 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.543e-05 + Total alkalinity (eq/kg) = 1.553e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.908e-15 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 23 + Electrical balance (eq) = -6.193e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -974,34 +982,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.728e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.432e-05 1.307e-05 -4.844 -4.884 -0.040 0.00 - OH- 8.529e-10 7.666e-10 -9.069 -9.115 -0.046 -4.00 + H+ 1.441e-05 1.315e-05 -4.841 -4.881 -0.040 0.00 + OH- 8.561e-10 7.695e-10 -9.067 -9.114 -0.046 -4.03 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.170e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 7.773e-07 7.002e-07 -6.109 -6.155 -0.045 (0) - Fe_triCl+2 4.332e-10 2.852e-10 -9.363 -9.545 -0.182 (0) - Fe_triCl2+ 1.297e-11 1.168e-11 -10.887 -10.932 -0.045 (0) - Fe_triCl3 1.069e-14 1.071e-14 -13.971 -13.970 0.001 (0) -Fe_di 8.480e-05 - Fe_di+2 8.402e-05 5.531e-05 -4.076 -4.257 -0.182 (0) - Fe_diCl+ 7.773e-07 7.002e-07 -6.109 -6.155 -0.045 (0) - Fe_diOH+ 1.485e-09 1.338e-09 -8.828 -8.874 -0.045 (0) -Fe_tri 1.520e-05 - Fe_tri(OH)2+ 1.430e-05 1.288e-05 -4.845 -4.890 -0.045 (0) - Fe_triOH+2 7.725e-07 5.086e-07 -6.112 -6.294 -0.182 (0) + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) + Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) + Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) +Fe_di 8.470e-05 + Fe_di+2 8.392e-05 5.525e-05 -4.076 -4.258 -0.182 (0) + Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) + Fe_diOH+ 1.475e-09 1.328e-09 -8.831 -8.877 -0.045 (0) +Fe_tri 1.530e-05 + Fe_tri(OH)2+ 1.439e-05 1.296e-05 -4.842 -4.887 -0.045 (0) + Fe_triOH+2 7.821e-07 5.149e-07 -6.107 -6.288 -0.182 (0) Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 2.638e-09 1.030e-09 -8.579 -8.987 -0.408 (0) - Fe_triCl+2 4.332e-10 2.852e-10 -9.363 -9.545 -0.182 (0) - Fe_tri2(OH)2+4 3.706e-11 6.962e-12 -10.431 -11.157 -0.726 (0) - Fe_triCl2+ 1.297e-11 1.168e-11 -10.887 -10.932 -0.045 (0) - Fe_tri(OH)4- 9.830e-12 8.855e-12 -11.007 -11.053 -0.045 (0) - Fe_tri3(OH)4+5 2.555e-13 1.874e-14 -12.593 -13.727 -1.135 (0) - Fe_triCl3 1.069e-14 1.071e-14 -13.971 -13.970 0.001 (0) + Fe_tri+3 2.687e-09 1.049e-09 -8.571 -8.979 -0.408 (0) + Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) + Fe_tri2(OH)2+4 3.799e-11 7.136e-12 -10.420 -11.147 -0.726 (0) + Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) + Fe_tri(OH)4- 9.771e-12 8.802e-12 -11.010 -11.055 -0.045 (0) + Fe_tri3(OH)4+5 2.635e-13 1.933e-14 -12.579 -13.714 -1.135 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.018e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 6.926e-22 6.942e-22 -21.160 -21.158 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1012,7 +1021,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -1028,7 +1037,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -2.159e-06 1.000e+00 Fe_di -1 + Fe_di_ox -2.172e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1036,34 +1045,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.398e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.431e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.264e-05 8.264e-05 - Fe_tri 1.736e-05 1.736e-05 + Fe_di 8.253e-05 8.253e-05 + Fe_tri 1.747e-05 1.747e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.829 Charge balance - pe = 15.801 Adjusted to redox equilibrium + pH = 4.826 Charge balance + pe = 15.803 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1204 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.759e-05 + Total alkalinity (eq/kg) = 1.771e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.290e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -6.542e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1072,34 +1081,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.398e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.626e-05 1.483e-05 -4.789 -4.829 -0.040 0.00 - OH- 7.515e-10 6.754e-10 -9.124 -9.170 -0.046 -4.00 + H+ 1.635e-05 1.492e-05 -4.786 -4.826 -0.040 0.00 + OH- 7.543e-10 6.780e-10 -9.122 -9.169 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 7.576e-07 6.824e-07 -6.121 -6.166 -0.045 (0) - Fe_triCl+2 6.335e-10 4.171e-10 -9.198 -9.380 -0.182 (0) - Fe_triCl2+ 1.897e-11 1.708e-11 -10.722 -10.767 -0.045 (0) - Fe_triCl3 1.563e-14 1.567e-14 -13.806 -13.805 0.001 (0) -Fe_di 8.264e-05 - Fe_di+2 8.188e-05 5.391e-05 -4.087 -4.268 -0.182 (0) - Fe_diCl+ 7.576e-07 6.824e-07 -6.121 -6.166 -0.045 (0) - Fe_diOH+ 1.275e-09 1.149e-09 -8.894 -8.940 -0.045 (0) -Fe_tri 1.736e-05 - Fe_tri(OH)2+ 1.624e-05 1.462e-05 -4.790 -4.835 -0.045 (0) - Fe_triOH+2 9.953e-07 6.553e-07 -6.002 -6.184 -0.182 (0) + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) + Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) + Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) + Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) +Fe_di 8.253e-05 + Fe_di+2 8.177e-05 5.383e-05 -4.087 -4.269 -0.182 (0) + Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) + Fe_diOH+ 1.266e-09 1.140e-09 -8.898 -8.943 -0.045 (0) +Fe_tri 1.747e-05 + Fe_tri(OH)2+ 1.633e-05 1.471e-05 -4.787 -4.832 -0.045 (0) + Fe_triOH+2 1.008e-06 6.633e-07 -5.997 -6.178 -0.182 (0) Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 3.857e-09 1.506e-09 -8.414 -8.822 -0.408 (0) - Fe_triCl+2 6.335e-10 4.171e-10 -9.198 -9.380 -0.182 (0) - Fe_tri2(OH)2+4 6.152e-11 1.156e-11 -10.211 -10.937 -0.726 (0) - Fe_triCl2+ 1.897e-11 1.708e-11 -10.722 -10.767 -0.045 (0) - Fe_tri(OH)4- 8.664e-12 7.804e-12 -11.062 -11.108 -0.045 (0) - Fe_tri3(OH)4+5 4.814e-13 3.532e-14 -12.317 -13.452 -1.135 (0) - Fe_triCl3 1.563e-14 1.567e-14 -13.806 -13.805 0.001 (0) + Fe_tri+3 3.928e-09 1.534e-09 -8.406 -8.814 -0.408 (0) + Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) + Fe_tri2(OH)2+4 6.303e-11 1.184e-11 -10.200 -10.927 -0.726 (0) + Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) + Fe_tri(OH)4- 8.612e-12 7.758e-12 -11.065 -11.110 -0.045 (0) + Fe_tri3(OH)4+5 4.963e-13 3.641e-14 -12.304 -13.439 -1.135 (0) + Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 6.103e-22 6.117e-22 -21.214 -21.213 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1110,7 +1120,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -1126,7 +1136,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.713e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.723e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1134,34 +1144,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.282e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.308e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 8.093e-05 8.093e-05 - Fe_tri 1.907e-05 1.907e-05 + Fe_di 8.080e-05 8.080e-05 + Fe_tri 1.920e-05 1.920e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.790 Charge balance - pe = 15.839 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1204 + pH = 4.787 Charge balance + pe = 15.842 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.930e-05 + Total alkalinity (eq/kg) = 1.943e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.601e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -5.999e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1170,34 +1180,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.282e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.777e-05 1.622e-05 -4.750 -4.790 -0.040 0.00 - OH- 6.874e-10 6.178e-10 -9.163 -9.209 -0.046 -4.00 + H+ 1.788e-05 1.631e-05 -4.748 -4.787 -0.040 0.00 + OH- 6.901e-10 6.203e-10 -9.161 -9.207 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 7.419e-07 6.683e-07 -6.130 -6.175 -0.045 (0) - Fe_triCl+2 8.278e-10 5.450e-10 -9.082 -9.264 -0.182 (0) - Fe_triCl2+ 2.479e-11 2.233e-11 -10.606 -10.651 -0.045 (0) - Fe_triCl3 2.043e-14 2.047e-14 -13.690 -13.689 0.001 (0) -Fe_di 8.093e-05 - Fe_di+2 8.018e-05 5.279e-05 -4.096 -4.277 -0.182 (0) - Fe_diCl+ 7.419e-07 6.683e-07 -6.130 -6.175 -0.045 (0) - Fe_diOH+ 1.143e-09 1.029e-09 -8.942 -8.988 -0.045 (0) -Fe_tri 1.907e-05 - Fe_tri(OH)2+ 1.775e-05 1.599e-05 -4.751 -4.796 -0.045 (0) - Fe_triOH+2 1.190e-06 7.833e-07 -5.925 -6.106 -0.182 (0) + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) + Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) + Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) +Fe_di 8.080e-05 + Fe_di+2 8.006e-05 5.271e-05 -4.097 -4.278 -0.182 (0) + Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) + Fe_diOH+ 1.134e-09 1.021e-09 -8.945 -8.991 -0.045 (0) +Fe_tri 1.920e-05 + Fe_tri(OH)2+ 1.786e-05 1.609e-05 -4.748 -4.794 -0.045 (0) + Fe_triOH+2 1.204e-06 7.928e-07 -5.919 -6.101 -0.182 (0) Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 5.040e-09 1.968e-09 -8.298 -8.706 -0.408 (0) - Fe_triCl+2 8.278e-10 5.450e-10 -9.082 -9.264 -0.182 (0) - Fe_tri2(OH)2+4 8.789e-11 1.652e-11 -10.056 -10.782 -0.726 (0) - Fe_triCl2+ 2.479e-11 2.233e-11 -10.606 -10.651 -0.045 (0) - Fe_tri(OH)4- 7.927e-12 7.140e-12 -11.101 -11.146 -0.045 (0) - Fe_tri3(OH)4+5 7.520e-13 5.518e-14 -12.124 -13.258 -1.134 (0) - Fe_triCl3 2.043e-14 2.047e-14 -13.690 -13.689 0.001 (0) + Fe_tri+3 5.132e-09 2.004e-09 -8.290 -8.698 -0.408 (0) + Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) + Fe_tri2(OH)2+4 9.004e-11 1.692e-11 -10.046 -10.772 -0.726 (0) + Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_tri(OH)4- 7.880e-12 7.098e-12 -11.103 -11.149 -0.045 (0) + Fe_tri3(OH)4+5 7.750e-13 5.687e-14 -12.111 -13.245 -1.134 (0) + Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 5.583e-22 5.596e-22 -21.253 -21.252 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1208,7 +1219,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. @@ -1224,7 +1235,7 @@ Kinetics 1. Rate name Delta Moles Total Moles Reactant Coefficient - Fe_di_ox -1.442e-06 1.000e+00 Fe_di -1 + Fe_di_ox -1.451e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- @@ -1232,34 +1243,34 @@ Kinetics 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.606e-07 +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.627e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 - Fe_di 7.948e-05 7.948e-05 - Fe_tri 2.052e-05 2.052e-05 + Fe_di 7.935e-05 7.935e-05 + Fe_tri 2.065e-05 2.065e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- - pH = 4.760 Charge balance - pe = 15.869 Adjusted to redox equilibrium + pH = 4.758 Charge balance + pe = 15.872 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99747 Volume (L) = 1.00315 Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.075e-05 + Total alkalinity (eq/kg) = 2.088e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.644e-14 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 20 + Electrical balance (eq) = -5.961e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 Total H = 1.110124e+02 Total O = 5.550677e+01 @@ -1268,34 +1279,35 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.606e-07 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol - H+ 1.903e-05 1.737e-05 -4.720 -4.760 -0.040 0.00 - OH- 6.417e-10 5.768e-10 -9.193 -9.239 -0.046 -4.00 + H+ 1.915e-05 1.747e-05 -4.718 -4.758 -0.040 0.00 + OH- 6.443e-10 5.791e-10 -9.191 -9.237 -0.046 -4.03 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 Cl 1.020e-02 - Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 18.13 - Fe_diCl+ 7.287e-07 6.564e-07 -6.137 -6.183 -0.045 (0) - Fe_triCl+2 1.017e-09 6.699e-10 -8.993 -9.174 -0.182 (0) - Fe_triCl2+ 3.046e-11 2.744e-11 -10.516 -10.562 -0.045 (0) - Fe_triCl3 2.511e-14 2.516e-14 -13.600 -13.599 0.001 (0) -Fe_di 7.948e-05 - Fe_di+2 7.875e-05 5.185e-05 -4.104 -4.285 -0.182 (0) - Fe_diCl+ 7.287e-07 6.564e-07 -6.137 -6.183 -0.045 (0) - Fe_diOH+ 1.048e-09 9.437e-10 -8.980 -9.025 -0.045 (0) -Fe_tri 2.052e-05 - Fe_tri(OH)2+ 1.902e-05 1.713e-05 -4.721 -4.766 -0.045 (0) - Fe_triOH+2 1.365e-06 8.988e-07 -5.865 -6.046 -0.182 (0) + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) + Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) + Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) + Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) +Fe_di 7.935e-05 + Fe_di+2 7.862e-05 5.177e-05 -4.104 -4.286 -0.182 (0) + Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) + Fe_diOH+ 1.040e-09 9.366e-10 -8.983 -9.028 -0.045 (0) +Fe_tri 2.065e-05 + Fe_tri(OH)2+ 1.913e-05 1.723e-05 -4.718 -4.764 -0.045 (0) + Fe_triOH+2 1.382e-06 9.096e-07 -5.860 -6.041 -0.182 (0) Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) - Fe_tri+3 6.194e-09 2.419e-09 -8.208 -8.616 -0.408 (0) - Fe_triCl+2 1.017e-09 6.699e-10 -8.993 -9.174 -0.182 (0) - Fe_tri2(OH)2+4 1.157e-10 2.174e-11 -9.937 -10.663 -0.726 (0) - Fe_triCl2+ 3.046e-11 2.744e-11 -10.516 -10.562 -0.045 (0) - Fe_tri(OH)4- 7.401e-12 6.667e-12 -11.131 -11.176 -0.045 (0) - Fe_tri3(OH)4+5 1.061e-12 7.782e-14 -11.974 -13.109 -1.134 (0) - Fe_triCl3 2.511e-14 2.516e-14 -13.600 -13.599 0.001 (0) + Fe_tri+3 6.306e-09 2.462e-09 -8.200 -8.609 -0.408 (0) + Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) + Fe_tri2(OH)2+4 1.185e-10 2.227e-11 -9.926 -10.652 -0.726 (0) + Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) + Fe_tri(OH)4- 7.358e-12 6.628e-12 -11.133 -11.179 -0.045 (0) + Fe_tri3(OH)4+5 1.093e-12 8.019e-14 -11.961 -13.096 -1.134 (0) + Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 - Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.13 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.31 + NaOH 5.213e-22 5.225e-22 -21.283 -21.282 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1306,7 +1318,7 @@ O(0) 5.465e-04 Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.31 -44.41 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.66 -4.08 1.58 NaCl + Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. diff --git a/ex9.sel b/ex9.sel index 65c30614..ec6fe1a1 100644 --- a/ex9.sel +++ b/ex9.sel @@ -1,13 +1,13 @@ Days Fe(2) Fe(3) pH si_goethite 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 - 1.1574e-03 9.8942e+01 1.0582e+00 6.0473e+00 6.6422e+00 - 5.7870e-03 9.8205e+01 1.7951e+00 5.8094e+00 6.6542e+00 - 4.1667e-02 9.6590e+01 3.4102e+00 5.5244e+00 6.6601e+00 - 1.6667e-01 9.4636e+01 5.3645e+00 5.3266e+00 6.6620e+00 - 4.1667e-01 9.2759e+01 7.2409e+00 5.1972e+00 6.6627e+00 - 1.0000e+00 9.0351e+01 9.6489e+00 5.0747e+00 6.6632e+00 - 2.0000e+00 8.7887e+01 1.2113e+01 4.9787e+00 6.6635e+00 - 4.0000e+00 8.4797e+01 1.5203e+01 4.8838e+00 6.6637e+00 - 6.0000e+00 8.2638e+01 1.7362e+01 4.8288e+00 6.6639e+00 - 8.0000e+00 8.0926e+01 1.9074e+01 4.7901e+00 6.6639e+00 - 1.0000e+01 7.9484e+01 2.0516e+01 4.7602e+00 6.6640e+00 + 1.1574e-03 9.8934e+01 1.0659e+00 6.0444e+00 6.6428e+00 + 5.7870e-03 9.8192e+01 1.8075e+00 5.8065e+00 6.6545e+00 + 4.1667e-02 9.6567e+01 3.4332e+00 5.5216e+00 6.6603e+00 + 1.6667e-01 9.4600e+01 5.4003e+00 5.3238e+00 6.6621e+00 + 4.1667e-01 9.2711e+01 7.2889e+00 5.1945e+00 6.6628e+00 + 1.0000e+00 9.0288e+01 9.7124e+00 5.0720e+00 6.6633e+00 + 2.0000e+00 8.7808e+01 1.2192e+01 4.9760e+00 6.6635e+00 + 4.0000e+00 8.4698e+01 1.5302e+01 4.8811e+00 6.6638e+00 + 6.0000e+00 8.2526e+01 1.7474e+01 4.8262e+00 6.6639e+00 + 8.0000e+00 8.0803e+01 1.9197e+01 4.7875e+00 6.6640e+00 + 1.0000e+01 7.9352e+01 2.0648e+01 4.7577e+00 6.6640e+00